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diff --git a/src/atomate2/jdftx/__init__.py b/src/atomate2/jdftx/__init__.py
new file mode 100644
index 0000000000..b9af3b34b0
--- /dev/null
+++ b/src/atomate2/jdftx/__init__.py
@@ -0,0 +1 @@
+"""Module for JDFTx workflows."""
diff --git a/src/atomate2/jdftx/files.py b/src/atomate2/jdftx/files.py
new file mode 100644
index 0000000000..7edd36d767
--- /dev/null
+++ b/src/atomate2/jdftx/files.py
@@ -0,0 +1,38 @@
+"""File operations and default JDFTx file names."""
+
+import logging
+
+# if TYPE_CHECKING:
+from pathlib import Path
+
+from pymatgen.core import Structure
+
+from atomate2.jdftx.sets.base import JdftxInputGenerator
+
+logger = logging.getLogger(__name__)
+
+
+def write_jdftx_input_set(
+ structure: Structure,
+ input_set_generator: JdftxInputGenerator,
+ directory: str | Path = ".",
+ **kwargs,
+) -> None:
+ """
+ Write JDFTx input set.
+
+ Parameters
+ ----------
+ structure : .Structure
+ A structure.
+ input_set_generator : .JdftxInputGenerator
+ A JDFTx input set generator.
+ directory : str or Path
+ The directory to write the input files to.
+ **kwargs
+ Keyword arguments to pass to :obj:`.JdftxInputSet.write_input`.
+ """
+ cis = input_set_generator.get_input_set(structure)
+
+ logger.info("Writing JDFTx input set.")
+ cis.write_input(directory, **kwargs)
diff --git a/src/atomate2/jdftx/jobs/__init__.py b/src/atomate2/jdftx/jobs/__init__.py
new file mode 100644
index 0000000000..3472cb94f5
--- /dev/null
+++ b/src/atomate2/jdftx/jobs/__init__.py
@@ -0,0 +1 @@
+"""Module for JDFTx jobs."""
diff --git a/src/atomate2/jdftx/jobs/adsorption.py b/src/atomate2/jdftx/jobs/adsorption.py
new file mode 100644
index 0000000000..bf754a627a
--- /dev/null
+++ b/src/atomate2/jdftx/jobs/adsorption.py
@@ -0,0 +1,42 @@
+"""Core jobs for running JDFTx calculations."""
+
+from __future__ import annotations
+
+import logging
+from dataclasses import dataclass, field
+from typing import TYPE_CHECKING
+
+from atomate2.jdftx.jobs.base import BaseJdftxMaker
+from atomate2.jdftx.sets.core import IonicMinSetGenerator
+
+if TYPE_CHECKING:
+ from atomate2.jdftx.sets.core import JdftxInputGenerator
+
+logger = logging.getLogger(__name__)
+
+
+@dataclass
+class SurfaceMinMaker(BaseJdftxMaker):
+ """Maker to create surface relaxation job."""
+
+ name: str = "surface_ionic_min"
+ input_set_generator: JdftxInputGenerator = field(
+ default_factory=lambda: IonicMinSetGenerator(
+ coulomb_truncation=True,
+ auto_kpoint_density=1000,
+ calc_type="surface",
+ )
+ )
+
+
+@dataclass
+class MolMinMaker(BaseJdftxMaker):
+ """Maker to create molecule relaxation job."""
+
+ name: str = "surface_ionic_min"
+ input_set_generator: JdftxInputGenerator = field(
+ default_factory=IonicMinSetGenerator(
+ coulomb_truncation=True,
+ calc_type="molecule",
+ )
+ )
diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py
new file mode 100644
index 0000000000..3e9b807cbc
--- /dev/null
+++ b/src/atomate2/jdftx/jobs/base.py
@@ -0,0 +1,140 @@
+"""Definition of base JDFTx job maker."""
+
+from __future__ import annotations
+
+import logging
+import os
+from dataclasses import dataclass, field
+from typing import TYPE_CHECKING
+
+from jobflow import Maker, Response, job
+
+from atomate2.jdftx.sets.base import JdftxInputGenerator
+
+if TYPE_CHECKING:
+ from collections.abc import Callable
+ from pathlib import Path
+
+ from pymatgen.core import Structure
+from pymatgen.core.trajectory import Trajectory
+from pymatgen.electronic_structure.bandstructure import (
+ BandStructure,
+ BandStructureSymmLine,
+)
+
+from atomate2.jdftx.files import write_jdftx_input_set
+from atomate2.jdftx.run import run_jdftx, should_stop_children
+from atomate2.jdftx.schemas.task import TaskDoc
+
+logger = logging.getLogger(__name__)
+
+_DATA_OBJECTS = [ # TODO update relevant list for JDFTx
+ BandStructure,
+ BandStructureSymmLine,
+ Trajectory,
+ "force_constants",
+ "normalmode_eigenvecs",
+ "bandstructure", # FIX: BandStructure is not currently MSONable
+]
+
+_INPUT_FILES = [
+ "init.in",
+ "init.lattice",
+ "init.ionpos",
+]
+
+# Output files.
+_OUTPUT_FILES = [ # TODO finish this list
+ "output.out",
+ "Ecomponents",
+ "wfns",
+ "bandProjections",
+ "boundCharge",
+ "lattice",
+ "ionpos",
+]
+
+
+def jdftx_job(method: Callable) -> job:
+ """
+ Decorate the ``make`` method of JDFTx job makers.
+
+ Parameters
+ ----------
+ method : callable
+ A BaseJdftxMaker.make method. This should not be specified directly and is
+ implied by the decorator.
+
+ Returns
+ -------
+ callable
+ A decorated version of the make function that will generate JDFTx jobs.
+ """
+ return job(method, data=_DATA_OBJECTS, output_schema=TaskDoc)
+
+
+@dataclass
+class BaseJdftxMaker(Maker):
+ """
+ Base JDFTx job maker.
+
+ Parameters
+ ----------
+ name : str
+ The job name.
+ input_set_generator : .JdftxInputGenerator
+ A generator used to make the input set.
+ write_input_set_kwargs : dict
+ Keyword arguments that will get passed to :obj:`.write_jdftx_input_set`.
+ run_jdftx_kwargs : dict
+ Keyword arguments that will get passed to :obj:`.run_jdftx`.
+ task_document_kwargs : dict
+ Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`.
+
+ """
+
+ name: str = "base JDFTx job"
+ input_set_generator: JdftxInputGenerator = field(
+ default_factory=JdftxInputGenerator
+ )
+ write_input_set_kwargs: dict = field(default_factory=dict)
+ run_jdftx_kwargs: dict = field(default_factory=dict)
+ task_document_kwargs: dict = field(default_factory=dict)
+
+ @jdftx_job
+ def make(self, structure: Structure) -> Response:
+ """Run a JDFTx calculation.
+
+ Parameters
+ ----------
+ structure : Structure
+ A pymatgen structure object.
+
+ Returns
+ -------
+ Response: A response object containing the output, detours and stop
+ commands of the JDFTx run.
+ """
+ # write jdftx input files
+ write_jdftx_input_set(
+ structure, self.input_set_generator, **self.write_input_set_kwargs
+ )
+ logger.info("Wrote JDFTx input files.")
+ # run jdftx
+ run_jdftx(**self.run_jdftx_kwargs)
+
+ current_dir = os.getcwd()
+ task_doc = get_jdftx_task_document(current_dir, **self.task_document_kwargs)
+
+ stop_children = should_stop_children(task_doc)
+
+ return Response(
+ stop_children=stop_children,
+ stored_data={},
+ output=task_doc,
+ )
+
+
+def get_jdftx_task_document(path: Path | str, **kwargs) -> TaskDoc:
+ """Get JDFTx Task Document using atomate2 settings."""
+ return TaskDoc.from_directory(path, **kwargs)
diff --git a/src/atomate2/jdftx/jobs/core.py b/src/atomate2/jdftx/jobs/core.py
new file mode 100644
index 0000000000..93f0222ab2
--- /dev/null
+++ b/src/atomate2/jdftx/jobs/core.py
@@ -0,0 +1,50 @@
+"""Core jobs for running JDFTx calculations."""
+
+from __future__ import annotations
+
+import logging
+from dataclasses import dataclass, field
+from typing import TYPE_CHECKING
+
+from atomate2.jdftx.jobs.base import BaseJdftxMaker
+from atomate2.jdftx.sets.core import (
+ IonicMinSetGenerator,
+ LatticeMinSetGenerator,
+ SinglePointSetGenerator,
+)
+
+if TYPE_CHECKING:
+ from atomate2.jdftx.sets.base import JdftxInputGenerator
+
+
+logger = logging.getLogger(__name__)
+
+
+@dataclass
+class SinglePointMaker(BaseJdftxMaker):
+ """Maker to create JDFTx ionic optimization job."""
+
+ name: str = "single_point"
+ input_set_generator: JdftxInputGenerator = field(
+ default_factory=SinglePointSetGenerator
+ )
+
+
+@dataclass
+class IonicMinMaker(BaseJdftxMaker):
+ """Maker to create JDFTx ionic optimization job."""
+
+ name: str = "ionic_min"
+ input_set_generator: JdftxInputGenerator = field(
+ default_factory=IonicMinSetGenerator
+ )
+
+
+@dataclass
+class LatticeMinMaker(BaseJdftxMaker):
+ """Maker to create JDFTx lattice optimization job."""
+
+ name: str = "lattice_min"
+ input_set_generator: JdftxInputGenerator = field(
+ default_factory=LatticeMinSetGenerator
+ )
diff --git a/src/atomate2/jdftx/run.py b/src/atomate2/jdftx/run.py
new file mode 100644
index 0000000000..0f7c2645b4
--- /dev/null
+++ b/src/atomate2/jdftx/run.py
@@ -0,0 +1,59 @@
+"""Functions to run JDFTx."""
+
+from __future__ import annotations
+
+from typing import TYPE_CHECKING, Any
+
+from custodian.jdftx.jobs import JDFTxJob
+from jobflow.utils import ValueEnum
+
+from atomate2 import SETTINGS
+from atomate2.jdftx.schemas.enums import JDFTxStatus
+from atomate2.jdftx.sets.base import FILE_NAMES
+
+if TYPE_CHECKING:
+ from atomate2.jdftx.schemas.task import TaskDoc
+
+
+class JobType(ValueEnum):
+ """Type of JDFTx job."""
+
+ NORMAL = "normal"
+ # Only running through Custodian now, can add DIRECT method later.
+
+
+def get_jdftx_cmd() -> str:
+ """Get the JDFTx run command."""
+ return SETTINGS.JDFTX_CMD
+
+
+def run_jdftx(
+ job_type: JobType | str = JobType.NORMAL,
+ jdftx_cmd: str = None,
+ jdftx_job_kwargs: dict[str, Any] = None,
+) -> None:
+ """Run JDFTx."""
+ jdftx_job_kwargs = jdftx_job_kwargs or {}
+ if jdftx_cmd is None:
+ jdftx_cmd = get_jdftx_cmd()
+
+ if job_type == JobType.NORMAL:
+ job = JDFTxJob(
+ jdftx_cmd,
+ input_file=FILE_NAMES["in"],
+ output_file=FILE_NAMES["out"],
+ **jdftx_job_kwargs,
+ )
+
+ job.run()
+
+
+def should_stop_children(
+ task_document: TaskDoc,
+) -> bool:
+ """
+ Parse JDFTx TaskDoc and decide whether to stop child processes.
+
+ If JDFTx failed, stop child processes.
+ """
+ return task_document.state == JDFTxStatus.SUCCESS
diff --git a/src/atomate2/jdftx/schemas/__init__.py b/src/atomate2/jdftx/schemas/__init__.py
new file mode 100644
index 0000000000..f14bc9a4a0
--- /dev/null
+++ b/src/atomate2/jdftx/schemas/__init__.py
@@ -0,0 +1 @@
+"""Module for JDFTx database schemas."""
diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py
new file mode 100644
index 0000000000..9f239bdffa
--- /dev/null
+++ b/src/atomate2/jdftx/schemas/calculation.py
@@ -0,0 +1,333 @@
+"""Core definitions of a JDFTx calculation document."""
+
+# mypy: ignore-errors
+
+import logging
+from pathlib import Path
+from typing import Optional, Union
+
+from pydantic import BaseModel, Field
+from pymatgen.core.structure import Structure
+from pymatgen.core.trajectory import Trajectory
+from pymatgen.io.jdftx.inputs import JDFTXInfile
+from pymatgen.io.jdftx.joutstructure import JOutStructure
+from pymatgen.io.jdftx.outputs import JDFTXOutfile
+
+from atomate2.jdftx.schemas.enums import CalcType, SolvationType, TaskType
+
+__author__ = "Cooper Tezak "
+logger = logging.getLogger(__name__)
+
+
+class Convergence(BaseModel):
+ """Schema for calculation convergence."""
+
+ converged: bool = Field(
+ default=True, description="Whether the JDFTx calculation converged"
+ )
+ geom_converged: Optional[bool] = Field(
+ default=True, description="Whether the ionic/lattice optimization converged"
+ )
+ elec_converged: Optional[bool] = Field(
+ default=True, description="Whether the last electronic optimization converged"
+ )
+ geom_converged_reason: Optional[str] = Field(
+ None, description="Reason ionic/lattice convergence was reached"
+ )
+ elec_converged_reason: Optional[str] = Field(
+ None, description="Reason electronic convergence was reached"
+ )
+
+ @classmethod
+ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile) -> "Convergence":
+ """Initialize Convergence from JDFTxOutfile."""
+ converged = jdftxoutput.converged
+ jstrucs = jdftxoutput.jstrucs
+ geom_converged = jstrucs.geom_converged
+ geom_converged_reason = jstrucs.geom_converged_reason
+ elec_converged = jstrucs.elec_converged
+ elec_converged_reason = jstrucs.elec_converged_reason
+ return cls(
+ converged=converged,
+ geom_converged=geom_converged,
+ geom_converged_reason=geom_converged_reason,
+ elec_converged=elec_converged,
+ elec_converged_reason=elec_converged_reason,
+ )
+
+
+class RunStatistics(BaseModel):
+ """JDFTx run statistics."""
+
+ total_time: Optional[float] = Field(
+ 0, description="Total wall time for this calculation"
+ )
+
+ @classmethod
+ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile) -> "RunStatistics":
+ """Initialize RunStatistics from JDFTXOutfile."""
+ t_s = jdftxoutput.t_s if hasattr(jdftxoutput, "t_s") else None
+
+ return cls(total_time=t_s)
+
+
+class CalculationInput(BaseModel):
+ """Document defining JDFTx calculation inputs."""
+
+ structure: Structure = Field(
+ None, description="input structure to JDFTx calculation"
+ )
+ jdftxinfile: dict = Field(None, description="input tags in JDFTx in file")
+
+ @classmethod
+ def from_jdftxinput(cls, jdftxinput: JDFTXInfile) -> "CalculationInput":
+ """
+ Create a JDFTx InputDoc schema from a JDFTXInfile object.
+
+ Parameters
+ ----------
+ jdftxinput
+ A JDFTXInfile object.
+
+ Returns
+ -------
+ CalculationInput
+ The input document.
+ """
+ return cls(
+ structure=jdftxinput.structure,
+ jdftxinfile=jdftxinput.as_dict(),
+ )
+
+
+class CalculationOutput(BaseModel):
+ """Document defining JDFTx calculation outputs."""
+
+ structure: Optional[Structure] = Field(
+ None,
+ description="optimized geometry of the structure after calculation",
+ )
+ parameters: Optional[dict] = Field(
+ None,
+ description="JDFTXOutfile dictionary from last JDFTx run",
+ )
+ forces: Optional[list] = Field(None, description="forces from last ionic step")
+ energy: float = Field(None, description="Final energy")
+ energy_type: str = Field(
+ "F", description="Type of energy returned by JDFTx (e.g., F, G)"
+ )
+ mu: float = Field(None, description="Fermi level of last electronic step")
+ lowdin_charges: Optional[list] = Field(
+ None, description="Lowdin charges from last electronic optimizaiton"
+ )
+ total_charge: float = Field(
+ None,
+ description=(
+ "Total system charge from last electronic step in number" "of electrons"
+ ),
+ )
+ stress: Optional[list[list]] = Field(
+ None, description="Stress from last lattice optimization step"
+ )
+ cbm: Optional[float] = Field(
+ None,
+ description="Conduction band minimum / LUMO from last electronic optimization",
+ )
+ vbm: Optional[float] = Field(
+ None, description="Valence band maximum /HOMO from last electonic optimization"
+ )
+ trajectory: Optional[Trajectory] = (
+ Field(None, description="Ionic trajectory from last JDFTx run"),
+ )
+
+ @classmethod
+ def from_jdftxoutput(
+ cls, jdftxoutput: JDFTXOutfile, **kwargs
+ ) -> "CalculationOutput":
+ """
+ Create a JDFTx output document from a JDFTXOutfile object.
+
+ Parameters
+ ----------
+ jdftxoutput
+ A JDFTXOutfile object.
+
+ Returns
+ -------
+ CalculationOutput
+ The output document.
+ """
+ optimized_structure: Structure = jdftxoutput.structure
+ forces = jdftxoutput.forces.tolist() if hasattr(jdftxoutput, "forces") else None
+ if hasattr(jdftxoutput, "stress"):
+ stress = None if jdftxoutput.stress is None else jdftxoutput.stress.tolist()
+ else:
+ stress = None
+ energy = jdftxoutput.e
+ energy_type = jdftxoutput.eopt_type
+ mu = jdftxoutput.mu
+ lowdin_charges = optimized_structure.site_properties.get("charges", None)
+ # total charge in number of electrons (negative of oxidation state)
+ total_charge = (
+ jdftxoutput.total_electrons_uncharged - jdftxoutput.total_electrons
+ )
+ cbm = jdftxoutput.lumo
+ vbm = jdftxoutput.homo
+ structure = joutstruct_to_struct(joutstruct=optimized_structure)
+ if kwargs.get("store_trajectory", True):
+ trajectory: Trajectory = jdftxoutput.trajectory
+ trajectory = trajectory.as_dict()
+ else:
+ trajectory = None
+ return cls(
+ structure=structure,
+ forces=forces,
+ energy=energy,
+ energy_type=energy_type,
+ mu=mu,
+ lowdin_charges=lowdin_charges,
+ total_charge=total_charge,
+ stress=stress,
+ cbm=cbm,
+ vbm=vbm,
+ trajectory=trajectory,
+ parameters=jdftxoutput.to_dict(),
+ )
+
+
+class Calculation(BaseModel):
+ """Full JDFTx calculation inputs and outputs."""
+
+ dir_name: str = Field(None, description="The directory for this JDFTx calculation")
+ input: CalculationInput = Field(
+ None, description="JDFTx input settings for the calculation"
+ )
+ output: CalculationOutput = Field(
+ None, description="The JDFTx calculation output document"
+ )
+ converged: Convergence = Field(None, description="JDFTx job conversion information")
+ run_stats: RunStatistics = Field(0, description="Statistics for the JDFTx run")
+ calc_type: CalcType = Field(None, description="Calculation type (e.g. PBE)")
+ task_type: TaskType = Field(
+ None, description="Task type (e.g. Lattice Optimization)"
+ )
+ solvation_type: SolvationType = Field(
+ None, description="Type of solvation model used (e.g. LinearPCM CANDLE)"
+ )
+
+ @classmethod
+ def from_files(
+ cls,
+ dir_name: Union[Path, str],
+ jdftxinput_file: Union[Path, str],
+ jdftxoutput_file: Union[Path, str],
+ jdftxinput_kwargs: Optional[dict] = None,
+ jdftxoutput_kwargs: Optional[dict] = None,
+ # **jdftx_calculation_kwargs, #TODO implement optional calcdoc kwargs
+ ) -> "Calculation":
+ """
+ Create a JDFTx calculation document from a directory and file paths.
+
+ Parameters
+ ----------
+ dir_name
+ The directory containing the JDFTx calculation outputs.
+ jdftxinput_file
+ Path to the JDFTx in file relative to dir_name.
+ jdftxoutput_file
+ Path to the JDFTx out file relative to dir_name.
+ jdftxinput_kwargs
+ Additional keyword arguments that will be passed to the
+ :obj:`.JDFTXInFile.from_file` method
+ jdftxoutput_kwargs
+ Additional keyword arguments that will be passed to the
+ :obj:`.JDFTXOutFile.from_file` method
+
+ Returns
+ -------
+ Calculation
+ A JDFTx calculation document.
+ """
+ jdftxinput_file = dir_name / jdftxinput_file
+ jdftxoutput_file = dir_name / jdftxoutput_file
+
+ jdftxinput_kwargs = jdftxinput_kwargs if jdftxinput_kwargs else {}
+ jdftxinput = JDFTXInfile.from_file(jdftxinput_file)
+
+ jdftxoutput_kwargs = jdftxoutput_kwargs if jdftxoutput_kwargs else {}
+ jdftxoutput = JDFTXOutfile.from_file(jdftxoutput_file)
+
+ input_doc = CalculationInput.from_jdftxinput(jdftxinput, **jdftxinput_kwargs)
+ output_doc = CalculationOutput.from_jdftxoutput(
+ jdftxoutput, **jdftxoutput_kwargs
+ )
+ logging.log(logging.DEBUG, f"{output_doc}")
+ converged = Convergence.from_jdftxoutput(jdftxoutput)
+ run_stats = RunStatistics.from_jdftxoutput(jdftxoutput)
+
+ calc_type = _calc_type(output_doc)
+ task_type = _task_type(output_doc)
+ solvation_type = _solvation_type(input_doc)
+
+ return cls(
+ dir_name=str(dir_name),
+ input=input_doc,
+ output=output_doc,
+ converged=converged,
+ run_stats=run_stats,
+ calc_type=calc_type,
+ task_type=task_type,
+ solvation_type=solvation_type,
+ )
+
+
+def _task_type(
+ outputdoc: CalculationOutput,
+) -> TaskType:
+ """Return TaskType for JDFTx calculation."""
+ jdftxoutput: dict = outputdoc.parameters
+ if not jdftxoutput.get("geom_opt"):
+ return TaskType("Single Point")
+ if jdftxoutput.get("geom_opt_type") == "lattice":
+ return TaskType("Lattice Optimization")
+ if jdftxoutput.get("geom_opt_type") == "ionic":
+ return TaskType("Ionic Optimization")
+ # TODO implement MD and frequency task types. Waiting on output parsers
+
+ return TaskType("Unknown")
+
+
+def _calc_type(
+ outputdoc: CalculationOutput,
+) -> CalcType:
+ jdftxoutput = outputdoc.parameters
+ xc = jdftxoutput.get("xc_func", None)
+ return CalcType(xc)
+
+
+def _solvation_type(inputdoc: CalculationInput) -> SolvationType:
+ jdftxinput: JDFTXInfile = inputdoc.jdftxinfile
+ fluid = jdftxinput.get("fluid", None)
+ if fluid is None:
+ return SolvationType("None")
+ fluid_solvent = jdftxinput.get("pcm-variant")
+ fluid_type = fluid.get("type")
+ solvation_type = f"{fluid_type} {fluid_solvent}"
+ return SolvationType(solvation_type)
+
+
+def joutstruct_to_struct(joutstruct: JOutStructure) -> Structure:
+ """Convert JOutStructre to Structure."""
+ lattice = joutstruct.lattice
+ cart_coords = joutstruct.cart_coords
+ species = joutstruct.species
+ struct = Structure(
+ lattice=lattice,
+ coords=cart_coords,
+ species=species,
+ coords_are_cartesian=True,
+ )
+ for prop, values in joutstruct.site_properties.items():
+ for isite, site in enumerate(struct):
+ site.properties[prop] = values[isite]
+ return struct
diff --git a/src/atomate2/jdftx/schemas/enums.py b/src/atomate2/jdftx/schemas/enums.py
new file mode 100644
index 0000000000..c27d76ebae
--- /dev/null
+++ b/src/atomate2/jdftx/schemas/enums.py
@@ -0,0 +1,66 @@
+"""Enums for constants across JDFTx schemas."""
+
+from emmet.core.utils import ValueEnum
+
+
+class JDFTxStatus(ValueEnum):
+ """JDFTx Calculation State."""
+
+ SUCCESS = "successful"
+ FAILED = "unsuccessful"
+
+
+class CalcType(ValueEnum):
+ """JDFTx calculation type."""
+
+ GGA = "gga"
+ GGA_PBE = "gga-PBE"
+ GGA_PBESOL = ("gga-PBEsol",)
+ GGA_PW91 = ("gga-PW91",)
+ HARTREE_FOCK = ("Hartree-Fock",)
+ HYB_HSE06 = ("hyb-HSE06",)
+ HYB_HSE12 = ("hyb-HSE12",)
+ HYB_HSE12S = ("hyb-HSE12s",)
+ HYB_PBE0 = ("hyb-PBE0",)
+ LDA = ("lda",)
+ LDA_PW = ("lda-PW",)
+ LDA_PW_PREC = ("lda-PW-prec",)
+ LDA_PZ = ("lda-PZ",)
+ LDA_TETER = ("lda-Teter",)
+ LDA_VWN = ("lda-VWN",)
+ MGGA_REVTPSS = ("mgga-revTPSS",)
+ MGGA_TPSS = ("mgga-TPSS",)
+ ORB_GLLBSC = ("orb-GLLBsc",)
+ POT_LB94 = "pot-LB94"
+
+
+class TaskType(ValueEnum):
+ """JDFTx task type."""
+
+ SINGLEPOINT = "Single Point"
+ LATTICEOPT = "Lattice Optimization"
+ IONOPT = "Ionic Optimization"
+ FREQ = "Frequency"
+ SOFTSPHERE = "SoftSphere"
+ DYNAMICS = "Molecular Dynamics"
+
+
+class SolvationType(ValueEnum):
+ """JDFTx solvent type."""
+
+ NONE = "None"
+ SALSA = "SaLSA"
+ CDFT = "Classical DFT"
+ CANON = "CANON"
+ LINEAR_CANDLE = "LinearPCM CANDLE"
+ LINEAR_SCCS_ANION = "LinearPCM SCCS_anion"
+ LINEAR_SCCS_CATION = "LinearPCM SCCS_anion"
+ LINEAR_SCCS_G03 = "LinearPCM SCCS_g03"
+ LINEAR_SCCS_G03BETA = "LinearPCM SCCS_g03beta"
+ LINEAR_SCCS_G03P = "LinearPCM SCCS_g03p"
+ LINEAR_SCCS_G03PBETA = "LinearPCM SCCS_g03pbeta"
+ LINEAR_SCCS_G09 = "LinearPCM SCCS_g09"
+ LINEAR_SCCS_G09BETA = "LinearPCM SCCS_g09beta"
+ LINEAR_SGA13 = "LinearPCM SGA13"
+ LINEAR_SOFTSPHERE = "LinearPCM SoftSphere"
+ NONLINEAR_SGA13 = "NonlinearPCM SGA13"
diff --git a/src/atomate2/jdftx/schemas/task.py b/src/atomate2/jdftx/schemas/task.py
new file mode 100644
index 0000000000..7582429fd8
--- /dev/null
+++ b/src/atomate2/jdftx/schemas/task.py
@@ -0,0 +1,150 @@
+# mypy: ignore-errors
+
+"""Core definition of a JDFTx Task Document."""
+
+import logging
+from pathlib import Path
+from typing import Any, Optional, Self, TypeVar, Union
+
+from custodian.jdftx.jobs import JDFTxJob # Waiting on Sophie's PR
+from emmet.core.structure import StructureMetadata
+from pydantic import BaseModel, Field
+
+from atomate2.jdftx.schemas.calculation import (
+ Calculation,
+ CalculationInput,
+ CalculationOutput,
+ RunStatistics,
+)
+from atomate2.jdftx.schemas.enums import JDFTxStatus, TaskType
+from atomate2.jdftx.sets.base import FILE_NAMES
+from atomate2.utils.datetime import datetime_str
+
+__author__ = "Cooper Tezak "
+
+logger = logging.getLogger(__name__)
+_T = TypeVar("_T", bound="TaskDoc")
+# _DERIVATIVE_FILES = ("GRAD", "HESS")
+
+
+class CustodianDoc(BaseModel):
+ """Custodian data for JDFTx calculations."""
+
+ corrections: Optional[list[Any]] = Field(
+ None,
+ title="Custodian Corrections",
+ description="list of custodian correction data for calculation.",
+ )
+
+ job: Optional[Union[dict[str, Any], JDFTxJob]] = Field(
+ None,
+ title="Custodian Job Data",
+ description="Job data logged by custodian.",
+ )
+
+
+class TaskDoc(StructureMetadata):
+ """Calculation-level details about JDFTx calculations."""
+
+ dir_name: Optional[Union[str, Path]] = Field(
+ None, description="The directory for this JDFTx task"
+ )
+ last_updated: str = Field(
+ default_factory=datetime_str,
+ description="Timestamp for this task document was last updated",
+ )
+ comnpleted_at: Optional[str] = Field(
+ None, description="Timestamp for when this task was completed"
+ )
+ calc_inputs: Optional[CalculationInput] = Field(
+ {}, description="JDFTx calculation inputs"
+ )
+ run_stats: Optional[dict[str, RunStatistics]] = Field(
+ None,
+ description="Summary of runtime statistics for each calculation in this task",
+ )
+ calc_outputs: Optional[CalculationOutput] = Field(
+ None,
+ description="JDFTx calculation outputs",
+ )
+ state: Optional[JDFTxStatus] = Field(
+ None, description="State of this JDFTx calculation"
+ )
+ task_type: Optional[TaskType] = Field(
+ None, description="The type of task this calculation is"
+ )
+
+ @classmethod
+ def from_directory(
+ cls: type[_T],
+ dir_name: Union[Path, str],
+ additional_fields: dict[str, Any] = None,
+ # **jdftx_calculation_kwargs, #TODO implement
+ ) -> Self:
+ """
+ Create a task document from a directory containing JDFTx files.
+
+ Parameters
+ ----------
+ dir_name
+ The path to the folder containing the calculation outputs.
+ store_additional_json
+ Whether to store additional json files in the calculation directory.
+ additional_fields
+ dictionary of additional fields to add to output document.
+ **jdftx_calculation_kwargs
+ Additional parsing options that will be passed to the
+ :obj:`.Calculation.from_qchem_files` function.
+
+ Returns
+ -------
+ TaskDoc
+ A task document for the JDFTx calculation
+ """
+ logger.info(f"Getting task doc in: {dir_name}")
+
+ additional_fields = additional_fields or {}
+ dir_name = Path(dir_name)
+ calc_doc = Calculation.from_files(
+ dir_name=dir_name,
+ jdftxinput_file=FILE_NAMES["in"],
+ jdftxoutput_file=FILE_NAMES["out"],
+ # **jdftx_calculation_kwargs, # still need to implement
+ )
+
+ doc = cls.from_structure(
+ meta_structure=calc_doc.output.structure,
+ dir_name=dir_name,
+ calc_outputs=calc_doc.output,
+ calc_inputs=calc_doc.input,
+ task_type=calc_doc.task_type,
+ )
+
+ return doc.model_copy(update=additional_fields)
+
+
+def get_uri(dir_name: Union[str, Path]) -> str:
+ """
+ Return the URI path for a directory.
+
+ This allows files hosted on different file servers to have distinct locations.
+
+ Parameters
+ ----------
+ dir_name : str or Path
+ A directory name.
+
+ Returns
+ -------
+ str
+ Full URI path, e.g., "fileserver.host.com:/full/payj/of/fir_name".
+ """
+ import socket
+
+ fullpath = Path(dir_name).absolute()
+ hostname = socket.gethostname()
+ try:
+ hostname = socket.gethostbyaddr(hostname)[0]
+ except (socket.gaierror, socket.herror) as e:
+ raise Warning(f"Could not resolve hostname for {fullpath}") from e
+ return f"{hostname}:{fullpath}"
diff --git a/src/atomate2/jdftx/sets/BaseJdftxSet.yaml b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml
new file mode 100644
index 0000000000..f6aa8f6bf6
--- /dev/null
+++ b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml
@@ -0,0 +1,67 @@
+# Default JDFTx settings for atomate2 calculations.
+### Functional ###
+elec-ex-corr: gga
+van-der-waals: D3
+
+### Electronic Parameters ###
+elec-cutoff:
+ Ecut: 20
+ EcutRho: 100
+electronic-minimize:
+ nIterations: 100
+ energyDiffThreshold: 1.0e-07
+elec-smearing:
+ smearingType: Fermi
+ smearingWidth: 0.001
+# elec-initial-magnetization:
+# M: 0
+# constrain: False
+spintype: z-spin
+core-overlap-check: none
+converge-empty-states: True
+band-projection-params:
+ ortho: True
+ norm: False
+
+### Lattice / Unit Cell ###
+latt-move-scale:
+ s0: 0
+ s1: 0
+ s2: 0
+lattice-minimize:
+ nIterations: 00
+symmetries: none
+#coulomb-interaction: slab 001
+#coords-type Lattice
+
+### Solvation & Bias ###
+# fluid: LinearPCM
+# pcm-variant: CANDLE
+# fluid-solvent: H2O
+# fluid-cation:
+# name: Na+
+# concentration: 0.5
+# fluid-anion:
+# name: F-
+# concentration: 0.5
+
+### Pseudopotential ###
+ion-species: GBRV_v1.5/$ID_pbe_v1.uspp
+
+
+### Output Files ###
+dump-name: jdftx.$VAR
+dump:
+ - End:
+ Dtot: True
+ State: True
+ BoundCharge: True
+ Forces: True
+ Ecomponents: True
+ VfluidTot: True
+ ElecDensity: True
+ KEdensity: True
+ EigStats: True
+ BandEigs: True
+ BandProjections: True
+ DOS: True
diff --git a/src/atomate2/jdftx/sets/BeastConfig.yaml b/src/atomate2/jdftx/sets/BeastConfig.yaml
new file mode 100644
index 0000000000..bf114d4200
--- /dev/null
+++ b/src/atomate2/jdftx/sets/BeastConfig.yaml
@@ -0,0 +1,5 @@
+kpoint-density: 1000
+coulomb-truncation: True
+bands_multiplier: 1.2
+ASHEP: # absolute SHE potential in V
+ CANDLE: -4.66
diff --git a/src/atomate2/jdftx/sets/PseudosConfig.yaml b/src/atomate2/jdftx/sets/PseudosConfig.yaml
new file mode 100644
index 0000000000..9c55dca934
--- /dev/null
+++ b/src/atomate2/jdftx/sets/PseudosConfig.yaml
@@ -0,0 +1,200 @@
+# Number of electrons for each element in each pseudopotential
+GBRV:
+ suffixes:
+ - _pbe.uspp
+ Cd: 12
+ Be: 4
+ Br: 7
+ Fe: 16
+ K: 9
+ Rb: 9
+ Os: 16
+ La: 11
+ Tc: 15
+ Ni: 18
+ Te: 6
+ Ti: 12
+ Rh: 15
+ Ga: 19
+ Se: 6
+ Au: 11
+ Mn: 15
+ Ru: 16
+ Zr: 12
+ Pd: 16
+ Re: 15
+ F: 7
+ N: 5
+ Cs: 9
+ Sn: 14
+ Hg: 12
+ Ta: 13
+ Ir: 15
+ Hf: 12
+ Ca: 10
+ Si: 4
+ Sr: 10
+ Bi: 15
+ Li: 3
+ W: 14
+ B: 3
+ P: 5
+ As: 5
+ Ge: 14
+ V: 13
+ Zn: 20
+ Mg: 10
+ Y: 11
+ Pb: 14
+ Sb: 15
+ Al: 3
+ Ba: 10
+ Cr: 14
+ Mo: 14
+ I: 7
+ O: 6
+ Nb: 13
+ Ag: 19
+ Cu: 19
+ Tl: 13
+ C: 4
+ Co: 17
+ Pt: 16
+ S: 6
+ Na: 9
+ Sc: 11
+ Cl: 7
+ In: 13
+ H: 1
+
+GBRV_v1.5:
+ Cd: 12
+ Be: 4
+ Br: 7
+ Fe: 16
+ K: 9
+ Rb: 9
+ Os: 16
+ La: 11
+ Tc: 15
+ Ni: 18
+ Te: 6
+ Ti: 12
+ Rh: 15
+ Ga: 19
+ Se: 6
+ Au: 11
+ Mn: 15
+ Ru: 16
+ Zr: 12
+ Pd: 16
+ Re: 15
+ F: 7
+ N: 5
+ Cs: 9
+ Sn: 14
+ Hg: 12
+ Ta: 13
+ Ir: 15
+ Hf: 12
+ Ca: 10
+ Si: 4
+ Sr: 10
+ Bi: 15
+ Li: 3
+ W: 14
+ B: 3
+ P: 5
+ As: 5
+ Ge: 14
+ V: 13
+ Zn: 20
+ Mg: 10
+ Y: 11
+ Pb: 14
+ Sb: 15
+ Al: 3
+ Ba: 10
+ Cr: 14
+ Mo: 14
+ I: 7
+ O: 6
+ Nb: 13
+ Ag: 19
+ Cu: 19
+ Tl: 13
+ C: 4
+ Co: 17
+ Pt: 16
+ S: 6
+ Na: 9
+ Sc: 11
+ Cl: 7
+ In: 13
+ H: 1
+
+SG15:
+ Cd: 12
+ Be: 4
+ Br: 7
+ Fe: 16
+ K: 9
+ Rb: 9
+ Os: 16
+ La: 11
+ Tc: 15
+ Ni: 18
+ Te: 6
+ Ti: 12
+ Rh: 15
+ Ga: 19
+ Se: 6
+ Au: 11
+ Mn: 15
+ Ru: 16
+ Zr: 12
+ Pd: 16
+ Re: 15
+ F: 7
+ N: 5
+ Cs: 9
+ Sn: 14
+ Hg: 12
+ Ta: 13
+ Ir: 15
+ Hf: 12
+ Ca: 10
+ Si: 4
+ Sr: 10
+ Bi: 15
+ Li: 3
+ W: 14
+ B: 3
+ P: 5
+ As: 5
+ Ge: 14
+ V: 13
+ Zn: 20
+ Mg: 10
+ Y: 11
+ Pb: 14
+ Sb: 15
+ Al: 3
+ Ba: 10
+ Cr: 14
+ Mo: 14
+ I: 7
+ O: 6
+ Nb: 13
+ Ag: 19
+ Cu: 19
+ Tl: 13
+ C: 4
+ Co: 17
+ Pt: 16
+ S: 6
+ Na: 9
+ Sc: 11
+ Cl: 7
+ In: 13
+ H: 1
diff --git a/src/atomate2/jdftx/sets/__init__.py b/src/atomate2/jdftx/sets/__init__.py
new file mode 100644
index 0000000000..373e641cdd
--- /dev/null
+++ b/src/atomate2/jdftx/sets/__init__.py
@@ -0,0 +1 @@
+"""Module for JDFTx input sets."""
diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py
new file mode 100644
index 0000000000..13cea2f6f2
--- /dev/null
+++ b/src/atomate2/jdftx/sets/base.py
@@ -0,0 +1,407 @@
+"""Module defining base JDFTx input set and generator."""
+
+from __future__ import annotations
+
+import os
+from collections import defaultdict
+from dataclasses import dataclass, field
+from importlib.resources import files as get_mod_path
+from pathlib import Path
+from typing import TYPE_CHECKING, Any
+
+import numpy as np
+from monty.serialization import loadfn
+from pymatgen.core.units import ang_to_bohr, eV_to_Ha
+from pymatgen.io.core import InputGenerator, InputSet
+from pymatgen.io.jdftx.inputs import JDFTXInfile, JDFTXStructure
+from pymatgen.io.vasp import Kpoints
+
+from atomate2 import SETTINGS
+
+if TYPE_CHECKING:
+ from pymatgen.core import Structure
+ from pymatgen.util.typing import Kpoint, PathLike
+
+
+_BASE_JDFTX_SET = loadfn(get_mod_path("atomate2.jdftx.sets") / "BaseJdftxSet.yaml")
+_BEAST_CONFIG = loadfn(get_mod_path("atomate2.jdftx.sets") / "BeastConfig.yaml")
+_PSEUDO_CONFIG = loadfn(get_mod_path("atomate2.jdftx.sets") / "PseudosConfig.yaml")
+FILE_NAMES = {"in": "init.in", "out": "jdftx.out"}
+
+
+class JdftxInputSet(InputSet):
+ """
+ A class to represent a JDFTx input file as a JDFTx InputSet.
+
+ Parameters
+ ----------
+ jdftxinput
+ A JdftxInput object
+ """
+
+ def __init__(self, jdftxinput: JDFTXInfile, jdftxstructure: JDFTXStructure) -> None:
+ self.jdftxstructure = jdftxstructure
+ self.jdftxinput = jdftxinput
+
+ def write_input(
+ self,
+ directory: str | Path,
+ infile: PathLike = FILE_NAMES["in"],
+ make_dir: bool = True,
+ overwrite: bool = True,
+ ) -> None:
+ """Write JDFTx input file to a directory.
+
+ Parameters
+ ----------
+ directory
+ Directory to write input files to.
+ make_dir
+ Whether to create the directory if it does not already exist.
+ overwrite
+ Whether to overwrite an input file if it already exists.
+ """
+ directory = Path(directory)
+ if make_dir:
+ os.makedirs(directory, exist_ok=True)
+
+ if not overwrite and (directory / infile).exists():
+ raise FileExistsError(f"{directory / infile} already exists.")
+
+ jdftxinput = condense_jdftxinputs(self.jdftxinput, self.jdftxstructure)
+
+ jdftxinput.write_file(filename=(directory / infile))
+
+ @staticmethod
+ def from_directory(
+ directory: str | Path,
+ ) -> JdftxInputSet:
+ """Load a set of JDFTx inputs from a directory.
+
+ Parameters
+ ----------
+ directory
+ Directory to read JDFTx inputs from.
+ """
+ directory = Path(directory)
+ jdftxinput = JDFTXInfile.from_file(directory / "input.in")
+ jdftxstructure = jdftxinput.to_JDFTXStructure(jdftxinput)
+ return JdftxInputSet(jdftxinput=jdftxinput, jdftxstructure=jdftxstructure)
+
+
+@dataclass
+class JdftxInputGenerator(InputGenerator):
+ """A class to generate JDFTx input sets.
+
+ Args:
+ user_settings (dict): User JDFTx settings. This allows the user to
+ override the default JDFTx settings loaded in the default_settings
+ argument.
+ coulomb_truncation (bool) = False:
+ Whether to use coulomb truncation and calculate the coulomb
+ truncation center. Only works for molecules and slabs.
+ auto_kpoint_density (int) = 1000:
+ Reciprocal k-point density for automatic k-point calculation. If
+ k-points are specified in user_settings, they will not be
+ overridden.
+ potential (None, float) = None:
+ Potential vs SHE for GC-DFT calculation.
+ calc_type (str) = "bulk":
+ Type of calculation used for setting input parameters. Options are:
+ ["bulk", "surface", "molecule"].
+ pseudopotentials (str) = "GBRV"
+ config_dict (dict): The config dictionary used to set input parameters
+ used in the calculation of JDFTx tags.
+ default_settings: Default JDFTx settings.
+ """
+
+ # copy _BASE_JDFTX_SET to ensure each class instance has its own copy
+ # otherwise in-place changes can affect other instances
+ user_settings: dict = field(default_factory=dict)
+ coulomb_truncation: bool = False
+ auto_kpoint_density: int = 1000
+ potential: None | float = None
+ calc_type: str = "bulk"
+ pseudopotentials: str = "GBRV"
+ config_dict: dict = field(default_factory=lambda: _BEAST_CONFIG)
+ default_settings: dict = field(default_factory=lambda: _BASE_JDFTX_SET)
+
+ def __post_init__(self) -> None:
+ """Post init formatting of arguments."""
+ calc_type_options = ["bulk", "surface", "molecule"]
+ if self.calc_type not in calc_type_options:
+ raise ValueError(
+ f"calc type f{self.calc_type} not in list of supported calc "
+ "types: {calc_type_options}."
+ )
+ self.settings = self.default_settings.copy()
+ self.settings.update(self.user_settings)
+ # set default coords-type to Cartesian
+ if "coords-type" not in self.settings:
+ self.settings["coords-type"] = "Cartesian"
+ self._apply_settings(self.settings)
+
+ def _apply_settings(
+ self, settings: dict[str, Any]
+ ) -> None: # settings as attributes
+ for key, value in settings.items():
+ setattr(self, key, value)
+
+ def get_input_set(
+ self,
+ structure: Structure = None,
+ ) -> JdftxInputSet:
+ """Get a JDFTx input set for a structure.
+
+ Parameters
+ ----------
+ structure
+ A Pymatgen Structure.
+
+ Returns
+ -------
+ JdftxInputSet
+ A JDFTx input set.
+ """
+ self.settings.update(self.user_settings)
+ self.set_kgrid(structure=structure)
+ self.set_coulomb_interaction(structure=structure)
+ self.set_nbands(structure=structure)
+ self.set_mu()
+ self.set_pseudos()
+ self.set_magnetic_moments(structure=structure)
+ self._apply_settings(self.settings)
+
+ jdftx_structure = JDFTXStructure(structure)
+ jdftxinputs = self.settings
+ jdftxinput = JDFTXInfile.from_dict(jdftxinputs)
+
+ return JdftxInputSet(jdftxinput=jdftxinput, jdftxstructure=jdftx_structure)
+
+ def set_kgrid(self, structure: Structure) -> Kpoint:
+ """Get k-point grid.
+
+ Parameters
+ ----------
+ structure
+ A pymatgen structure.
+
+ Returns
+ -------
+ Kpoints
+ A tuple of integers specifying the k-point grid.
+ """
+ # never override k grid definition in user settings
+ if "kpoint-folding" in self.user_settings:
+ return
+ # calculate k-grid with k-point density
+ kpoints = Kpoints.automatic_density(
+ structure=structure, kppa=self.auto_kpoint_density
+ )
+ kpoints = kpoints.kpts[0]
+ if self.calc_type == "surface":
+ kpoints = (kpoints[0], kpoints[1], 1)
+ elif self.calc_type == "molecule":
+ kpoints = (1, 1, 1)
+ kpoint_update = {
+ "kpoint-folding": {
+ "n0": kpoints[0],
+ "n1": kpoints[1],
+ "n2": kpoints[2],
+ }
+ }
+ self.settings.update(kpoint_update)
+ return
+
+ def set_coulomb_interaction(
+ self,
+ structure: Structure,
+ ) -> JDFTXInfile:
+ """
+ Set coulomb-interaction and coulomb-truncation for JDFTXInfile.
+
+ Description
+
+ Parameters
+ ----------
+ structure
+ A pymatgen structure
+
+ Returns
+ -------
+ jdftxinputs
+ A pymatgen.io.jdftx.inputs.JDFTXInfile object
+
+ """
+ if "coulomb-interaction" in self.settings:
+ return
+ if self.calc_type == "bulk":
+ self.settings["coulomb-interaction"] = {
+ "truncationType": "Periodic",
+ }
+ return
+ if self.calc_type == "surface":
+ self.settings["coulomb-interaction"] = {
+ "truncationType": "Slab",
+ "dir": "001",
+ }
+ elif self.calc_type == "molecule":
+ self.settings["coulomb-interaction"] = {
+ "truncationType": "Isolated",
+ }
+ com = center_of_mass(structure=structure)
+ if self.settings["coords-type"] == "Cartesian":
+ com = com @ structure.lattice.matrix * ang_to_bohr
+ elif self.settings["coords-type"] == "Lattice":
+ com = com * ang_to_bohr
+ self.settings["coulomb-truncation-embed"] = {
+ "c0": com[0],
+ "c1": com[1],
+ "c2": com[2],
+ }
+ return
+
+ def set_nbands(self, structure: Structure) -> None:
+ """Set number of bands in DFT calculation."""
+ nelec = 0
+ for atom in structure.species:
+ nelec += _PSEUDO_CONFIG[self.pseudopotentials][str(atom)]
+ nbands_add = int(nelec / 2) + 10
+ nbands_mult = int(nelec / 2) * _BEAST_CONFIG["bands_multiplier"]
+ self.settings["elec-n-bands"] = max(nbands_add, nbands_mult)
+
+ def set_pseudos(
+ self,
+ ) -> None:
+ """Set ion-species tag corresponding to pseudopotentials."""
+ if SETTINGS.JDFTX_PSEUDOS_DIR is not None:
+ pseudos_str = str(
+ Path(SETTINGS.JDFTX_PSEUDOS_DIR) / Path(self.pseudopotentials)
+ )
+ else:
+ pseudos_str = self.pseudopotentials
+
+ add_tags = [
+ pseudos_str + "/$ID" + suffix
+ for suffix in _PSEUDO_CONFIG[self.pseudopotentials]["suffixes"]
+ ]
+ # do not override pseudopotentials in settings
+ if "ion-species" in self.settings:
+ return
+ self.settings["ion-species"] = add_tags
+ return
+
+ def set_mu(self) -> None:
+ """Set absolute electron chemical potential (fermi level) for GC-DFT."""
+ # never override mu in settings
+ if "target-mu" in self.settings or self.potential is None:
+ return
+ solvent_model = self.settings["pcm-variant"]
+ ashep = _BEAST_CONFIG["ASHEP"][solvent_model]
+ # calculate absolute potential in Hartree
+ mu = -(ashep - self.potential) / eV_to_Ha
+ self.settings["target-mu"] = {"mu": mu}
+ return
+
+ def set_magnetic_moments(self, structure: Structure) -> None:
+ """Set the magnetic moments for each atom in the structure.
+
+ If the user specified magnetic moments as JDFTx tags, they will
+ not be prioritized. The user can also set the magnetic moments in
+ the site_params dictionary attribute of the structure. If neither above
+ options are set, the code will initialize all metal atoms with +5
+ magnetic moments.
+
+ Parameters
+ ----------
+ structure
+ A pymatgen structure
+
+ Returns
+ -------
+ None
+ """
+ # check if user set JFDTx magnetic tags and return if true
+ if (
+ "initial-magnetic-moments" in self.settings
+ or "elec-initial-magnetization" in self.settings
+ ):
+ return
+ # if magmoms set on structure, build JDFTx tag
+ if "magmom" in structure.site_properties:
+ if len(structure.species) != len(structure.site_properties["magmom"]):
+ raise ValueError(
+ f"length of magmom, {structure.site_properties['magmom']} "
+ "does not match number of species in structure, "
+ f"{len(structure.species)}."
+ )
+ magmoms = defaultdict(list)
+ for magmom, species in zip(
+ structure.site_properties["magmom"], structure.species, strict=False
+ ):
+ magmoms[species].append(magmom)
+ tag_str = ""
+ for element, magmom_list in magmoms.items():
+ tag_str += f"{element} " + " ".join(list(map(str, magmom_list))) + " "
+ # set magmoms to +5 for all metals in structure.
+ else:
+ magmoms = defaultdict(list)
+ for species in structure.species:
+ if species.is_metal:
+ magmoms[str(species)].append(5)
+ else:
+ magmoms[str(species)].append(0)
+ tag_str = ""
+ for element, magmom_list in magmoms.items():
+ tag_str += f"{element} " + " ".join(list(map(str, magmom_list))) + " "
+ self.settings["initial-magnetic-moments"] = tag_str
+ return
+
+
+def condense_jdftxinputs(
+ jdftxinput: JDFTXInfile, jdftxstructure: JDFTXStructure
+) -> JDFTXInfile:
+ """
+ Combine JDFTXInfile and JDFTxStructure into complete JDFTXInfile.
+
+ Function combines a JDFTXInfile class with calculation
+ settings and a JDFTxStructure that defines the structure
+ into one JDFTXInfile instance.
+
+ Parameters
+ ----------
+ jdftxinput: JDFTXInfile
+ A JDFTXInfile object with calculation settings.
+
+ jdftxstructure: JDFTXStructure
+ A JDFTXStructure object that defines the structure.
+
+ Returns
+ -------
+ JDFTXInfile
+ A JDFTXInfile that includes the calculation
+ parameters and input structure.
+ """
+ # force Cartesian coordinates
+ coords_type = jdftxinput.get("coords-type")
+ return jdftxinput + JDFTXInfile.from_str(
+ jdftxstructure.get_str(in_cart_coords=(coords_type == "Cartesian"))
+ )
+
+
+def center_of_mass(structure: Structure) -> np.ndarray:
+ """
+ Calculate center of mass.
+
+ Parameters
+ ----------
+ structure: Structure
+ A pymatgen structure
+
+ Returns
+ -------
+ np.ndarray
+ A numpy array containing the center of mass in fractional coordinates.
+ """
+ weights = [site.species.weight for site in structure]
+ return np.average(structure.frac_coords, weights=weights, axis=0)
diff --git a/src/atomate2/jdftx/sets/core.py b/src/atomate2/jdftx/sets/core.py
new file mode 100644
index 0000000000..188feb5df7
--- /dev/null
+++ b/src/atomate2/jdftx/sets/core.py
@@ -0,0 +1,62 @@
+"""Module defining core JDFTx input set generators."""
+
+from __future__ import annotations
+
+import logging
+from dataclasses import dataclass, field
+
+from atomate2.jdftx.sets.base import _BASE_JDFTX_SET, JdftxInputGenerator
+
+logger = logging.getLogger(__name__)
+
+
+@dataclass
+class SinglePointSetGenerator(JdftxInputGenerator):
+ """Class to generate JDFTx input sets that follow BEAST convention."""
+
+ default_settings: dict = field(
+ default_factory=lambda: {
+ **_BASE_JDFTX_SET,
+ }
+ )
+
+
+@dataclass
+class IonicMinSetGenerator(JdftxInputGenerator):
+ """Class to generate JDFTx relax sets."""
+
+ default_settings: dict = field(
+ default_factory=lambda: {
+ **_BASE_JDFTX_SET,
+ "ionic-minimize": {"nIterations": 100},
+ }
+ )
+
+
+@dataclass
+class LatticeMinSetGenerator(JdftxInputGenerator):
+ """Class to generate JDFTx lattice minimization sets."""
+
+ default_settings: dict = field(
+ default_factory=lambda: {
+ **_BASE_JDFTX_SET,
+ "lattice-minimize": {"nIterations": 100},
+ "latt-move-scale": {"s0": 1, "s1": 1, "s2": 1},
+ }
+ )
+
+
+class BEASTSetGenerator(JdftxInputGenerator):
+ """Generate BEAST Database ionic relaxation set."""
+
+ default_settings: dict = field(
+ default_factory=lambda: {
+ **_BASE_JDFTX_SET,
+ "fluid": {"type": "LinearPCM"},
+ "pcm-variant": "CANDLE",
+ "fluid-solvent": {"name": "H2O"},
+ "fluid-cation": {"name": "Na+", "concentration": 0.5},
+ "fluid-anion": {"name": "F-", "concentration": 0.5},
+ "ionic-minimize": {"nIterations": 100},
+ }
+ )
diff --git a/src/atomate2/settings.py b/src/atomate2/settings.py
index 912013fc27..4d71248d88 100644
--- a/src/atomate2/settings.py
+++ b/src/atomate2/settings.py
@@ -243,6 +243,12 @@ class Atomate2Settings(BaseSettings):
"parsing QChem directories useful for storing duplicate of FW.json",
)
+ JDFTX_CMD: str = Field("jdftx", description="Command to run jdftx.")
+
+ JDFTX_PSEUDOS_DIR: Optional[str] = Field(
+ None, description="location of JDFTX pseudopotentials."
+ )
+
@model_validator(mode="before")
@classmethod
def load_default_settings(cls, values: dict[str, Any]) -> dict[str, Any]:
diff --git a/tests/cp2k/conftest.py b/tests/cp2k/conftest.py
index 45661d6ad4..a549f5b421 100644
--- a/tests/cp2k/conftest.py
+++ b/tests/cp2k/conftest.py
@@ -111,9 +111,11 @@ def mock_run_cp2k(*args, **kwargs):
name = CURRENT_JOB.job.name
ref_path = cp2k_test_dir / _REF_PATHS[name]
- fake_run_cp2k(ref_path, **_FAKE_RUN_CP2K_KWARGS.get(name, {}))
+ fake_run_cp2k(check_input, ref_path, **_FAKE_RUN_CP2K_KWARGS.get(name, {}))
- get_input_set_orig = Cp2kInputGenerator.get_input_set
+ get_input_set_orig = (
+ Cp2kInputGenerator.get_input_set
+ ) # doesn't call it, just assigns the method
def mock_get_input_set(self, *args, **kwargs):
return get_input_set_orig(self, *args, **kwargs)
@@ -137,6 +139,7 @@ def _run(ref_paths, fake_run_cp2k_kwargs=None):
def fake_run_cp2k(
+ check_input,
ref_path: str | Path,
input_settings: Sequence[str] = (),
check_inputs: Sequence[Literal["cp2k.inp"]] = _VFILES,
@@ -161,7 +164,7 @@ def fake_run_cp2k(
ref_path = Path(ref_path)
- if "incar" in check_inputs:
+ if "cp2k.inp" in check_inputs:
check_input(ref_path, input_settings)
logger.info("Verified inputs successfully")
@@ -180,7 +183,11 @@ def check_input():
from pymatgen.io.cp2k.inputs import Cp2kInput
def _check_input(ref_path, user_input: Cp2kInput):
+ logger.info("Entering _check_input")
+ logger.info("ref_path: %s", ref_path)
+ logger.info("user_input: %s", user_input)
ref_input = Cp2kInput.from_file(ref_path / "inputs" / "cp2k.inp")
+
user_input.verbosity(verbosity=False)
ref_input.verbosity(verbosity=False)
user_string = " ".join(user_input.get_str().lower().split())
diff --git a/tests/cp2k/jobs/output.txt b/tests/cp2k/jobs/output.txt
new file mode 100644
index 0000000000..dbf6be3faa
--- /dev/null
+++ b/tests/cp2k/jobs/output.txt
@@ -0,0 +1,291 @@
+/Users/sophi/envs/jobflow_py310/lib/python3.10/site-packages/paramiko/pkey.py:100: CryptographyDeprecationWarning: TripleDES has been moved to cryptography.hazmat.decrepit.ciphers.algorithms.TripleDES and will be removed from this module in 48.0.0.
+ "cipher": algorithms.TripleDES,
+/Users/sophi/envs/jobflow_py310/lib/python3.10/site-packages/paramiko/transport.py:259: CryptographyDeprecationWarning: TripleDES has been moved to cryptography.hazmat.decrepit.ciphers.algorithms.TripleDES and will be removed from this module in 48.0.0.
+ "class": algorithms.TripleDES,
+============================= test session starts ==============================
+platform darwin -- Python 3.10.11, pytest-8.3.2, pluggy-1.5.0
+rootdir: /Users/sophi/envs/jobflow_py310/src/atomate2
+configfile: pyproject.toml
+plugins: cov-5.0.0, nbmake-1.5.4, mock-3.14.0
+collected 1 item
+
+test_core.py /Users/sophi/envs/jobflow_py310/lib/python3.10/site-packages/pydantic/_internal/_fields.py:201: UserWarning: Field name "schema" in "TaskDocument" shadows an attribute in parent "StructureMetadata"
+ warnings.warn(
+/Users/sophi/envs/jobflow_py310/lib/python3.10/site-packages/pydantic/_internal/_fields.py:201: UserWarning: Field name "schema" in "TaskDocument" shadows an attribute in parent "MoleculeMetadata"
+ warnings.warn(
+2024-09-16 14:07:39,980 INFO Started executing jobs locally
+2024-09-16 14:07:40,041 INFO Starting job - static (e6f8546f-69d4-4f05-8db5-86135bec3657)
+/Users/sophi/envs/jobflow_py310/src/pymatgen/src/pymatgen/io/cp2k/sets.py:225: UserWarning: As of 2022.1, kpoints not supported with OT. Defaulting to diagonalization
+ warnings.warn("As of 2022.1, kpoints not supported with OT. Defaulting to diagonalization")
+2024-09-16 14:07:40,085 INFO Writing CP2K input set.
+2024-09-16 14:07:40,087 INFO Running fake CP2K.
+2024-09-16 14:07:40,087 INFO Entering _check_input
+2024-09-16 14:07:40,087 INFO ref_path: /Users/sophi/envs/jobflow_py310/src/atomate2/tests/test_data/cp2k/Si_static_test
+2024-09-16 14:07:40,087 INFO user_input: ()
+2024-09-16 14:07:40,090 INFO static failed with exception:
+Traceback (most recent call last):
+ File "/Users/sophi/envs/jobflow_py310/lib/python3.10/site-packages/jobflow/managers/local.py", line 114, in _run_job
+ response = job.run(store=store)
+ File "/Users/sophi/envs/jobflow_py310/lib/python3.10/site-packages/jobflow/core/job.py", line 600, in run
+ response = function(*self.function_args, **self.function_kwargs)
+ File "/Users/sophi/envs/jobflow_py310/src/atomate2/src/atomate2/cp2k/jobs/base.py", line 172, in make
+ run_cp2k(**self.run_cp2k_kwargs)
+ File "/Users/sophi/envs/jobflow_py310/src/atomate2/tests/cp2k/conftest.py", line 108, in mock_run_cp2k
+ fake_run_cp2k(check_input, ref_path, **_FAKE_RUN_CP2K_KWARGS.get(name, {}))
+ File "/Users/sophi/envs/jobflow_py310/src/atomate2/tests/cp2k/conftest.py", line 159, in fake_run_cp2k
+ check_input(ref_path, input_settings)
+ File "/Users/sophi/envs/jobflow_py310/src/atomate2/tests/cp2k/conftest.py", line 182, in _check_input
+ user_input.verbosity(verbosity=False)
+AttributeError: 'tuple' object has no attribute 'verbosity'
+
+2024-09-16 14:07:40,090 INFO Finished executing jobs locally
+F
+
+=================================== FAILURES ===================================
+______________________________ test_static_maker _______________________________
+
+tmp_path = PosixPath('/private/var/folders/90/bvygb0811zxdh75mht0vbwkm0000gn/T/pytest-of-sophi/pytest-16/test_static_maker0')
+mock_cp2k = ._run at 0x2866169e0>
+si_structure = Structure Summary
+Lattice
+ abc : 3.86697465 3.86697465 3.86697465
+ angles : 59.99999999999999 59.99999999999999 59....PeriodicSite: Si0 (Si) (1.116, 0.7893, 1.933) [0.25, 0.25, 0.25]
+PeriodicSite: Si1 (Si) (0.0, 0.0, 0.0) [0.0, 0.0, 0.0]
+basis_and_potential = {'basis_and_potential': {'Si': {'aux_basis': 'pFIT3', 'basis': 'DZVP-MOLOPT-SR-GTH', 'potential': 'GTH-PBE-q4'}}}
+
+ def test_static_maker(tmp_path, mock_cp2k, si_structure, basis_and_potential):
+ import os
+
+ from jobflow import run_locally
+
+ from atomate2.cp2k.jobs.core import StaticMaker
+ from atomate2.cp2k.schemas.task import TaskDocument
+ from atomate2.cp2k.sets.core import StaticSetGenerator
+
+ # mapping from job name to directory containing test files
+ ref_paths = {"static": "Si_static_test"}
+
+ # settings passed to fake_run_cp2k; adjust these to check for certain input settings
+ fake_run_cp2k_kwargs = {}
+
+ # automatically use fake CP2K
+ mock_cp2k(ref_paths, fake_run_cp2k_kwargs)
+
+ # generate job
+ maker = StaticMaker(
+ input_set_generator=StaticSetGenerator(user_input_settings=basis_and_potential)
+ )
+ job = maker.make(si_structure)
+
+ # run the flow or job and ensure that it finished running successfully
+ os.chdir(tmp_path)
+> responses = run_locally(job, create_folders=True, ensure_success=True)
+
+/Users/sophi/envs/jobflow_py310/src/atomate2/tests/cp2k/jobs/test_core.py:30:
+_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
+
+flow = Flow(name='Flow', uuid='ed425058-0c5d-4e1f-8dd5-b4c7850ce038')
+1. Job(name='static', uuid='e6f8546f-69d4-4f05-8db5-86135bec3657')
+log = True, store =
+create_folders = True
+root_dir = PosixPath('/private/var/folders/90/bvygb0811zxdh75mht0vbwkm0000gn/T/pytest-of-sophi/pytest-16/test_static_maker0')
+ensure_success = True, allow_external_references = False
+raise_immediately = False
+
+ def run_locally(
+ flow: jobflow.Flow | jobflow.Job | list[jobflow.Job],
+ log: bool = True,
+ store: jobflow.JobStore | None = None,
+ create_folders: bool = False,
+ root_dir: str | Path | None = None,
+ ensure_success: bool = False,
+ allow_external_references: bool = False,
+ raise_immediately: bool = False,
+ ) -> dict[str, dict[int, jobflow.Response]]:
+ """
+ Run a :obj:`Job` or :obj:`Flow` locally.
+
+ Parameters
+ ----------
+ flow : Flow | Job | list[Job]
+ A job or flow.
+ log : bool
+ Whether to print log messages.
+ store : JobStore
+ A job store. If a job store is not specified then
+ :obj:`JobflowSettings.JOB_STORE` will be used. By default this is a maggma
+ ``MemoryStore`` but can be customised by setting the jobflow configuration file.
+ create_folders : bool
+ Whether to run each job in a new folder.
+ root_dir : str | Path | None
+ The root directory to run the jobs in or where to create new subfolders if
+ ``create_folders`` is True. If None then the current working
+ directory will be used.
+ ensure_success : bool
+ Raise an error if the flow was not executed successfully.
+ allow_external_references : bool
+ If False all the references to other outputs should be from other Jobs
+ of the Flow.
+ raise_immediately : bool
+ If True, raise an exception immediately if a job fails. If False, continue
+ running the flow and only raise an exception at the end if the flow did not
+ finish running successfully.
+
+ Returns
+ -------
+ dict[str, dict[int, Response]]
+ The responses of the jobs, as a dict of ``{uuid: {index: response}}``.
+ """
+ from collections import defaultdict
+ from datetime import datetime, timezone
+ from pathlib import Path
+ from random import randint
+
+ from monty.os import cd
+
+ from jobflow import SETTINGS, initialize_logger
+ from jobflow.core.flow import get_flow
+ from jobflow.core.reference import OnMissing
+
+ if store is None:
+ store = SETTINGS.JOB_STORE
+
+ root_dir = Path.cwd() if root_dir is None else Path(root_dir).resolve()
+ root_dir.mkdir(exist_ok=True)
+
+ store.connect()
+
+ if log:
+ initialize_logger()
+
+ flow = get_flow(flow, allow_external_references=allow_external_references)
+
+ stopped_parents: set[str] = set()
+ errored: set[str] = set()
+ responses: dict[str, dict[int, jobflow.Response]] = defaultdict(dict)
+ stop_jobflow = False
+
+ def _run_job(job: jobflow.Job, parents):
+ nonlocal stop_jobflow
+
+ if stop_jobflow:
+ return None, True
+
+ if len(set(parents).intersection(stopped_parents)) > 0:
+ # stop children has been called for one of the jobs' parents
+ logger.info(
+ f"{job.name} is a child of a job with stop_children=True, skipping..."
+ )
+ stopped_parents.add(job.uuid)
+ return None, False
+
+ if (
+ len(set(parents).intersection(errored)) > 0
+ and job.config.on_missing_references == OnMissing.ERROR
+ ):
+ errored.add(job.uuid)
+ return None, False
+
+ if raise_immediately:
+ response = job.run(store=store)
+ else:
+ try:
+ response = job.run(store=store)
+ except Exception:
+ import traceback
+
+ logger.info(
+ f"{job.name} failed with exception:\n{traceback.format_exc()}"
+ )
+ errored.add(job.uuid)
+ return None, False
+
+ responses[job.uuid][job.index] = response
+
+ if response.stored_data is not None:
+ logger.warning("Response.stored_data is not supported with local manager.")
+
+ if response.stop_children:
+ stopped_parents.add(job.uuid)
+
+ if response.stop_jobflow:
+ stop_jobflow = True
+ return None, True
+
+ diversion_responses = []
+ if response.replace is not None:
+ # first run any restarts
+ diversion_responses.append(_run(response.replace))
+
+ if response.detour is not None:
+ # next any detours
+ diversion_responses.append(_run(response.detour))
+
+ if response.addition is not None:
+ # finally any additions
+ diversion_responses.append(_run(response.addition))
+
+ if not all(diversion_responses):
+ return None, False
+ return response, False
+
+ def _get_job_dir():
+ if create_folders:
+ time_now = datetime.now(tz=timezone.utc).strftime(SETTINGS.DIRECTORY_FORMAT)
+ job_dir = root_dir / f"job_{time_now}-{randint(10000, 99999)}"
+ job_dir.mkdir()
+ return job_dir
+ return root_dir
+
+ def _run(root_flow):
+ encountered_bad_response = False
+ for job, parents in root_flow.iterflow():
+ job_dir = _get_job_dir()
+ with cd(job_dir):
+ response, jobflow_stopped = _run_job(job, parents)
+
+ if response is not None:
+ response.job_dir = job_dir
+ encountered_bad_response = encountered_bad_response or response is None
+ if jobflow_stopped:
+ return False
+
+ return not encountered_bad_response
+
+ logger.info("Started executing jobs locally")
+ finished_successfully = _run(flow)
+ logger.info("Finished executing jobs locally")
+
+ if ensure_success and not finished_successfully:
+> raise RuntimeError("Flow did not finish running successfully")
+E RuntimeError: Flow did not finish running successfully
+
+/Users/sophi/envs/jobflow_py310/lib/python3.10/site-packages/jobflow/managers/local.py:181: RuntimeError
+------------------------------ Captured log call -------------------------------
+INFO jobflow.managers.local:local.py:176 Started executing jobs locally
+INFO jobflow.core.job:job.py:582 Starting job - static (e6f8546f-69d4-4f05-8db5-86135bec3657)
+INFO atomate2.cp2k.files:files.py:196 Writing CP2K input set.
+INFO atomate2:conftest.py:154 Running fake CP2K.
+INFO atomate2:conftest.py:177 Entering _check_input
+INFO atomate2:conftest.py:178 ref_path: /Users/sophi/envs/jobflow_py310/src/atomate2/tests/test_data/cp2k/Si_static_test
+INFO atomate2:conftest.py:179 user_input: ()
+INFO jobflow.managers.local:local.py:118 static failed with exception:
+Traceback (most recent call last):
+ File "/Users/sophi/envs/jobflow_py310/lib/python3.10/site-packages/jobflow/managers/local.py", line 114, in _run_job
+ response = job.run(store=store)
+ File "/Users/sophi/envs/jobflow_py310/lib/python3.10/site-packages/jobflow/core/job.py", line 600, in run
+ response = function(*self.function_args, **self.function_kwargs)
+ File "/Users/sophi/envs/jobflow_py310/src/atomate2/src/atomate2/cp2k/jobs/base.py", line 172, in make
+ run_cp2k(**self.run_cp2k_kwargs)
+ File "/Users/sophi/envs/jobflow_py310/src/atomate2/tests/cp2k/conftest.py", line 108, in mock_run_cp2k
+ fake_run_cp2k(check_input, ref_path, **_FAKE_RUN_CP2K_KWARGS.get(name, {}))
+ File "/Users/sophi/envs/jobflow_py310/src/atomate2/tests/cp2k/conftest.py", line 159, in fake_run_cp2k
+ check_input(ref_path, input_settings)
+ File "/Users/sophi/envs/jobflow_py310/src/atomate2/tests/cp2k/conftest.py", line 182, in _check_input
+ user_input.verbosity(verbosity=False)
+AttributeError: 'tuple' object has no attribute 'verbosity'
+
+INFO jobflow.managers.local:local.py:178 Finished executing jobs locally
+=========================== short test summary info ============================
+FAILED test_core.py::test_static_maker - RuntimeError: Flow did not finish ru...
+============================== 1 failed in 1.84s ===============================
diff --git a/tests/jdftx/__init__.py b/tests/jdftx/__init__.py
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/tests/jdftx/conftest.py b/tests/jdftx/conftest.py
new file mode 100644
index 0000000000..fa35d96b88
--- /dev/null
+++ b/tests/jdftx/conftest.py
@@ -0,0 +1,163 @@
+from __future__ import annotations
+
+import logging
+import math
+import os
+import shutil
+from pathlib import Path
+from typing import TYPE_CHECKING, Literal
+
+import pytest
+from jobflow import CURRENT_JOB
+from monty.os.path import zpath as monty_zpath
+from pymatgen.io.jdftx.inputs import JDFTXInfile
+
+import atomate2.jdftx.jobs.base
+import atomate2.jdftx.run
+from atomate2.jdftx.sets.base import FILE_NAMES, JdftxInputGenerator
+
+if TYPE_CHECKING:
+ from collections.abc import Sequence
+
+
+logger = logging.getLogger("atomate2")
+
+_JFILES = "init.in"
+_REF_PATHS: dict[str, str | Path] = {}
+_FAKE_RUN_JDFTX_KWARGS: dict[str, dict] = {}
+
+
+def zpath(path: str | Path) -> Path:
+ return Path(monty_zpath(str(path)))
+
+
+@pytest.fixture(scope="session")
+def jdftx_test_dir(test_dir):
+ return test_dir / "jdftx"
+
+
+@pytest.fixture(params=["sp_test", "ionicmin_test", "latticemin_test"])
+def task_name(request):
+ task_table = {
+ "sp_test": "Single Point",
+ "ionicmin_test": "Ionic Optimization",
+ "latticemin_test": "Lattice Optimization",
+ }
+ return task_table[request.param]
+
+
+@pytest.fixture
+def mock_filenames(monkeypatch):
+ monkeypatch.setitem(FILE_NAMES, "in", "init.in")
+ monkeypatch.setitem(FILE_NAMES, "out", "jdftx.out")
+
+
+@pytest.fixture
+def mock_jdftx(monkeypatch, jdftx_test_dir: Path):
+ def mock_run_jdftx(*args, **kwargs):
+ name = CURRENT_JOB.job.name
+ ref_path = jdftx_test_dir / _REF_PATHS[name]
+ logger.info("mock_run called")
+ fake_run_jdftx(ref_path, **_FAKE_RUN_JDFTX_KWARGS, clear_inputs=False)
+
+ get_input_set_orig = JdftxInputGenerator.get_input_set
+
+ def mock_get_input_set(self, *args, **kwargs):
+ logger.info("mock_input called")
+ return get_input_set_orig(self, *args, **kwargs)
+
+ monkeypatch.setattr(atomate2.jdftx.run, "run_jdftx", mock_run_jdftx)
+ monkeypatch.setattr(atomate2.jdftx.jobs.base, "run_jdftx", mock_run_jdftx)
+ monkeypatch.setattr(JdftxInputGenerator, "get_input_set", mock_get_input_set)
+
+ def _run(ref_paths, fake_run_jdftx_kwargs=None):
+ if fake_run_jdftx_kwargs is None:
+ fake_run_jdftx_kwargs = {}
+
+ _REF_PATHS.update(ref_paths)
+ _FAKE_RUN_JDFTX_KWARGS.update(fake_run_jdftx_kwargs)
+ logger.info("_run passed")
+
+ yield _run
+
+ monkeypatch.undo()
+ _REF_PATHS.clear()
+ _FAKE_RUN_JDFTX_KWARGS.clear()
+
+
+def fake_run_jdftx(
+ ref_path: str | Path,
+ input_settings: Sequence[str] = None,
+ check_inputs: Sequence[Literal["init.in"]] = _JFILES,
+ clear_inputs: bool = True,
+):
+ logger.info("Running fake JDFTx.")
+ ref_path = Path(ref_path)
+
+ if "init.in" in check_inputs:
+ results = check_input(ref_path, input_settings)
+ for key, (user_val, ref_val) in results.items():
+ if isinstance(user_val, dict) and isinstance(ref_val, dict):
+ compare_dict(user_val, ref_val, key)
+ else:
+ assert (
+ user_val == ref_val
+ ), f"Mismatch for {key}: user_val={user_val}, ref_val={ref_val}"
+
+ logger.info("Verified inputs successfully")
+
+ if clear_inputs:
+ clear_jdftx_inputs()
+
+ copy_jdftx_outputs(ref_path)
+
+
+def check_input(ref_path, input_settings: Sequence[str] = None):
+ logger.info("Checking inputs.")
+
+ ref_input = JDFTXInfile.from_file(ref_path / "inputs" / "init.in")
+ user_input = JDFTXInfile.from_file(zpath("init.in"))
+
+ keys_to_check = set(user_input) if input_settings is None else set(input_settings)
+
+ results = {}
+ for key in keys_to_check:
+ user_val = user_input.get(key)
+ ref_val = ref_input.get(key)
+ results[key] = (user_val, ref_val)
+
+ return results
+
+
+def compare_dict(user_val, ref_val, key, rel_tol=1e-9):
+ for sub_key, user_sub_val in user_val.items():
+ ref_sub_val = ref_val[sub_key]
+
+ if isinstance(user_sub_val, (int | float)) and isinstance(
+ ref_sub_val, (int | float)
+ ):
+ # Compare numerical values with tolerance
+ assert math.isclose(user_sub_val, ref_sub_val, rel_tol=rel_tol), (
+ f"Mismatch for {key}.{sub_key}: "
+ f"user_val={user_sub_val}, ref_val={ref_sub_val}"
+ )
+ else:
+ assert user_sub_val == ref_sub_val, (
+ f"Mismatch for {key}.{sub_key}: "
+ f"user_val={user_sub_val}, ref_val={ref_sub_val}"
+ )
+
+
+def clear_jdftx_inputs():
+ if (file_path := zpath("init.in")).exists():
+ file_path.unlink()
+ logger.info("Cleared jdftx inputs")
+
+
+def copy_jdftx_outputs(ref_path: Path):
+ base_path = Path(os.getcwd())
+ output_path = ref_path / "outputs"
+ logger.info(f"copied output files to {base_path}")
+ for output_file in output_path.iterdir():
+ if output_file.is_file():
+ shutil.copy(output_file, ".")
diff --git a/tests/jdftx/jobs/__init__.py b/tests/jdftx/jobs/__init__.py
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/tests/jdftx/jobs/test_core.py b/tests/jdftx/jobs/test_core.py
new file mode 100644
index 0000000000..e46a0bec47
--- /dev/null
+++ b/tests/jdftx/jobs/test_core.py
@@ -0,0 +1,61 @@
+from jobflow import run_locally
+
+from atomate2.jdftx.jobs.core import IonicMinMaker, LatticeMinMaker, SinglePointMaker
+from atomate2.jdftx.schemas.task import TaskDoc
+from atomate2.jdftx.sets.core import (
+ IonicMinSetGenerator,
+ LatticeMinSetGenerator,
+ SinglePointSetGenerator,
+)
+
+
+def test_sp_maker(mock_jdftx, si_structure, mock_filenames, clean_dir):
+ ref_paths = {"single_point": "sp_test"}
+
+ fake_run_jdftx_kwargs = {}
+
+ mock_jdftx(ref_paths, fake_run_jdftx_kwargs)
+
+ maker = SinglePointMaker(input_set_generator=SinglePointSetGenerator())
+ maker.input_set_generator.user_settings["coords-type"] = "Lattice"
+
+ job = maker.make(si_structure)
+
+ responses = run_locally(job, create_folders=True, ensure_success=True)
+ output1 = responses[job.uuid][1].output
+ assert isinstance(output1, TaskDoc)
+
+
+def test_ionicmin_maker(mock_jdftx, si_structure, mock_filenames, clean_dir):
+ ref_paths = {"ionic_min": "ionicmin_test"}
+
+ fake_run_jdftx_kwargs = {}
+
+ mock_jdftx(ref_paths, fake_run_jdftx_kwargs)
+
+ maker = IonicMinMaker(input_set_generator=IonicMinSetGenerator())
+ maker.input_set_generator.user_settings["coords-type"] = "Lattice"
+
+ job = maker.make(si_structure)
+
+ responses = run_locally(job, create_folders=True, ensure_success=True)
+ output1 = responses[job.uuid][1].output
+ assert isinstance(output1, TaskDoc)
+
+
+def test_latticemin_maker(mock_jdftx, si_structure, mock_filenames, clean_dir):
+ ref_paths = {"lattice_min": "latticemin_test"}
+
+ fake_run_jdftx_kwargs = {}
+
+ mock_jdftx(ref_paths, fake_run_jdftx_kwargs)
+
+ maker = LatticeMinMaker(input_set_generator=LatticeMinSetGenerator())
+ # Need to be in Lattice coords to compare to test files
+ maker.input_set_generator.user_settings["coords-type"] = "Lattice"
+
+ job = maker.make(si_structure)
+
+ responses = run_locally(job, create_folders=True, ensure_success=True)
+ output1 = responses[job.uuid][1].output
+ assert isinstance(output1, TaskDoc)
diff --git a/tests/jdftx/schemas/__init__.py b/tests/jdftx/schemas/__init__.py
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/tests/jdftx/schemas/test_taskdoc.py b/tests/jdftx/schemas/test_taskdoc.py
new file mode 100644
index 0000000000..a220b387c9
--- /dev/null
+++ b/tests/jdftx/schemas/test_taskdoc.py
@@ -0,0 +1,25 @@
+# test that TaskDoc is loaded with the right attributes
+from pathlib import Path
+
+import pytest
+from pymatgen.io.jdftx.outputs import JDFTXOutfile
+
+from atomate2.jdftx.schemas.task import TaskDoc
+from atomate2.jdftx.sets.base import FILE_NAMES
+
+
+@pytest.mark.parametrize("task_name", ["sp_test"], indirect=True)
+@pytest.mark.parametrize("task_dir_name", ["sp_test"], indirect=False)
+def test_taskdoc(task_name, task_dir_name, mock_filenames, jdftx_test_dir):
+ """
+ Test the JDFTx TaskDoc to verify that attributes are created properly.
+ """
+ FILE_NAMES["in"] = "inputs/" + FILE_NAMES["in"]
+ FILE_NAMES["out"] = "outputs/" + FILE_NAMES["out"]
+ dir_name = jdftx_test_dir / Path(task_dir_name)
+ taskdoc = TaskDoc.from_directory(dir_name=dir_name)
+ jdftxoutfile = JDFTXOutfile.from_file(dir_name / Path(FILE_NAMES["out"]))
+ # check that the taskdoc attributes correspond to the expected values.
+ # currently checking task_type and energy
+ assert taskdoc.task_type == task_name
+ assert taskdoc.calc_outputs.energy == jdftxoutfile.e
diff --git a/tests/jdftx/sets/__init__.py b/tests/jdftx/sets/__init__.py
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/tests/jdftx/sets/test_core.py b/tests/jdftx/sets/test_core.py
new file mode 100644
index 0000000000..f439ba6bc1
--- /dev/null
+++ b/tests/jdftx/sets/test_core.py
@@ -0,0 +1,71 @@
+import numpy as np
+import pytest
+
+from atomate2.jdftx.sets.base import JdftxInputGenerator
+from atomate2.jdftx.sets.core import (
+ IonicMinSetGenerator,
+ LatticeMinSetGenerator,
+ SinglePointSetGenerator,
+)
+
+
+@pytest.fixture
+def basis_and_potential():
+ return {
+ "fluid-cation": {"name": "Na+", "concentration": 1.0},
+ "fluid-anion": {"name": "F-", "concentration": 1.0},
+ }
+
+
+def test_singlepoint_generator(si_structure, basis_and_potential):
+ gen = SinglePointSetGenerator(user_settings=basis_and_potential)
+ input_set = gen.get_input_set(si_structure)
+ jdftx_input = input_set.jdftxinput
+ assert jdftx_input["fluid-cation"]["concentration"] == 1.0
+ assert jdftx_input["lattice-minimize"]["nIterations"] == 0
+
+
+def test_default_generator(si_structure, basis_and_potential):
+ gen = JdftxInputGenerator(user_settings=basis_and_potential)
+ input_set = gen.get_input_set(si_structure)
+ jdftx_input = input_set.jdftxinput
+ assert jdftx_input["fluid-cation"]["concentration"] == 1.0
+
+
+def test_ionicmin_generator(si_structure, basis_and_potential):
+ gen = IonicMinSetGenerator(user_settings=basis_and_potential)
+ input_set = gen.get_input_set(si_structure)
+ jdftx_input = input_set.jdftxinput
+ assert jdftx_input["ionic-minimize"]["nIterations"] == 100
+
+
+def test_latticemin_generator(si_structure, basis_and_potential):
+ gen = LatticeMinSetGenerator(user_settings=basis_and_potential)
+ input_set = gen.get_input_set(si_structure)
+ jdftx_input = input_set.jdftxinput
+ assert jdftx_input["lattice-minimize"]["nIterations"] == 100
+
+
+def test_coulomb_truncation(si_structure):
+ cart_gen = JdftxInputGenerator(
+ calc_type="surface", user_settings={"coords-type": "Cartesian"}
+ )
+ frac_gen = JdftxInputGenerator(
+ calc_type="surface", user_settings={"coords-type": "Lattice"}
+ )
+ cart_input_set = cart_gen.get_input_set(si_structure)
+ frac_input_set = frac_gen.get_input_set(si_structure)
+ cart_jdftx_input = cart_input_set.jdftxinput
+ frac_jdftx_input = frac_input_set.jdftxinput
+
+ cart_center_of_mass = np.array(
+ list(cart_jdftx_input["coulomb-truncation-embed"].values())
+ )
+ frac_center_of_mass = np.array(
+ list(frac_jdftx_input["coulomb-truncation-embed"].values())
+ )
+ assert any(cart_center_of_mass > 1)
+ assert all(frac_center_of_mass < 1)
+ assert np.allclose(
+ cart_center_of_mass, frac_center_of_mass @ si_structure.lattice.matrix
+ )
diff --git a/tests/test_data/jdftx/ionicmin_test/inputs/init.in b/tests/test_data/jdftx/ionicmin_test/inputs/init.in
new file mode 100644
index 0000000000..19e8557be7
--- /dev/null
+++ b/tests/test_data/jdftx/ionicmin_test/inputs/init.in
@@ -0,0 +1,35 @@
+latt-move-scale 0.0 0.0 0.0
+lattice \
+ 6.328500573514 2.109500191171 0.000000000000 \
+ 0.000000000000 5.966567560367 0.000000000000 \
+ 3.653761509685 3.653761509685 7.307523019371
+ion Si 0.250000000000 0.250000000000 0.250000000000 1
+ion Si 0.000000000000 0.000000000000 0.000000000000 1
+core-overlap-check none
+ion-species GBRV_v1.5/$ID_pbe_v1.uspp
+kpoint-folding 7 7 7
+symmetries none
+elec-n-bands 14
+coords-type Lattice
+initial-magnetic-moments Si 0 0
+
+elec-ex-corr gga
+van-der-waals D3
+elec-cutoff 20.0 100.0
+elec-smearing Fermi 0.001
+spintype z-spin
+elec-initial-magnetization 5 no
+converge-empty-states yes
+coulomb-interaction Periodic
+
+ionic-minimize \
+ nIterations 100
+lattice-minimize \
+ nIterations 0
+electronic-minimize \
+ nIterations 100 \
+ energyDiffThreshold 1e-07
+
+dump-name jdftx.$VAR
+band-projection-params yes no
+dump End Dtot State BandEigs BandProjections BoundCharge DOS Ecomponents EigStats ElecDensity Forces KEdensity VfluidTot
diff --git a/tests/test_data/jdftx/ionicmin_test/outputs/jdftx.out b/tests/test_data/jdftx/ionicmin_test/outputs/jdftx.out
new file mode 100644
index 0000000000..b5e6ccebea
--- /dev/null
+++ b/tests/test_data/jdftx/ionicmin_test/outputs/jdftx.out
@@ -0,0 +1,556 @@
+
+*************** JDFTx 1.7.0 ***************
+
+Start date and time: Wed Sep 25 17:32:00 2024
+Executable jdftx with command-line: -i init.in -o jdftx.out
+Running on hosts (process indices): 753d3a41aa19 (0)
+Divided in process groups (process indices): 0 (0)
+Resource initialization completed at t[s]: 0.00
+Run totals: 1 processes, 10 threads, 0 GPUs
+
+
+Input parsed successfully to the following command list (including defaults):
+
+band-projection-params yes no
+basis kpoint-dependent
+converge-empty-states yes
+coords-type Lattice
+core-overlap-check none
+coulomb-interaction Periodic
+davidson-band-ratio 1.1
+dump End State Dtot
+dump-name jdftx.$VAR
+elec-cutoff 20 100
+elec-eigen-algo Davidson
+elec-ex-corr gga-PBE
+elec-initial-magnetization 5.000000 no
+elec-smearing Fermi 0.001
+electronic-minimize \
+ dirUpdateScheme FletcherReeves \
+ linminMethod DirUpdateRecommended \
+ nIterations 100 \
+ history 15 \
+ knormThreshold 0 \
+ maxThreshold no \
+ energyDiffThreshold 1e-07 \
+ nEnergyDiff 2 \
+ alphaTstart 1 \
+ alphaTmin 1e-10 \
+ updateTestStepSize yes \
+ alphaTreduceFactor 0.1 \
+ alphaTincreaseFactor 3 \
+ nAlphaAdjustMax 3 \
+ wolfeEnergy 0.0001 \
+ wolfeGradient 0.9 \
+ fdTest no
+exchange-regularization WignerSeitzTruncated
+fluid LinearPCM 298.000000 1.013250
+fluid-anion F- 0.5 MeanFieldLJ \
+ epsBulk 1 \
+ pMol 0 \
+ epsInf 1 \
+ Pvap 0 \
+ sigmaBulk 0 \
+ Rvdw 2.24877 \
+ Res 0 \
+ tauNuc 343133
+fluid-cation Na+ 0.5 MeanFieldLJ \
+ epsBulk 1 \
+ pMol 0 \
+ epsInf 1 \
+ Pvap 0 \
+ sigmaBulk 0 \
+ Rvdw 2.19208 \
+ Res 0 \
+ tauNuc 343133
+fluid-ex-corr lda-TF lda-PZ
+fluid-gummel-loop 10 1.000000e-05
+fluid-minimize \
+ dirUpdateScheme PolakRibiere \
+ linminMethod DirUpdateRecommended \
+ nIterations 400 \
+ history 15 \
+ knormThreshold 1e-11 \
+ maxThreshold no \
+ energyDiffThreshold 0 \
+ nEnergyDiff 2 \
+ alphaTstart 1 \
+ alphaTmin 1e-10 \
+ updateTestStepSize yes \
+ alphaTreduceFactor 0.1 \
+ alphaTincreaseFactor 3 \
+ nAlphaAdjustMax 6 \
+ wolfeEnergy 0.0001 \
+ wolfeGradient 0.9 \
+ fdTest no
+fluid-solvent H2O 55.338 ScalarEOS \
+ epsBulk 78.4 \
+ pMol 0.92466 \
+ epsInf 1.77 \
+ Pvap 1.06736e-10 \
+ sigmaBulk 4.62e-05 \
+ Rvdw 2.61727 \
+ Res 1.42 \
+ tauNuc 343133 \
+ poleEl 15 7 1
+forces-output-coords Positions
+ion Si 0.250000000000000 0.250000000000000 0.250000000000000 1
+ion Si 0.000000000000000 0.000000000000000 0.000000000000000 1
+ion-species /usr/local/share/jdftx/pseudopotentials/GBRV/$ID_pbe_v1.uspp
+ion-width Ecut
+ionic-minimize \
+ dirUpdateScheme L-BFGS \
+ linminMethod DirUpdateRecommended \
+ nIterations 1 \
+ history 15 \
+ knormThreshold 0.0001 \
+ maxThreshold no \
+ energyDiffThreshold 1e-06 \
+ nEnergyDiff 2 \
+ alphaTstart 1 \
+ alphaTmin 1e-10 \
+ updateTestStepSize yes \
+ alphaTreduceFactor 0.1 \
+ alphaTincreaseFactor 3 \
+ nAlphaAdjustMax 3 \
+ wolfeEnergy 0.0001 \
+ wolfeGradient 0.9 \
+ fdTest no
+kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000
+kpoint-folding 1 1 1
+latt-move-scale 0 0 0
+latt-scale 1 1 1
+lattice \
+ 6.328500573514000 2.109500191171000 0.000000000000000 \
+ 0.000000000000000 5.966567560367000 0.000000000000000 \
+ 3.653761509685000 3.653761509685000 7.307523019371000
+lattice-minimize \
+ dirUpdateScheme L-BFGS \
+ linminMethod DirUpdateRecommended \
+ nIterations 0 \
+ history 15 \
+ knormThreshold 0 \
+ maxThreshold no \
+ energyDiffThreshold 1e-06 \
+ nEnergyDiff 2 \
+ alphaTstart 1 \
+ alphaTmin 1e-10 \
+ updateTestStepSize yes \
+ alphaTreduceFactor 0.1 \
+ alphaTincreaseFactor 3 \
+ nAlphaAdjustMax 3 \
+ wolfeEnergy 0.0001 \
+ wolfeGradient 0.9 \
+ fdTest no
+lcao-params -1 1e-06 0.001
+pcm-variant CANDLE
+perturb-minimize \
+ nIterations 0 \
+ algorithm MINRES \
+ residualTol 0.0001 \
+ residualDiffThreshold 0.0001 \
+ CGBypass no \
+ recomputeResidual no
+spintype z-spin
+subspace-rotation-factor 1 yes
+symmetries none
+symmetry-threshold 0.0001
+van-der-waals D3
+
+
+Applied RMS atom displacement 0 bohrs to make symmetries exact.
+
+---------- Initializing the Grid ----------
+R =
+[ 6.3285 2.1095 0 ]
+[ 0 5.96657 0 ]
+[ 3.65376 3.65376 7.30752 ]
+unit cell volume = 275.928
+G =
+[ 0.992839 -0.351022 0 ]
+[ 0 1.05307 0 ]
+[ -0.49642 -0.351022 0.859824 ]
+Minimum fftbox size, Smin = [ 36 36 36 ]
+Chosen fftbox size, S = [ 36 36 36 ]
+
+---------- Initializing tighter grid for wavefunction operations ----------
+R =
+[ 6.3285 2.1095 0 ]
+[ 0 5.96657 0 ]
+[ 3.65376 3.65376 7.30752 ]
+unit cell volume = 275.928
+G =
+[ 0.992839 -0.351022 0 ]
+[ 0 1.05307 0 ]
+[ -0.49642 -0.351022 0.859824 ]
+Minimum fftbox size, Smin = [ 32 32 32 ]
+Chosen fftbox size, S = [ 32 32 32 ]
+
+---------- Exchange Correlation functional ----------
+Initalized PBE GGA exchange.
+Initalized PBE GGA correlation.
+
+---------- Setting up pseudopotentials ----------
+Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.397384
+
+Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/si_pbe_v1.uspp':
+ Title: Si. Created by USPP 7.3.6 on 14-9-2013
+ Reference state energy: -4.599342. 4 valence electrons in orbitals:
+ |300> occupation: 2 eigenvalue: -0.397366
+ |310> occupation: 2 eigenvalue: -0.149981
+ lMax: 2 lLocal: 3 QijEcut: 5
+ 6 projectors sampled on a log grid with 627 points:
+ l: 0 eig: -0.397364 rCut: 1.6
+ l: 0 eig: 1.000000 rCut: 1.6
+ l: 1 eig: -0.149982 rCut: 1.6
+ l: 1 eig: 1.000000 rCut: 1.6
+ l: 2 eig: -0.100000 rCut: 1.7
+ l: 2 eig: 0.100000 rCut: 1.7
+ Partial core density with radius 1.45
+ Transforming core density to a uniform radial grid of dG=0.02 with 1820 points.
+ Transforming local potential to a uniform radial grid of dG=0.02 with 1820 points.
+ Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points.
+ Transforming density augmentations to a uniform radial grid of dG=0.02 with 1820 points.
+ Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points.
+ Core radius for overlap checks: 1.70 bohrs.
+
+Initialized 1 species with 2 total atoms.
+
+Folded 1 k-points by 1x1x1 to 1 k-points.
+
+---------- Setting up k-points, bands, fillings ----------
+No reducable k-points.
+Computing the number of bands and number of electrons
+Calculating initial fillings.
+nElectrons: 8.000000 nBands: 8 nStates: 2
+
+----- Setting up reduced wavefunction bases (one per k-point) -----
+average nbasis = 1243.000 , ideal nbasis = 1178.785
+
+Initializing DFT-D3 calculator:
+ Parameters set for gga-PBE functional
+ s6: 1.000 s_r6: 1.217
+ s8: 0.722 s_r8: 1.000
+ Per-atom parameters loaded for:
+ Si: sqrtQ[a0]: 4.883 Rcov[a0]: 1.965 CN: [ 0.00 0.95 1.94 2.94 3.87 ]
+
+Initializing DFT-D2 calculator for fluid / solvation:
+ Si: C6: 160.10 Eh-a0^6 R0: 3.243 a0
+
+---------- Setting up ewald sum ----------
+Optimum gaussian width for ewald sums = 2.346852 bohr.
+Real space sum over 1331 unit cells with max indices [ 5 5 5 ]
+Reciprocal space sum over 2197 terms with max indices [ 6 6 6 ]
+
+Computing DFT-D3 correction:
+# coordination-number Si 3.924 3.924
+# diagonal-C6 Si 151.07 151.07
+EvdW_6 = -0.004790
+EvdW_8 = -0.005917
+
+---------- Allocating electronic variables ----------
+Initializing wave functions: linear combination of atomic orbitals
+Si pseudo-atom occupations: s ( 2 ) p ( 2 )
+ FillingsUpdate: mu: +0.307011178 nElectrons: 8.000000 magneticMoment: [ Abs: 5.84730 Tot: +5.84730 ]
+LCAOMinimize: Iter: 0 F: -7.1149079126606809 |grad|_K: 1.463e-02 alpha: 1.000e+00
+ FillingsUpdate: mu: +0.304825667 nElectrons: 8.000000 magneticMoment: [ Abs: 5.99989 Tot: +5.99989 ]
+LCAOMinimize: Iter: 1 F: -7.1172863468691752 |grad|_K: 7.459e-03 alpha: 4.371e-01 linmin: 1.363e-01 cgtest: 3.770e-01 t[s]: 2.06
+ FillingsUpdate: mu: +0.303285640 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 2 F: -7.1183957897465149 |grad|_K: 7.850e-04 alpha: 2.309e-01 linmin: -6.490e-02 cgtest: 2.833e-01 t[s]: 2.42
+LCAOMinimize: Encountered beta<0, resetting CG.
+LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.926354e-01.
+LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.077906e+00.
+ FillingsUpdate: mu: +0.303235463 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 3 F: -7.1184561337198815 |grad|_K: 4.786e-04 alpha: 6.744e-01 linmin: -4.454e-02 cgtest: 6.133e-01 t[s]: 3.11
+LCAOMinimize: Encountered beta<0, resetting CG.
+ FillingsUpdate: mu: +0.302909025 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 4 F: -7.1184910067351064 |grad|_K: 4.879e-04 alpha: 1.964e+00 linmin: 3.765e-03 cgtest: -2.424e-01 t[s]: 3.62
+ FillingsUpdate: mu: +0.302829497 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 5 F: -7.1184958382970835 |grad|_K: 2.815e-04 alpha: 2.213e-01 linmin: -3.622e-02 cgtest: 6.250e-01 t[s]: 3.99
+LCAOMinimize: Encountered beta<0, resetting CG.
+LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.639878e-01.
+ FillingsUpdate: mu: +0.302728749 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 6 F: -7.1185023312887203 |grad|_K: 2.518e-04 alpha: 1.049e+00 linmin: 3.568e-03 cgtest: -9.609e-02 t[s]: 4.57
+ FillingsUpdate: mu: +0.302689798 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 7 F: -7.1185045761226693 |grad|_K: 1.137e-04 alpha: 4.487e-01 linmin: -4.021e-03 cgtest: 4.258e-01 t[s]: 4.89
+LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.346183e+00.
+ FillingsUpdate: mu: +0.302664006 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 8 F: -7.1185060533855244 |grad|_K: 1.212e-04 alpha: 1.405e+00 linmin: -3.870e-04 cgtest: -1.739e-02 t[s]: 5.27
+ FillingsUpdate: mu: +0.302618844 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 9 F: -7.1185068729957841 |grad|_K: 1.068e-04 alpha: 6.658e-01 linmin: -7.706e-04 cgtest: -3.369e-02 t[s]: 5.53
+LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.997375e+00.
+ FillingsUpdate: mu: +0.302419492 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 10 F: -7.1185091688867130 |grad|_K: 2.673e-04 alpha: 2.402e+00 linmin: -2.998e-03 cgtest: 4.000e-03 t[s]: 5.88
+ FillingsUpdate: mu: +0.302236311 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 11 F: -7.1185134611418350 |grad|_K: 9.921e-05 alpha: 4.186e-01 linmin: -6.494e-02 cgtest: 4.267e-02 t[s]: 6.13
+LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.255908e+00.
+ FillingsUpdate: mu: +0.302137515 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 12 F: -7.1185153634825902 |grad|_K: 2.440e-04 alpha: 1.485e+00 linmin: 1.494e-03 cgtest: -3.476e-01 t[s]: 6.47
+ FillingsUpdate: mu: +0.302082173 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 13 F: -7.1185164794395703 |grad|_K: 3.314e-04 alpha: 1.566e-01 linmin: -7.084e-03 cgtest: 9.715e-01 t[s]: 6.73
+LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.698289e-01.
+ FillingsUpdate: mu: +0.302040808 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 14 F: -7.1185220483059908 |grad|_K: 2.696e-04 alpha: 5.489e-01 linmin: 5.155e-03 cgtest: -5.703e-01 t[s]: 7.06
+ FillingsUpdate: mu: +0.302055174 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 15 F: -7.1185253030778419 |grad|_K: 5.130e-04 alpha: 7.312e-01 linmin: 1.300e-02 cgtest: 7.362e-01 t[s]: 7.31
+ FillingsUpdate: mu: +0.302073970 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 16 F: -7.1185286734726958 |grad|_K: 4.184e-04 alpha: 1.814e-01 linmin: -4.280e-03 cgtest: 9.118e-01 t[s]: 7.57
+LCAOMinimize: Encountered beta<0, resetting CG.
+ FillingsUpdate: mu: +0.302021752 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 17 F: -7.1185341453599733 |grad|_K: 2.666e-04 alpha: 3.816e-01 linmin: -2.553e-03 cgtest: 5.502e-02 t[s]: 7.82
+LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.144944e+00.
+ FillingsUpdate: mu: +0.302081568 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 18 F: -7.1185409817553289 |grad|_K: 3.312e-04 alpha: 1.165e+00 linmin: 9.976e-04 cgtest: -6.282e-02 t[s]: 8.15
+ FillingsUpdate: mu: +0.302108416 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 19 F: -7.1185435850292924 |grad|_K: 1.451e-04 alpha: 2.984e-01 linmin: -1.732e-04 cgtest: 1.046e-01 t[s]: 8.41
+LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.952256e-01.
+ FillingsUpdate: mu: +0.302184113 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 20 F: -7.1185473018135665 |grad|_K: 2.556e-04 alpha: 2.087e+00 linmin: -2.225e-03 cgtest: -3.901e-04 t[s]: 8.74
+ FillingsUpdate: mu: +0.302387367 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 21 F: -7.1185520507328448 |grad|_K: 3.399e-04 alpha: 9.074e-01 linmin: 1.527e-03 cgtest: -1.124e-01 t[s]: 8.98
+ FillingsUpdate: mu: +0.302607865 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 22 F: -7.1185568708525198 |grad|_K: 3.011e-04 alpha: 5.269e-01 linmin: -5.814e-04 cgtest: 4.381e-01 t[s]: 9.23
+ FillingsUpdate: mu: +0.302662344 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 23 F: -7.1185617271840691 |grad|_K: 1.505e-04 alpha: 6.613e-01 linmin: 6.690e-04 cgtest: 2.599e-02 t[s]: 9.48
+ FillingsUpdate: mu: +0.302681855 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 24 F: -7.1185627499713755 |grad|_K: 7.692e-05 alpha: 5.608e-01 linmin: 1.834e-04 cgtest: 3.309e-02 t[s]: 9.74
+ FillingsUpdate: mu: +0.302681900 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 25 F: -7.1185628961628513 |grad|_K: 4.204e-05 alpha: 3.055e-01 linmin: -5.551e-05 cgtest: 1.320e-03 t[s]: 10.00
+ FillingsUpdate: mu: +0.302673319 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 26 F: -7.1185630060545053 |grad|_K: 2.900e-05 alpha: 7.716e-01 linmin: 7.719e-04 cgtest: -4.340e-03 t[s]: 10.35
+LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters).
+----- createFluidSolver() ----- (Fluid-side solver setup)
+ Initializing fluid molecule 'H2O'
+ Initializing site 'O'
+ Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826
+ Charge density: gaussian nuclear width 0.478731 with net site charge 0.826
+ Polarizability: cuspless exponential with width 0.32 and norm 3.73
+ Hard sphere radius: 2.57003 bohrs
+ Positions in reference frame:
+ [ +0.000000 +0.000000 +0.000000 ]
+ Initializing site 'H'
+ Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587
+ Charge density: gaussian nuclear width 0.377945 with net site charge -0.413
+ Polarizability: cuspless exponential with width 0.39 and norm 3.3
+ Positions in reference frame:
+ [ +0.000000 -1.441945 +1.122523 ]
+ [ +0.000000 +1.441945 +1.122523 ]
+ Net charge: 0 dipole magnitude: 0.927204
+ Initializing spherical shell mfKernel with radius 2.61727 Bohr
+ deltaS corrections:
+ site 'O': -7.54299
+ site 'H': -6.83917
+ Initializing fluid molecule 'F-'
+ Initializing site 'F'
+ Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8
+ Charge density: gaussian nuclear width 0.374796 with net site charge 1
+ Hard sphere radius: 2.39995 bohrs
+ Positions in reference frame:
+ [ +0.000000 +0.000000 +0.000000 ]
+ Net charge: 1 dipole magnitude: 0
+ Initializing gaussian mfKernel with width: 1.59012 Bohr
+ deltaS corrections:
+ site 'F': -9.04335
+ Initializing fluid molecule 'Na+'
+ Initializing site 'Na'
+ Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383
+ Charge density: gaussian nuclear width 0.365347 with net site charge -1
+ Hard sphere radius: 1.86327 bohrs
+ Positions in reference frame:
+ [ +0.000000 +0.000000 +0.000000 ]
+ Net charge: -1 dipole magnitude: 0
+ Initializing gaussian mfKernel with width: 1.55004 Bohr
+ deltaS corrections:
+ site 'Na': -22.3555
+
+Correction to mu due to finite nuclear width = -0.028767
+ Cavity determined by nc: 0.00142 and sigma: 0.707107
+ Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr
+ Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh
+ Electrostatic cavity expanded by eta = 1.46 bohrs
+ Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K.
+ Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI.
+
+
+---- Citations for features of the code used in this run ----
+
+ Software package:
+ R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017)
+
+ gga-PBE exchange-correlation functional:
+ J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
+
+ Pseudopotentials:
+ KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014)
+
+ DFT-D3 dispersion correction:
+ S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010)
+
+ DFT-D2 dispersion correction:
+ S. Grimme, J. Comput. Chem. 27, 1787 (2006)
+
+ Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model:
+ R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015)
+
+ Total energy minimization with Auxiliary Hamiltonian:
+ C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009)
+
+ Smooth electrostatic potentials by atom-potential subtraction:
+ R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017)
+
+This list may not be complete. Please suggest additional citations or
+report any other bugs at https://github.com/shankar1729/jdftx/issues
+
+Initialization completed successfully at t[s]: 12.04
+
+
+Computing DFT-D3 correction:
+# coordination-number Si 3.924 3.924
+# diagonal-C6 Si 151.07 151.07
+EvdW_6 = -0.004790
+EvdW_8 = -0.005917
+Fluid solver invoked on fresh (random / LCAO) wavefunctions
+Running a vacuum solve first:
+
+-------- Initial electronic minimization -----------
+ FillingsUpdate: mu: +0.302673322 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ElecMinimize: Iter: 0 F: -7.118563006054552 |grad|_K: 1.883e-03 alpha: 1.000e+00
+ FillingsUpdate: mu: +0.286487261 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00026 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1
+ElecMinimize: Iter: 1 F: -7.241296219051419 |grad|_K: 6.391e-04 alpha: 1.745e+00 linmin: 4.922e-03 t[s]: 12.71
+ElecMinimize: Step increased F by 3.060576e-02, reducing alpha to 4.335610e-01.
+ FillingsUpdate: mu: +0.274271152 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00036 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.7
+ElecMinimize: Iter: 2 F: -7.260274864658370 |grad|_K: 7.353e-04 alpha: 4.336e-01 linmin: -2.681e-01 t[s]: 13.27
+ FillingsUpdate: mu: +0.271156994 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00050 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.675
+ElecMinimize: Iter: 3 F: -7.265739952961672 |grad|_K: 2.351e-04 alpha: 2.702e-01 linmin: -3.735e-02 t[s]: 13.60
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.107346e-01.
+ FillingsUpdate: mu: +0.271550648 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00035 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.632
+ElecMinimize: Iter: 4 F: -7.267524192793697 |grad|_K: 1.584e-04 alpha: 1.252e+00 linmin: -6.035e-04 t[s]: 14.01
+ FillingsUpdate: mu: +0.272221597 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00019 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.638
+ElecMinimize: Iter: 5 F: -7.268258698538252 |grad|_K: 1.064e-04 alpha: 1.444e+00 linmin: 1.015e-04 t[s]: 14.30
+ FillingsUpdate: mu: +0.272389997 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.626
+ElecMinimize: Iter: 6 F: -7.268577536050005 |grad|_K: 8.548e-05 alpha: 1.415e+00 linmin: 3.068e-04 t[s]: 14.60
+ FillingsUpdate: mu: +0.272485744 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.581
+ElecMinimize: Iter: 7 F: -7.268787309123969 |grad|_K: 6.777e-05 alpha: 1.447e+00 linmin: 1.221e-04 t[s]: 14.89
+ FillingsUpdate: mu: +0.272661890 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00003 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.575
+ElecMinimize: Iter: 8 F: -7.268896007632874 |grad|_K: 4.366e-05 alpha: 1.193e+00 linmin: -2.559e-04 t[s]: 15.18
+ FillingsUpdate: mu: +0.272860488 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00003 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.577
+ElecMinimize: Iter: 9 F: -7.268948385062250 |grad|_K: 3.453e-05 alpha: 1.372e+00 linmin: -9.890e-05 t[s]: 15.48
+ FillingsUpdate: mu: +0.272910081 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.561
+ElecMinimize: Iter: 10 F: -7.268991024808239 |grad|_K: 3.644e-05 alpha: 1.783e+00 linmin: -5.086e-05 t[s]: 15.77
+ FillingsUpdate: mu: +0.272667361 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.564
+ElecMinimize: Iter: 11 F: -7.269046755263231 |grad|_K: 3.774e-05 alpha: 2.098e+00 linmin: -1.150e-05 t[s]: 16.06
+ FillingsUpdate: mu: +0.272433093 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.564
+ElecMinimize: Iter: 12 F: -7.269086633239140 |grad|_K: 2.576e-05 alpha: 1.401e+00 linmin: -9.249e-06 t[s]: 16.36
+ FillingsUpdate: mu: +0.272434785 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.544
+ElecMinimize: Iter: 13 F: -7.269103437872481 |grad|_K: 2.042e-05 alpha: 1.269e+00 linmin: 3.502e-05 t[s]: 16.65
+ FillingsUpdate: mu: +0.272584481 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.55
+ElecMinimize: Iter: 14 F: -7.269120410052119 |grad|_K: 2.170e-05 alpha: 2.044e+00 linmin: 2.216e-05 t[s]: 16.95
+ FillingsUpdate: mu: +0.272674896 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.545
+ElecMinimize: Iter: 15 F: -7.269133114573433 |grad|_K: 1.337e-05 alpha: 1.354e+00 linmin: -2.662e-06 t[s]: 17.24
+ FillingsUpdate: mu: +0.272651555 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.577
+ElecMinimize: Iter: 16 F: -7.269136732309902 |grad|_K: 7.203e-06 alpha: 1.016e+00 linmin: -8.117e-06 t[s]: 17.53
+ FillingsUpdate: mu: +0.272622193 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.59
+ElecMinimize: Iter: 17 F: -7.269137996096680 |grad|_K: 4.696e-06 alpha: 1.220e+00 linmin: -9.452e-06 t[s]: 17.82
+ FillingsUpdate: mu: +0.272617129 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.561
+ElecMinimize: Iter: 18 F: -7.269138534922837 |grad|_K: 3.202e-06 alpha: 1.224e+00 linmin: 1.454e-06 t[s]: 18.12
+ FillingsUpdate: mu: +0.272623896 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.583
+ElecMinimize: Iter: 19 F: -7.269138805691636 |grad|_K: 2.235e-06 alpha: 1.324e+00 linmin: 4.425e-06 t[s]: 18.41
+ FillingsUpdate: mu: +0.272625534 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.592
+ElecMinimize: Iter: 20 F: -7.269138933592455 |grad|_K: 1.489e-06 alpha: 1.283e+00 linmin: 2.634e-06 t[s]: 18.70
+ FillingsUpdate: mu: +0.272621647 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.587
+ElecMinimize: Iter: 21 F: -7.269138984463530 |grad|_K: 9.286e-07 alpha: 1.151e+00 linmin: 1.560e-09 t[s]: 18.99
+ FillingsUpdate: mu: +0.272617812 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.597
+ElecMinimize: Iter: 22 F: -7.269139007802639 |grad|_K: 6.889e-07 alpha: 1.357e+00 linmin: -7.105e-07 t[s]: 19.29
+ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters).
+Setting wave functions to eigenvectors of Hamiltonian
+Converging empty states (this may take a while): |deigs|: 2.277e-05
+Vacuum energy after initial minimize, F = -7.269139007802639
+
+
+-------- Electronic minimization -----------
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 19.56
+ FillingsUpdate: mu: -0.050086852 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ]
+ElecMinimize: Iter: 0 F: -7.269139018430067 |grad|_K: 4.717e-07 alpha: 1.000e+00
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 19.82
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 19.95
+ FillingsUpdate: mu: -0.050095466 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.434
+ElecMinimize: Iter: 1 F: -7.269139023754946 |grad|_K: 3.303e-07 alpha: 1.199e+00 linmin: -5.257e-10 t[s]: 20.10
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 20.20
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 20.33
+ FillingsUpdate: mu: -0.050095169 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.339
+ElecMinimize: Iter: 2 F: -7.269139029747039 |grad|_K: 4.019e-07 alpha: 2.752e+00 linmin: -9.024e-11 t[s]: 20.49
+ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters).
+Setting wave functions to eigenvectors of Hamiltonian
+Converging empty states (this may take a while): |deigs|: 5.783e-09
+Single-point solvation energy estimate, DeltaF = -0.000000021944399
+
+Computing DFT-D3 correction:
+# coordination-number Si 3.924 3.924
+# diagonal-C6 Si 151.07 151.07
+EvdW_6 = -0.004790
+EvdW_8 = -0.005917
+
+# Ionic positions in lattice coordinates:
+ion Si 0.250000000000000 0.250000000000000 0.250000000000000 1
+ion Si 0.000000000000000 0.000000000000000 0.000000000000000 1
+
+# Forces in Lattice coordinates:
+force Si -0.001029086579454 -0.001017871569470 -0.001000410553100 1
+force Si 0.001050974414728 0.001046953088279 0.001046523989185 1
+
+# Energy components:
+ A_diel = -0.0000000004918113
+ Eewald = -8.3399891663386878
+ EH = 0.5620317763200284
+ Eloc = -2.1231555561269126
+ Enl = 1.4452827233682211
+ EvdW = -0.0107073198415911
+ Exc = -4.4981930587194787
+ Exc_core = 1.6535525091522578
+ KE = 4.0420434809581778
+-------------------------------------
+ Etot = -7.2691346117197977
+ TS = 0.0000044180272413
+-------------------------------------
+ F = -7.2691390297470386
+
+IonicMinimize: Iter: 0 F: -7.269139029747039 |grad|_K: 9.987e-05 t[s]: 20.81
+IonicMinimize: Converged (|grad|_K<1.000000e-04).
+
+#--- Lowdin population analysis ---
+# oxidation-state Si +0.106 +0.106
+# magnetic-moments Si +2.897 +2.897
+
+
+Dumping 'jdftx.fillings' ... done
+Dumping 'jdftx.wfns' ... done
+Dumping 'jdftx.fluidState' ... done
+Dumping 'jdftx.ionpos' ... done
+Dumping 'jdftx.d_tot' ... done
+Dumping 'jdftx.eigenvals' ... done
+End date and time: Wed Sep 25 17:32:21 2024 (Duration: 0-0:00:20.86)
+Done!
diff --git a/tests/test_data/jdftx/latticemin_test/inputs/init.in b/tests/test_data/jdftx/latticemin_test/inputs/init.in
new file mode 100644
index 0000000000..a1bf4a1524
--- /dev/null
+++ b/tests/test_data/jdftx/latticemin_test/inputs/init.in
@@ -0,0 +1,34 @@
+latt-move-scale 1.0 1.0 1.0
+lattice \
+ 6.328500573514 2.109500191171 0.000000000000 \
+ 0.000000000000 5.966567560367 0.000000000000 \
+ 3.653761509685 3.653761509685 7.307523019371
+ion Si 0.250000000000 0.250000000000 0.250000000000 1
+ion Si 0.000000000000 0.000000000000 0.000000000000 1
+core-overlap-check none
+ion-species GBRV_v1.5/$ID_pbe_v1.uspp
+kpoint-folding 7 7 7
+symmetries none
+elec-n-bands 14
+coords-type Lattice
+initial-magnetic-moments Si 0 0
+
+elec-ex-corr gga
+van-der-waals D3
+elec-cutoff 20.0 100.0
+elec-smearing Fermi 0.001
+spintype z-spin
+elec-initial-magnetization 5 no
+converge-empty-states yes
+coulomb-interaction Periodic
+
+lattice-minimize \
+ nIterations 100
+electronic-minimize \
+ nIterations 100 \
+ energyDiffThreshold 1e-07
+
+
+dump-name jdftx.$VAR
+band-projection-params yes no
+dump End Dtot State BandEigs BandProjections BoundCharge DOS Ecomponents EigStats ElecDensity Forces KEdensity VfluidTot
diff --git a/tests/test_data/jdftx/latticemin_test/outputs/jdftx.out b/tests/test_data/jdftx/latticemin_test/outputs/jdftx.out
new file mode 100644
index 0000000000..0875c4a411
--- /dev/null
+++ b/tests/test_data/jdftx/latticemin_test/outputs/jdftx.out
@@ -0,0 +1,1576 @@
+
+*************** JDFTx 1.7.0 ***************
+
+Start date and time: Wed Sep 25 17:54:08 2024
+Executable jdftx with command-line: -i init.in -o jdftx.out
+Running on hosts (process indices): dcc101dd4f22 (0)
+Divided in process groups (process indices): 0 (0)
+Resource initialization completed at t[s]: 0.00
+Run totals: 1 processes, 10 threads, 0 GPUs
+
+
+Input parsed successfully to the following command list (including defaults):
+
+band-projection-params yes no
+basis kpoint-dependent
+converge-empty-states yes
+coords-type Lattice
+core-overlap-check none
+coulomb-interaction Periodic
+davidson-band-ratio 1.1
+dump End State Dtot
+dump-name jdftx.$VAR
+elec-cutoff 20 100
+elec-eigen-algo Davidson
+elec-ex-corr gga-PBE
+elec-initial-magnetization 5.000000 no
+elec-smearing Fermi 0.001
+electronic-minimize \
+ dirUpdateScheme FletcherReeves \
+ linminMethod DirUpdateRecommended \
+ nIterations 100 \
+ history 15 \
+ knormThreshold 0 \
+ maxThreshold no \
+ energyDiffThreshold 1e-07 \
+ nEnergyDiff 2 \
+ alphaTstart 1 \
+ alphaTmin 1e-10 \
+ updateTestStepSize yes \
+ alphaTreduceFactor 0.1 \
+ alphaTincreaseFactor 3 \
+ nAlphaAdjustMax 3 \
+ wolfeEnergy 0.0001 \
+ wolfeGradient 0.9 \
+ fdTest no
+exchange-regularization WignerSeitzTruncated
+fluid LinearPCM 298.000000 1.013250
+fluid-anion F- 0.5 MeanFieldLJ \
+ epsBulk 1 \
+ pMol 0 \
+ epsInf 1 \
+ Pvap 0 \
+ sigmaBulk 0 \
+ Rvdw 2.24877 \
+ Res 0 \
+ tauNuc 343133
+fluid-cation Na+ 0.5 MeanFieldLJ \
+ epsBulk 1 \
+ pMol 0 \
+ epsInf 1 \
+ Pvap 0 \
+ sigmaBulk 0 \
+ Rvdw 2.19208 \
+ Res 0 \
+ tauNuc 343133
+fluid-ex-corr lda-TF lda-PZ
+fluid-gummel-loop 10 1.000000e-05
+fluid-minimize \
+ dirUpdateScheme PolakRibiere \
+ linminMethod DirUpdateRecommended \
+ nIterations 400 \
+ history 15 \
+ knormThreshold 1e-11 \
+ maxThreshold no \
+ energyDiffThreshold 0 \
+ nEnergyDiff 2 \
+ alphaTstart 1 \
+ alphaTmin 1e-10 \
+ updateTestStepSize yes \
+ alphaTreduceFactor 0.1 \
+ alphaTincreaseFactor 3 \
+ nAlphaAdjustMax 6 \
+ wolfeEnergy 0.0001 \
+ wolfeGradient 0.9 \
+ fdTest no
+fluid-solvent H2O 55.338 ScalarEOS \
+ epsBulk 78.4 \
+ pMol 0.92466 \
+ epsInf 1.77 \
+ Pvap 1.06736e-10 \
+ sigmaBulk 4.62e-05 \
+ Rvdw 2.61727 \
+ Res 1.42 \
+ tauNuc 343133 \
+ poleEl 15 7 1
+forces-output-coords Positions
+ion Si 0.250000000000000 0.250000000000000 0.250000000000000 1
+ion Si 0.000000000000000 0.000000000000000 0.000000000000000 1
+ion-species /usr/local/share/jdftx/pseudopotentials/GBRV/$ID_pbe_v1.uspp
+ion-width Ecut
+ionic-minimize \
+ dirUpdateScheme L-BFGS \
+ linminMethod DirUpdateRecommended \
+ nIterations 0 \
+ history 15 \
+ knormThreshold 0.0001 \
+ maxThreshold no \
+ energyDiffThreshold 1e-06 \
+ nEnergyDiff 2 \
+ alphaTstart 1 \
+ alphaTmin 1e-10 \
+ updateTestStepSize yes \
+ alphaTreduceFactor 0.1 \
+ alphaTincreaseFactor 3 \
+ nAlphaAdjustMax 3 \
+ wolfeEnergy 0.0001 \
+ wolfeGradient 0.9 \
+ fdTest no
+kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000
+kpoint-folding 1 1 1
+latt-move-scale 1 1 1
+latt-scale 1 1 1
+lattice \
+ 6.328500573514000 2.109500191171000 0.000000000000000 \
+ 0.000000000000000 5.966567560367000 0.000000000000000 \
+ 3.653761509685000 3.653761509685000 7.307523019371000
+lattice-minimize \
+ dirUpdateScheme L-BFGS \
+ linminMethod DirUpdateRecommended \
+ nIterations 1 \
+ history 15 \
+ knormThreshold 0 \
+ maxThreshold no \
+ energyDiffThreshold 1e-06 \
+ nEnergyDiff 2 \
+ alphaTstart 1 \
+ alphaTmin 1e-10 \
+ updateTestStepSize yes \
+ alphaTreduceFactor 0.1 \
+ alphaTincreaseFactor 3 \
+ nAlphaAdjustMax 3 \
+ wolfeEnergy 0.0001 \
+ wolfeGradient 0.9 \
+ fdTest no
+lcao-params -1 1e-06 0.001
+pcm-variant CANDLE
+perturb-minimize \
+ nIterations 0 \
+ algorithm MINRES \
+ residualTol 0.0001 \
+ residualDiffThreshold 0.0001 \
+ CGBypass no \
+ recomputeResidual no
+spintype z-spin
+subspace-rotation-factor 1 yes
+symmetries none
+symmetry-threshold 0.0001
+van-der-waals D3
+
+
+Applied RMS atom displacement 0 bohrs to make symmetries exact.
+
+---------- Initializing the Grid ----------
+R =
+[ 6.3285 2.1095 0 ]
+[ 0 5.96657 0 ]
+[ 3.65376 3.65376 7.30752 ]
+unit cell volume = 275.928
+G =
+[ 0.992839 -0.351022 0 ]
+[ 0 1.05307 0 ]
+[ -0.49642 -0.351022 0.859824 ]
+Minimum fftbox size, Smin = [ 36 36 36 ]
+Chosen fftbox size, S = [ 36 36 36 ]
+
+---------- Initializing tighter grid for wavefunction operations ----------
+R =
+[ 6.3285 2.1095 0 ]
+[ 0 5.96657 0 ]
+[ 3.65376 3.65376 7.30752 ]
+unit cell volume = 275.928
+G =
+[ 0.992839 -0.351022 0 ]
+[ 0 1.05307 0 ]
+[ -0.49642 -0.351022 0.859824 ]
+Minimum fftbox size, Smin = [ 32 32 32 ]
+Chosen fftbox size, S = [ 32 32 32 ]
+
+---------- Exchange Correlation functional ----------
+Initalized PBE GGA exchange.
+Initalized PBE GGA correlation.
+
+---------- Setting up pseudopotentials ----------
+Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.397384
+
+Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/si_pbe_v1.uspp':
+ Title: Si. Created by USPP 7.3.6 on 14-9-2013
+ Reference state energy: -4.599342. 4 valence electrons in orbitals:
+ |300> occupation: 2 eigenvalue: -0.397366
+ |310> occupation: 2 eigenvalue: -0.149981
+ lMax: 2 lLocal: 3 QijEcut: 5
+ 6 projectors sampled on a log grid with 627 points:
+ l: 0 eig: -0.397364 rCut: 1.6
+ l: 0 eig: 1.000000 rCut: 1.6
+ l: 1 eig: -0.149982 rCut: 1.6
+ l: 1 eig: 1.000000 rCut: 1.6
+ l: 2 eig: -0.100000 rCut: 1.7
+ l: 2 eig: 0.100000 rCut: 1.7
+ Partial core density with radius 1.45
+ Transforming core density to a uniform radial grid of dG=0.02 with 1820 points.
+ Transforming local potential to a uniform radial grid of dG=0.02 with 1820 points.
+ Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points.
+ Transforming density augmentations to a uniform radial grid of dG=0.02 with 1820 points.
+ Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points.
+ Core radius for overlap checks: 1.70 bohrs.
+
+Initialized 1 species with 2 total atoms.
+
+Folded 1 k-points by 1x1x1 to 1 k-points.
+
+---------- Setting up k-points, bands, fillings ----------
+No reducable k-points.
+Computing the number of bands and number of electrons
+Calculating initial fillings.
+nElectrons: 8.000000 nBands: 8 nStates: 2
+
+----- Setting up reduced wavefunction bases (one per k-point) -----
+average nbasis = 1243.000 , ideal nbasis = 1178.785
+
+Initializing DFT-D3 calculator:
+ Parameters set for gga-PBE functional
+ s6: 1.000 s_r6: 1.217
+ s8: 0.722 s_r8: 1.000
+ Per-atom parameters loaded for:
+ Si: sqrtQ[a0]: 4.883 Rcov[a0]: 1.965 CN: [ 0.00 0.95 1.94 2.94 3.87 ]
+
+Initializing DFT-D2 calculator for fluid / solvation:
+ Si: C6: 160.10 Eh-a0^6 R0: 3.243 a0
+
+---------- Setting up ewald sum ----------
+Optimum gaussian width for ewald sums = 2.346852 bohr.
+Real space sum over 1331 unit cells with max indices [ 5 5 5 ]
+Reciprocal space sum over 2197 terms with max indices [ 6 6 6 ]
+
+Computing DFT-D3 correction:
+# coordination-number Si 3.924 3.924
+# diagonal-C6 Si 151.07 151.07
+EvdW_6 = -0.004790
+EvdW_8 = -0.005917
+
+---------- Allocating electronic variables ----------
+Initializing wave functions: linear combination of atomic orbitals
+Si pseudo-atom occupations: s ( 2 ) p ( 2 )
+ FillingsUpdate: mu: +0.307011178 nElectrons: 8.000000 magneticMoment: [ Abs: 5.84730 Tot: +5.84730 ]
+LCAOMinimize: Iter: 0 F: -7.1149079126606809 |grad|_K: 1.463e-02 alpha: 1.000e+00
+ FillingsUpdate: mu: +0.304825667 nElectrons: 8.000000 magneticMoment: [ Abs: 5.99989 Tot: +5.99989 ]
+LCAOMinimize: Iter: 1 F: -7.1172863468691752 |grad|_K: 7.459e-03 alpha: 4.371e-01 linmin: 1.363e-01 cgtest: 3.770e-01 t[s]: 1.27
+ FillingsUpdate: mu: +0.303285640 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 2 F: -7.1183957897465149 |grad|_K: 7.850e-04 alpha: 2.309e-01 linmin: -6.490e-02 cgtest: 2.833e-01 t[s]: 1.53
+LCAOMinimize: Encountered beta<0, resetting CG.
+LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.926354e-01.
+LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.077906e+00.
+ FillingsUpdate: mu: +0.303235463 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 3 F: -7.1184561337198815 |grad|_K: 4.786e-04 alpha: 6.744e-01 linmin: -4.454e-02 cgtest: 6.133e-01 t[s]: 1.94
+LCAOMinimize: Encountered beta<0, resetting CG.
+ FillingsUpdate: mu: +0.302909025 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 4 F: -7.1184910067351064 |grad|_K: 4.879e-04 alpha: 1.964e+00 linmin: 3.765e-03 cgtest: -2.424e-01 t[s]: 2.20
+ FillingsUpdate: mu: +0.302829497 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 5 F: -7.1184958382970835 |grad|_K: 2.815e-04 alpha: 2.213e-01 linmin: -3.622e-02 cgtest: 6.250e-01 t[s]: 2.45
+LCAOMinimize: Encountered beta<0, resetting CG.
+LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.639878e-01.
+ FillingsUpdate: mu: +0.302728749 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 6 F: -7.1185023312887203 |grad|_K: 2.518e-04 alpha: 1.049e+00 linmin: 3.568e-03 cgtest: -9.609e-02 t[s]: 2.78
+ FillingsUpdate: mu: +0.302689798 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 7 F: -7.1185045761226693 |grad|_K: 1.137e-04 alpha: 4.487e-01 linmin: -4.021e-03 cgtest: 4.258e-01 t[s]: 3.04
+LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.346183e+00.
+ FillingsUpdate: mu: +0.302664006 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 8 F: -7.1185060533855244 |grad|_K: 1.212e-04 alpha: 1.405e+00 linmin: -3.870e-04 cgtest: -1.739e-02 t[s]: 3.37
+ FillingsUpdate: mu: +0.302618844 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 9 F: -7.1185068729957841 |grad|_K: 1.068e-04 alpha: 6.658e-01 linmin: -7.706e-04 cgtest: -3.369e-02 t[s]: 3.62
+LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.997375e+00.
+ FillingsUpdate: mu: +0.302419492 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 10 F: -7.1185091688867130 |grad|_K: 2.673e-04 alpha: 2.402e+00 linmin: -2.998e-03 cgtest: 4.000e-03 t[s]: 3.95
+ FillingsUpdate: mu: +0.302236311 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 11 F: -7.1185134611418350 |grad|_K: 9.921e-05 alpha: 4.186e-01 linmin: -6.494e-02 cgtest: 4.267e-02 t[s]: 4.20
+LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.255908e+00.
+ FillingsUpdate: mu: +0.302137515 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 12 F: -7.1185153634825902 |grad|_K: 2.440e-04 alpha: 1.485e+00 linmin: 1.494e-03 cgtest: -3.476e-01 t[s]: 4.53
+ FillingsUpdate: mu: +0.302082173 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 13 F: -7.1185164794395703 |grad|_K: 3.314e-04 alpha: 1.566e-01 linmin: -7.084e-03 cgtest: 9.715e-01 t[s]: 4.78
+LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.698289e-01.
+ FillingsUpdate: mu: +0.302040808 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 14 F: -7.1185220483059908 |grad|_K: 2.696e-04 alpha: 5.489e-01 linmin: 5.155e-03 cgtest: -5.703e-01 t[s]: 5.10
+ FillingsUpdate: mu: +0.302055174 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 15 F: -7.1185253030778419 |grad|_K: 5.130e-04 alpha: 7.312e-01 linmin: 1.300e-02 cgtest: 7.362e-01 t[s]: 5.36
+ FillingsUpdate: mu: +0.302073970 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 16 F: -7.1185286734726958 |grad|_K: 4.184e-04 alpha: 1.814e-01 linmin: -4.280e-03 cgtest: 9.118e-01 t[s]: 5.62
+LCAOMinimize: Encountered beta<0, resetting CG.
+ FillingsUpdate: mu: +0.302021752 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 17 F: -7.1185341453599733 |grad|_K: 2.666e-04 alpha: 3.816e-01 linmin: -2.553e-03 cgtest: 5.502e-02 t[s]: 5.87
+LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.144944e+00.
+ FillingsUpdate: mu: +0.302081568 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 18 F: -7.1185409817553289 |grad|_K: 3.312e-04 alpha: 1.165e+00 linmin: 9.976e-04 cgtest: -6.282e-02 t[s]: 6.19
+ FillingsUpdate: mu: +0.302108416 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 19 F: -7.1185435850292924 |grad|_K: 1.451e-04 alpha: 2.984e-01 linmin: -1.732e-04 cgtest: 1.046e-01 t[s]: 6.44
+LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.952256e-01.
+ FillingsUpdate: mu: +0.302184113 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 20 F: -7.1185473018135665 |grad|_K: 2.556e-04 alpha: 2.087e+00 linmin: -2.225e-03 cgtest: -3.901e-04 t[s]: 6.77
+ FillingsUpdate: mu: +0.302387367 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 21 F: -7.1185520507328448 |grad|_K: 3.399e-04 alpha: 9.074e-01 linmin: 1.527e-03 cgtest: -1.124e-01 t[s]: 7.02
+ FillingsUpdate: mu: +0.302607865 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 22 F: -7.1185568708525198 |grad|_K: 3.011e-04 alpha: 5.269e-01 linmin: -5.814e-04 cgtest: 4.381e-01 t[s]: 7.27
+ FillingsUpdate: mu: +0.302662344 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 23 F: -7.1185617271840691 |grad|_K: 1.505e-04 alpha: 6.613e-01 linmin: 6.690e-04 cgtest: 2.599e-02 t[s]: 7.53
+ FillingsUpdate: mu: +0.302681855 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 24 F: -7.1185627499713755 |grad|_K: 7.692e-05 alpha: 5.608e-01 linmin: 1.834e-04 cgtest: 3.309e-02 t[s]: 7.78
+ FillingsUpdate: mu: +0.302681900 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 25 F: -7.1185628961628513 |grad|_K: 4.204e-05 alpha: 3.055e-01 linmin: -5.551e-05 cgtest: 1.320e-03 t[s]: 8.03
+ FillingsUpdate: mu: +0.302673319 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+LCAOMinimize: Iter: 26 F: -7.1185630060545053 |grad|_K: 2.900e-05 alpha: 7.716e-01 linmin: 7.719e-04 cgtest: -4.340e-03 t[s]: 8.30
+LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters).
+----- createFluidSolver() ----- (Fluid-side solver setup)
+ Initializing fluid molecule 'H2O'
+ Initializing site 'O'
+ Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826
+ Charge density: gaussian nuclear width 0.478731 with net site charge 0.826
+ Polarizability: cuspless exponential with width 0.32 and norm 3.73
+ Hard sphere radius: 2.57003 bohrs
+ Positions in reference frame:
+ [ +0.000000 +0.000000 +0.000000 ]
+ Initializing site 'H'
+ Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587
+ Charge density: gaussian nuclear width 0.377945 with net site charge -0.413
+ Polarizability: cuspless exponential with width 0.39 and norm 3.3
+ Positions in reference frame:
+ [ +0.000000 -1.441945 +1.122523 ]
+ [ +0.000000 +1.441945 +1.122523 ]
+ Net charge: 0 dipole magnitude: 0.927204
+ Initializing spherical shell mfKernel with radius 2.61727 Bohr
+ deltaS corrections:
+ site 'O': -7.54299
+ site 'H': -6.83917
+ Initializing fluid molecule 'F-'
+ Initializing site 'F'
+ Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8
+ Charge density: gaussian nuclear width 0.374796 with net site charge 1
+ Hard sphere radius: 2.39995 bohrs
+ Positions in reference frame:
+ [ +0.000000 +0.000000 +0.000000 ]
+ Net charge: 1 dipole magnitude: 0
+ Initializing gaussian mfKernel with width: 1.59012 Bohr
+ deltaS corrections:
+ site 'F': -9.04335
+ Initializing fluid molecule 'Na+'
+ Initializing site 'Na'
+ Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383
+ Charge density: gaussian nuclear width 0.365347 with net site charge -1
+ Hard sphere radius: 1.86327 bohrs
+ Positions in reference frame:
+ [ +0.000000 +0.000000 +0.000000 ]
+ Net charge: -1 dipole magnitude: 0
+ Initializing gaussian mfKernel with width: 1.55004 Bohr
+ deltaS corrections:
+ site 'Na': -22.3555
+
+Correction to mu due to finite nuclear width = -0.028767
+ Cavity determined by nc: 0.00142 and sigma: 0.707107
+ Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr
+ Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh
+ Electrostatic cavity expanded by eta = 1.46 bohrs
+ Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K.
+ Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI.
+
+
+---- Citations for features of the code used in this run ----
+
+ Software package:
+ R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017)
+
+ gga-PBE exchange-correlation functional:
+ J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
+
+ Pseudopotentials:
+ KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014)
+
+ DFT-D3 dispersion correction:
+ S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010)
+
+ DFT-D2 dispersion correction:
+ S. Grimme, J. Comput. Chem. 27, 1787 (2006)
+
+ Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model:
+ R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015)
+
+ Total energy minimization with Auxiliary Hamiltonian:
+ C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009)
+
+ Smooth electrostatic potentials by atom-potential subtraction:
+ R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017)
+
+This list may not be complete. Please suggest additional citations or
+report any other bugs at https://github.com/shankar1729/jdftx/issues
+
+Initialization completed successfully at t[s]: 9.49
+
+
+--------- Lattice Minimization ---------
+
+Computing DFT-D3 correction:
+# coordination-number Si 3.924 3.924
+# diagonal-C6 Si 151.07 151.07
+EvdW_6 = -0.004790
+EvdW_8 = -0.005917
+Fluid solver invoked on fresh (random / LCAO) wavefunctions
+Running a vacuum solve first:
+
+-------- Initial electronic minimization -----------
+ FillingsUpdate: mu: +0.302673322 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ElecMinimize: Iter: 0 F: -7.118563006054552 |grad|_K: 1.883e-03 alpha: 1.000e+00
+ FillingsUpdate: mu: +0.286487261 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00026 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1
+ElecMinimize: Iter: 1 F: -7.241296219051419 |grad|_K: 6.391e-04 alpha: 1.745e+00 linmin: 4.922e-03 t[s]: 10.04
+ElecMinimize: Step increased F by 3.060576e-02, reducing alpha to 4.335610e-01.
+ FillingsUpdate: mu: +0.274271152 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00036 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.7
+ElecMinimize: Iter: 2 F: -7.260274864658370 |grad|_K: 7.353e-04 alpha: 4.336e-01 linmin: -2.681e-01 t[s]: 10.82
+ FillingsUpdate: mu: +0.271156994 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00050 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.675
+ElecMinimize: Iter: 3 F: -7.265739952961672 |grad|_K: 2.351e-04 alpha: 2.702e-01 linmin: -3.735e-02 t[s]: 11.28
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.107346e-01.
+ FillingsUpdate: mu: +0.271550648 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00035 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.632
+ElecMinimize: Iter: 4 F: -7.267524192793697 |grad|_K: 1.584e-04 alpha: 1.252e+00 linmin: -6.035e-04 t[s]: 11.85
+ FillingsUpdate: mu: +0.272221597 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00019 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.638
+ElecMinimize: Iter: 5 F: -7.268258698538252 |grad|_K: 1.064e-04 alpha: 1.444e+00 linmin: 1.015e-04 t[s]: 12.21
+ FillingsUpdate: mu: +0.272389997 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.626
+ElecMinimize: Iter: 6 F: -7.268577536050005 |grad|_K: 8.548e-05 alpha: 1.415e+00 linmin: 3.068e-04 t[s]: 12.55
+ FillingsUpdate: mu: +0.272485744 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.581
+ElecMinimize: Iter: 7 F: -7.268787309123969 |grad|_K: 6.777e-05 alpha: 1.447e+00 linmin: 1.221e-04 t[s]: 12.89
+ FillingsUpdate: mu: +0.272661890 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00003 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.575
+ElecMinimize: Iter: 8 F: -7.268896007632874 |grad|_K: 4.366e-05 alpha: 1.193e+00 linmin: -2.559e-04 t[s]: 13.22
+ FillingsUpdate: mu: +0.272860488 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00003 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.577
+ElecMinimize: Iter: 9 F: -7.268948385062250 |grad|_K: 3.453e-05 alpha: 1.372e+00 linmin: -9.890e-05 t[s]: 13.55
+ FillingsUpdate: mu: +0.272910081 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.561
+ElecMinimize: Iter: 10 F: -7.268991024808239 |grad|_K: 3.644e-05 alpha: 1.783e+00 linmin: -5.086e-05 t[s]: 13.84
+ FillingsUpdate: mu: +0.272667361 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.564
+ElecMinimize: Iter: 11 F: -7.269046755263231 |grad|_K: 3.774e-05 alpha: 2.098e+00 linmin: -1.150e-05 t[s]: 14.14
+ FillingsUpdate: mu: +0.272433093 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.564
+ElecMinimize: Iter: 12 F: -7.269086633239140 |grad|_K: 2.576e-05 alpha: 1.401e+00 linmin: -9.249e-06 t[s]: 14.43
+ FillingsUpdate: mu: +0.272434785 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.544
+ElecMinimize: Iter: 13 F: -7.269103437872481 |grad|_K: 2.042e-05 alpha: 1.269e+00 linmin: 3.502e-05 t[s]: 14.73
+ FillingsUpdate: mu: +0.272584481 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.55
+ElecMinimize: Iter: 14 F: -7.269120410052119 |grad|_K: 2.170e-05 alpha: 2.044e+00 linmin: 2.216e-05 t[s]: 15.03
+ FillingsUpdate: mu: +0.272674896 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.545
+ElecMinimize: Iter: 15 F: -7.269133114573433 |grad|_K: 1.337e-05 alpha: 1.354e+00 linmin: -2.662e-06 t[s]: 15.33
+ FillingsUpdate: mu: +0.272651555 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.577
+ElecMinimize: Iter: 16 F: -7.269136732309902 |grad|_K: 7.203e-06 alpha: 1.016e+00 linmin: -8.117e-06 t[s]: 15.64
+ FillingsUpdate: mu: +0.272622193 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.59
+ElecMinimize: Iter: 17 F: -7.269137996096680 |grad|_K: 4.696e-06 alpha: 1.220e+00 linmin: -9.452e-06 t[s]: 15.94
+ FillingsUpdate: mu: +0.272617129 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.561
+ElecMinimize: Iter: 18 F: -7.269138534922837 |grad|_K: 3.202e-06 alpha: 1.224e+00 linmin: 1.454e-06 t[s]: 16.26
+ FillingsUpdate: mu: +0.272623896 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.583
+ElecMinimize: Iter: 19 F: -7.269138805691636 |grad|_K: 2.235e-06 alpha: 1.324e+00 linmin: 4.425e-06 t[s]: 16.55
+ FillingsUpdate: mu: +0.272625534 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.592
+ElecMinimize: Iter: 20 F: -7.269138933592455 |grad|_K: 1.489e-06 alpha: 1.283e+00 linmin: 2.634e-06 t[s]: 16.84
+ FillingsUpdate: mu: +0.272621647 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.587
+ElecMinimize: Iter: 21 F: -7.269138984463530 |grad|_K: 9.286e-07 alpha: 1.151e+00 linmin: 1.560e-09 t[s]: 17.15
+ FillingsUpdate: mu: +0.272617812 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.597
+ElecMinimize: Iter: 22 F: -7.269139007802639 |grad|_K: 6.889e-07 alpha: 1.357e+00 linmin: -7.105e-07 t[s]: 17.45
+ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters).
+Setting wave functions to eigenvectors of Hamiltonian
+Converging empty states (this may take a while): |deigs|: 2.277e-05
+Vacuum energy after initial minimize, F = -7.269139007802639
+
+
+-------- Electronic minimization -----------
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 17.68
+ FillingsUpdate: mu: -0.050086852 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ]
+ElecMinimize: Iter: 0 F: -7.269139018430067 |grad|_K: 4.717e-07 alpha: 1.000e+00
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 17.95
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 18.07
+ FillingsUpdate: mu: -0.050095466 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.434
+ElecMinimize: Iter: 1 F: -7.269139023754946 |grad|_K: 3.303e-07 alpha: 1.199e+00 linmin: -5.257e-10 t[s]: 18.22
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 18.33
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 18.50
+ FillingsUpdate: mu: -0.050095169 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.339
+ElecMinimize: Iter: 2 F: -7.269139029747039 |grad|_K: 4.019e-07 alpha: 2.752e+00 linmin: -9.024e-11 t[s]: 18.66
+ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters).
+Setting wave functions to eigenvectors of Hamiltonian
+Converging empty states (this may take a while): |deigs|: 5.783e-09
+Single-point solvation energy estimate, DeltaF = -0.000000021944399
+
+Computing DFT-D3 correction:
+# coordination-number Si 3.924 3.924
+# diagonal-C6 Si 151.07 151.07
+EvdW_6 = -0.004790
+EvdW_8 = -0.005917
+# Lattice vectors:
+R =
+[ 6.3285 2.1095 0 ]
+[ 0 5.96657 0 ]
+[ 3.65376 3.65376 7.30752 ]
+unit cell volume = 275.928
+
+# Strain tensor in Cartesian coordinates:
+[ 0 0 0 ]
+[ 0 0 0 ]
+[ 0 0 0 ]
+
+# Stress tensor in Cartesian coordinates [Eh/a0^3]:
+[ -0.00112771 5.06799e-08 1.04817e-07 ]
+[ 5.06799e-08 -0.00112772 4.3727e-08 ]
+[ 1.04817e-07 4.3727e-08 -0.00112759 ]
+
+# Ionic positions in lattice coordinates:
+ion Si 0.250000000000000 0.250000000000000 0.250000000000000 1
+ion Si 0.000000000000000 0.000000000000000 0.000000000000000 1
+
+# Forces in Lattice coordinates:
+force Si -0.001029086579454 -0.001017871569470 -0.001000410553100 1
+force Si 0.001050974414728 0.001046953088279 0.001046523989185 1
+
+# Energy components:
+ A_diel = -0.0000000004918113
+ Eewald = -8.3399891663386878
+ EH = 0.5620317763200284
+ Eloc = -2.1231555561269126
+ Enl = 1.4452827233682211
+ EvdW = -0.0107073198415911
+ Exc = -4.4981930587194787
+ Exc_core = 1.6535525091522578
+ KE = 4.0420434809581778
+-------------------------------------
+ Etot = -7.2691346117197977
+ TS = 0.0000044180272413
+-------------------------------------
+ F = -7.2691390297470386
+
+LatticeMinimize: Iter: 0 F: -7.269139029747039 |grad|_K: 8.278e-02 t[s]: 19.40
+
+#--- Lowdin population analysis ---
+# oxidation-state Si +0.106 +0.106
+# magnetic-moments Si +2.897 +2.897
+
+
+Computing DFT-D3 correction:
+# coordination-number Si 3.879 3.879
+# diagonal-C6 Si 151.58 151.58
+EvdW_6 = -0.004695
+EvdW_8 = -0.005868
+
+-------- Electronic minimization -----------
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 19.69
+ FillingsUpdate: mu: -0.058743495 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ]
+ElecMinimize: Iter: 0 F: -7.275665938101876 |grad|_K: 3.902e-05 alpha: 1.000e+00
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 19.99
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 20.15
+ FillingsUpdate: mu: -0.058637860 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.548
+ElecMinimize: Iter: 1 F: -7.275724453432809 |grad|_K: 2.402e-05 alpha: 1.834e+00 linmin: -4.788e-03 t[s]: 20.30
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 20.42
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 20.55
+ FillingsUpdate: mu: -0.057830548 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.592
+ElecMinimize: Iter: 2 F: -7.275748985490154 |grad|_K: 1.047e-05 alpha: 1.426e+00 linmin: 7.645e-03 t[s]: 20.70
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 20.80
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 20.97
+ FillingsUpdate: mu: -0.058239789 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.576
+ElecMinimize: Iter: 3 F: -7.275750594139282 |grad|_K: 7.857e-06 alpha: 8.148e-01 linmin: -1.302e-03 t[s]: 21.12
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 21.22
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 21.35
+ FillingsUpdate: mu: -0.058472278 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.424
+ElecMinimize: Iter: 4 F: -7.275751692604720 |grad|_K: 5.885e-06 alpha: 8.792e-01 linmin: 5.891e-06 t[s]: 21.50
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 21.60
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 21.73
+ FillingsUpdate: mu: -0.057948267 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.683
+ElecMinimize: Iter: 5 F: -7.275752283273021 |grad|_K: 3.928e-06 alpha: 8.551e-01 linmin: -1.133e-03 t[s]: 21.88
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 22.00
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 22.16
+ FillingsUpdate: mu: -0.058296033 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.773
+ElecMinimize: Iter: 6 F: -7.275752580101615 |grad|_K: 2.689e-06 alpha: 9.553e-01 linmin: -1.010e-03 t[s]: 22.32
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 22.43
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 22.57
+ FillingsUpdate: mu: -0.058225910 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.693
+ElecMinimize: Iter: 7 F: -7.275752719990145 |grad|_K: 1.909e-06 alpha: 9.553e-01 linmin: -5.098e-04 t[s]: 22.73
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 22.86
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 23.01
+ FillingsUpdate: mu: -0.057919761 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.828
+ElecMinimize: Iter: 8 F: -7.275752791379998 |grad|_K: 1.292e-06 alpha: 9.756e-01 linmin: -2.304e-07 t[s]: 23.17
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 23.29
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 23.43
+ FillingsUpdate: mu: -0.058571767 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.19
+ElecMinimize: Iter: 9 F: -7.275752823003381 |grad|_K: 8.286e-07 alpha: 9.497e-01 linmin: 2.310e-05 t[s]: 23.59
+ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters).
+Setting wave functions to eigenvectors of Hamiltonian
+Converging empty states (this may take a while): |deigs|: 2.375e-07
+
+Computing DFT-D3 correction:
+# coordination-number Si 3.879 3.879
+# diagonal-C6 Si 151.58 151.58
+EvdW_6 = -0.004695
+EvdW_8 = -0.005868
+LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -0.96508 gdotd/gdotd0: 0.951233 (taking cubic step)
+
+Computing DFT-D3 correction:
+# coordination-number Si 3.779 3.779
+# diagonal-C6 Si 153.46 153.46
+EvdW_6 = -0.004542
+EvdW_8 = -0.005798
+
+-------- Electronic minimization -----------
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 24.77
+ FillingsUpdate: mu: -0.070306326 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ]
+ElecMinimize: Iter: 0 F: -7.287576371061113 |grad|_K: 3.055e-04 alpha: 1.000e+00
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 25.05
+ElecMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 25.18
+ FillingsUpdate: mu: -0.040766974 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.19
+ElecMinimize: Iter: 1 F: -7.295761922454307 |grad|_K: 1.527e-04 alpha: -4.174e-01 linmin: 3.880e-05 t[s]: 25.34
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 25.47
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 25.61
+ FillingsUpdate: mu: -0.044227517 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.753
+ElecMinimize: Iter: 2 F: -7.296352503286305 |grad|_K: 1.390e-04 alpha: 1.282e+00 linmin: 3.994e-04 t[s]: 25.76
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 25.93
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 26.09
+ FillingsUpdate: mu: -0.047121579 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.687
+ElecMinimize: Iter: 3 F: -7.296411010150016 |grad|_K: 9.018e-05 alpha: 8.874e-02 linmin: -3.076e-02 t[s]: 26.24
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 26.35
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.662207e-01.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 26.49
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 26.62
+ FillingsUpdate: mu: -0.046887303 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.389
+ElecMinimize: Iter: 4 F: -7.296479368187582 |grad|_K: 6.581e-05 alpha: 2.362e-01 linmin: 2.154e-03 t[s]: 26.77
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 26.91
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 27.12
+ FillingsUpdate: mu: -0.045414761 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.276
+ElecMinimize: Iter: 5 F: -7.296504917715673 |grad|_K: 8.435e-05 alpha: 3.570e-01 linmin: 3.412e-04 t[s]: 27.30
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 27.42
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 27.55
+ FillingsUpdate: mu: -0.048592738 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.162
+ElecMinimize: Iter: 6 F: -7.296554201561187 |grad|_K: 8.762e-05 alpha: 3.739e-01 linmin: 1.388e-04 t[s]: 27.69
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 27.81
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 28.00
+ FillingsUpdate: mu: -0.048204975 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.124
+ SubspaceRotationAdjust: resetting CG because factor has changed by 0.104198
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 28.27
+ElecMinimize: State modified externally: resetting search direction.
+ElecMinimize: Iter: 7 F: -7.296599849745954 |grad|_K: 5.257e-05 alpha: 3.038e-01
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 28.52
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.113549e-01.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 28.65
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 28.78
+ FillingsUpdate: mu: -0.048834244 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.185
+ElecMinimize: Iter: 8 F: -7.296667264426355 |grad|_K: 1.845e-05 alpha: 1.203e+00 linmin: -7.839e-03 t[s]: 28.93
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 29.04
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 29.17
+ FillingsUpdate: mu: -0.047707880 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.235
+ElecMinimize: Iter: 9 F: -7.296681370248285 |grad|_K: 1.083e-05 alpha: 1.927e+00 linmin: -1.837e-03 t[s]: 29.31
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 29.42
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 29.55
+ FillingsUpdate: mu: -0.046378978 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.302
+ElecMinimize: Iter: 10 F: -7.296686131335533 |grad|_K: 6.604e-06 alpha: 1.917e+00 linmin: -8.090e-04 t[s]: 29.69
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 29.80
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 29.93
+ FillingsUpdate: mu: -0.046635332 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.338
+ElecMinimize: Iter: 11 F: -7.296687869159880 |grad|_K: 3.383e-06 alpha: 1.869e+00 linmin: -2.905e-04 t[s]: 30.08
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 30.19
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 30.32
+ FillingsUpdate: mu: -0.048522282 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.245
+ElecMinimize: Iter: 12 F: -7.296688209397217 |grad|_K: 1.824e-06 alpha: 1.438e+00 linmin: -1.935e-05 t[s]: 30.47
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 30.57
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 30.70
+ FillingsUpdate: mu: -0.048616131 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.149
+ElecMinimize: Iter: 13 F: -7.296688293430670 |grad|_K: 1.206e-06 alpha: 1.263e+00 linmin: -1.683e-05 t[s]: 30.85
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 30.95
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 31.09
+ FillingsUpdate: mu: -0.046189380 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.151
+ElecMinimize: Iter: 14 F: -7.296688357468454 |grad|_K: 1.022e-06 alpha: 2.203e+00 linmin: 1.510e-07 t[s]: 31.24
+ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters).
+Setting wave functions to eigenvectors of Hamiltonian
+Converging empty states (this may take a while): |deigs|: 2.061e-06
+
+Computing DFT-D3 correction:
+# coordination-number Si 3.779 3.779
+# diagonal-C6 Si 153.46 153.46
+EvdW_6 = -0.004542
+EvdW_8 = -0.005798
+LatticeMinimize: Wolfe criterion not satisfied: alpha: 3 (E-E0)/|gdotd0|: -4.01998 gdotd/gdotd0: 2.03081 (taking cubic step)
+
+Computing DFT-D3 correction:
+# coordination-number Si 3.536 3.536
+# diagonal-C6 Si 167.53 167.53
+EvdW_6 = -0.004557
+EvdW_8 = -0.005991
+
+-------- Electronic minimization -----------
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 32.13
+ FillingsUpdate: mu: -0.060564099 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ElecMinimize: Iter: 0 F: -7.346714906451823 |grad|_K: 1.342e-04 alpha: 1.000e+00
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 32.39
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 32.53
+ FillingsUpdate: mu: -0.060797061 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.153
+ElecMinimize: Iter: 1 F: -7.347162183654237 |grad|_K: 4.362e-05 alpha: 1.191e+00 linmin: -3.265e-02 t[s]: 32.67
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 32.78
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 32.91
+ FillingsUpdate: mu: -0.060383205 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.155
+ElecMinimize: Iter: 2 F: -7.347237057156671 |grad|_K: 1.324e-05 alpha: 1.684e+00 linmin: -2.739e-04 t[s]: 33.06
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 33.16
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 33.29
+ FillingsUpdate: mu: -0.060204922 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.157
+ElecMinimize: Iter: 3 F: -7.347243522587510 |grad|_K: 8.525e-06 alpha: 1.837e+00 linmin: -1.381e-05 t[s]: 33.44
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 33.54
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 33.67
+ FillingsUpdate: mu: -0.060545073 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.159
+ElecMinimize: Iter: 4 F: -7.347246808395650 |grad|_K: 5.485e-06 alpha: 2.262e+00 linmin: -1.237e-05 t[s]: 33.82
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 33.93
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 34.06
+ FillingsUpdate: mu: -0.060444723 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.162
+ElecMinimize: Iter: 5 F: -7.347247754127248 |grad|_K: 2.561e-06 alpha: 1.573e+00 linmin: -5.707e-07 t[s]: 34.20
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 34.31
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 34.44
+ FillingsUpdate: mu: -0.060718748 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.166
+ElecMinimize: Iter: 6 F: -7.347248009645690 |grad|_K: 1.375e-06 alpha: 1.952e+00 linmin: -2.571e-06 t[s]: 34.59
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 34.69
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 34.82
+ FillingsUpdate: mu: -0.060421476 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.173
+ElecMinimize: Iter: 7 F: -7.347248090377427 |grad|_K: 1.129e-06 alpha: 2.141e+00 linmin: -2.165e-07 t[s]: 34.97
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 35.08
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 35.22
+ FillingsUpdate: mu: -0.060278278 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.178
+ElecMinimize: Iter: 8 F: -7.347248171630317 |grad|_K: 1.324e-06 alpha: 3.196e+00 linmin: -6.311e-07 t[s]: 35.36
+ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters).
+Setting wave functions to eigenvectors of Hamiltonian
+Converging empty states (this may take a while): |deigs|: 5.162e-07
+
+Computing DFT-D3 correction:
+# coordination-number Si 3.536 3.536
+# diagonal-C6 Si 167.53 167.53
+EvdW_6 = -0.004557
+EvdW_8 = -0.005991
+LatticeMinimize: Wolfe criterion not satisfied: alpha: 7 (E-E0)/|gdotd0|: -11.3976 gdotd/gdotd0: 1.72509 (taking cubic step)
+
+Computing DFT-D3 correction:
+# coordination-number Si 2.835 2.835
+# diagonal-C6 Si 220.85 220.85
+EvdW_6 = -0.005219
+EvdW_8 = -0.006765
+
+-------- Electronic minimization -----------
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 36.31
+ FillingsUpdate: mu: -0.083340083 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ElecMinimize: Iter: 0 F: -7.421001789536700 |grad|_K: 1.807e-04 alpha: 1.000e+00
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 36.59
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 36.73
+ FillingsUpdate: mu: -0.082826836 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.179
+ElecMinimize: Iter: 1 F: -7.422039510606982 |grad|_K: 6.888e-05 alpha: 1.592e+00 linmin: -2.069e-05 t[s]: 36.89
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 37.00
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 37.14
+ FillingsUpdate: mu: -0.083066674 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.181
+ElecMinimize: Iter: 2 F: -7.422188843324019 |grad|_K: 2.190e-05 alpha: 1.577e+00 linmin: -2.121e-06 t[s]: 37.30
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 37.41
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 37.54
+ FillingsUpdate: mu: -0.083217574 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.184
+ElecMinimize: Iter: 3 F: -7.422205687514787 |grad|_K: 1.309e-05 alpha: 1.759e+00 linmin: -1.248e-06 t[s]: 37.69
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 37.80
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 37.93
+ FillingsUpdate: mu: -0.083315989 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.19
+ElecMinimize: Iter: 4 F: -7.422212846877794 |grad|_K: 7.569e-06 alpha: 2.092e+00 linmin: 4.154e-07 t[s]: 38.08
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 38.19
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 38.32
+ FillingsUpdate: mu: -0.083249650 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.203
+ElecMinimize: Iter: 5 F: -7.422214972696532 |grad|_K: 3.758e-06 alpha: 1.860e+00 linmin: -2.769e-07 t[s]: 38.48
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 38.58
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 38.72
+ FillingsUpdate: mu: -0.083199519 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.224
+ElecMinimize: Iter: 6 F: -7.422215537260122 |grad|_K: 2.334e-06 alpha: 2.004e+00 linmin: -4.754e-07 t[s]: 38.87
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 38.98
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 39.11
+ FillingsUpdate: mu: -0.083197246 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.237
+ElecMinimize: Iter: 7 F: -7.422215821376636 |grad|_K: 2.306e-06 alpha: 2.613e+00 linmin: -1.214e-06 t[s]: 39.27
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 39.38
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 39.52
+ FillingsUpdate: mu: -0.083220441 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.244
+ElecMinimize: Iter: 8 F: -7.422216167928879 |grad|_K: 2.035e-06 alpha: 3.266e+00 linmin: -3.843e-06 t[s]: 39.67
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 39.78
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 39.91
+ FillingsUpdate: mu: -0.083205214 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.281
+ElecMinimize: Iter: 9 F: -7.422216377106087 |grad|_K: 1.468e-06 alpha: 2.532e+00 linmin: 9.968e-08 t[s]: 40.07
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 40.18
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 40.31
+ FillingsUpdate: mu: -0.083195104 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.36
+ElecMinimize: Iter: 10 F: -7.422216505658998 |grad|_K: 1.415e-06 alpha: 2.991e+00 linmin: 5.230e-07 t[s]: 40.48
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 40.59
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 40.75
+ FillingsUpdate: mu: -0.083203620 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.408
+ElecMinimize: Iter: 11 F: -7.422216713165327 |grad|_K: 2.559e-06 alpha: 5.196e+00 linmin: -1.717e-05 t[s]: 40.92
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 41.03
+ElecMinimize: Wrong curvature in test step, increasing alphaT to 1.558747e+01.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 41.15
+ FillingsUpdate: mu: -0.083208744 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.459
+ElecMinimize: Iter: 12 F: -7.422218413914143 |grad|_K: 5.460e-06 alpha: -1.033e+01 linmin: -2.157e-02 t[s]: 41.32
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 41.43
+ElecMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 41.56
+ FillingsUpdate: mu: -0.083169404 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.376
+ElecMinimize: Iter: 13 F: -7.422222098626015 |grad|_K: 7.770e-06 alpha: -2.093e+00 linmin: -3.397e-02 t[s]: 41.74
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 41.85
+ElecMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 41.97
+ FillingsUpdate: mu: -0.083033525 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.264
+ElecMinimize: Iter: 14 F: -7.422236945634428 |grad|_K: 1.304e-05 alpha: -1.563e+00 linmin: -4.385e-02 t[s]: 42.12
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 42.23
+ElecMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 42.35
+ FillingsUpdate: mu: -0.082519418 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.25
+ElecMinimize: Iter: 15 F: -7.422293614362349 |grad|_K: 2.709e-05 alpha: -1.978e+03 linmin: -1.525e-02 t[s]: 42.51
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 42.62
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 42.76
+ FillingsUpdate: mu: -0.082431508 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.314
+ElecMinimize: Iter: 16 F: -7.422302250844239 |grad|_K: 3.101e-05 alpha: 8.688e-02 linmin: -1.751e-03 t[s]: 42.95
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 43.05
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 43.19
+ FillingsUpdate: mu: -0.082428222 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.372
+ElecMinimize: Iter: 17 F: -7.422302822025081 |grad|_K: 3.339e-05 alpha: 1.746e-02 linmin: -1.800e-04 t[s]: 43.34
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 43.45
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 43.58
+ FillingsUpdate: mu: -0.082376349 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.421
+ElecMinimize: Iter: 18 F: -7.422303059604667 |grad|_K: 3.506e-05 alpha: 9.972e-03 linmin: -6.341e-06 t[s]: 43.73
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 43.84
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 43.97
+ FillingsUpdate: mu: -0.082342048 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.464
+ElecMinimize: Iter: 19 F: -7.422303264891074 |grad|_K: 3.627e-05 alpha: 8.338e-03 linmin: 7.013e-06 t[s]: 44.12
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 44.23
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 44.36
+ FillingsUpdate: mu: -0.082322785 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.504
+ElecMinimize: Iter: 20 F: -7.422303461966970 |grad|_K: 3.716e-05 alpha: 7.521e-03 linmin: 7.831e-06 t[s]: 44.52
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 44.71
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 44.85
+ FillingsUpdate: mu: -0.082307997 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.544
+ElecMinimize: Iter: 21 F: -7.422303652010221 |grad|_K: 3.784e-05 alpha: 6.910e-03 linmin: 6.874e-06 t[s]: 45.02
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 45.14
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 45.28
+ FillingsUpdate: mu: -0.082288088 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.585
+ElecMinimize: Iter: 22 F: -7.422303834970783 |grad|_K: 3.835e-05 alpha: 6.416e-03 linmin: 5.432e-06 t[s]: 45.43
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 45.54
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 45.67
+ FillingsUpdate: mu: -0.082262123 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.627
+ElecMinimize: Iter: 23 F: -7.422304010853029 |grad|_K: 3.872e-05 alpha: 6.003e-03 linmin: 3.718e-06 t[s]: 45.82
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 45.93
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 46.06
+ FillingsUpdate: mu: -0.082247206 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.671
+ElecMinimize: Iter: 24 F: -7.422304179786630 |grad|_K: 3.897e-05 alpha: 5.654e-03 linmin: 1.826e-06 t[s]: 46.21
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 46.32
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 46.45
+ FillingsUpdate: mu: -0.082229800 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.716
+ElecMinimize: Iter: 25 F: -7.422304341997812 |grad|_K: 3.911e-05 alpha: 5.357e-03 linmin: -5.892e-08 t[s]: 46.60
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 46.71
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 46.85
+ FillingsUpdate: mu: -0.082216087 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.764
+ElecMinimize: Iter: 26 F: -7.422304497760857 |grad|_K: 3.917e-05 alpha: 5.104e-03 linmin: -1.818e-06 t[s]: 47.00
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 47.10
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 47.23
+ FillingsUpdate: mu: -0.082199151 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.814
+ElecMinimize: Iter: 27 F: -7.422304647391679 |grad|_K: 3.915e-05 alpha: 4.886e-03 linmin: -3.265e-06 t[s]: 47.39
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 47.49
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 47.63
+ FillingsUpdate: mu: -0.082178882 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.866
+ElecMinimize: Iter: 28 F: -7.422304791217809 |grad|_K: 3.905e-05 alpha: 4.700e-03 linmin: -4.347e-06 t[s]: 47.78
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 47.89
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 48.02
+ FillingsUpdate: mu: -0.082166198 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.921
+ElecMinimize: Iter: 29 F: -7.422304929576393 |grad|_K: 3.890e-05 alpha: 4.541e-03 linmin: -5.077e-06 t[s]: 48.18
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 48.28
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 48.41
+ FillingsUpdate: mu: -0.082151976 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.978
+ElecMinimize: Iter: 30 F: -7.422305062810810 |grad|_K: 3.870e-05 alpha: 4.405e-03 linmin: -5.453e-06 t[s]: 48.57
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 48.68
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 48.81
+ FillingsUpdate: mu: -0.082140377 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.04
+ElecMinimize: Iter: 31 F: -7.422305191254905 |grad|_K: 3.845e-05 alpha: 4.290e-03 linmin: -5.615e-06 t[s]: 48.97
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 49.08
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 49.21
+ FillingsUpdate: mu: -0.082121982 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.1
+ElecMinimize: Iter: 32 F: -7.422305315246214 |grad|_K: 3.816e-05 alpha: 4.194e-03 linmin: -5.586e-06 t[s]: 49.36
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 49.46
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 49.60
+ FillingsUpdate: mu: -0.082108664 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.17
+ElecMinimize: Iter: 33 F: -7.422305435106976 |grad|_K: 3.784e-05 alpha: 4.115e-03 linmin: -5.465e-06 t[s]: 49.75
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 49.85
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 49.98
+ FillingsUpdate: mu: -0.082098158 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.24
+ElecMinimize: Iter: 34 F: -7.422305551159554 |grad|_K: 3.749e-05 alpha: 4.051e-03 linmin: -5.262e-06 t[s]: 50.14
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 50.24
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 50.37
+ FillingsUpdate: mu: -0.082084654 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.32
+ SubspaceRotationAdjust: resetting CG because factor has changed by 7.40003
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 50.61
+ElecMinimize: State modified externally: resetting search direction.
+ElecMinimize: Iter: 35 F: -7.422305663713249 |grad|_K: 3.765e-05 alpha: 4.001e-03
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 50.87
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.200196e-02.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 51.00
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.600588e-02.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 51.14
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.080176e-01.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 51.27
+ElecMinimize: Step increased F by 3.098575e-05, reducing alpha to 2.523096e-01.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 51.53
+ FillingsUpdate: mu: -0.082070062 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.62
+ElecMinimize: Iter: 36 F: -7.422319141495916 |grad|_K: 3.199e-05 alpha: 2.523e-01 linmin: -1.018e-02 t[s]: 51.69
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 51.80
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.569287e-01.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 51.93
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 52.06
+ FillingsUpdate: mu: -0.082044148 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.961
+ElecMinimize: Iter: 37 F: -7.422347853322147 |grad|_K: 2.727e-05 alpha: 7.433e-01 linmin: 1.828e-03 t[s]: 52.22
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 52.32
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 52.46
+ FillingsUpdate: mu: -0.082032102 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.767
+ElecMinimize: Iter: 38 F: -7.422353713465871 |grad|_K: 2.801e-05 alpha: 5.420e-01 linmin: 2.772e-05 t[s]: 52.61
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 52.72
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 52.85
+ FillingsUpdate: mu: -0.082038413 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.752
+ElecMinimize: Iter: 39 F: -7.422369152930064 |grad|_K: 3.030e-05 alpha: 9.882e-01 linmin: 5.488e-05 t[s]: 53.00
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 53.11
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 53.24
+ FillingsUpdate: mu: -0.081961333 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.965
+ElecMinimize: Iter: 40 F: -7.422386602160688 |grad|_K: 2.843e-05 alpha: 9.543e-01 linmin: 2.207e-04 t[s]: 53.40
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 53.51
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 53.64
+ FillingsUpdate: mu: -0.081939550 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 0.977
+ElecMinimize: Iter: 41 F: -7.422399468096971 |grad|_K: 2.643e-05 alpha: 8.085e-01 linmin: -8.002e-05 t[s]: 53.79
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 53.90
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 54.03
+ FillingsUpdate: mu: -0.081944643 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.23
+ElecMinimize: Iter: 42 F: -7.422411564146482 |grad|_K: 2.371e-05 alpha: 8.658e-01 linmin: -6.040e-05 t[s]: 54.19
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 54.30
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 54.43
+ FillingsUpdate: mu: -0.081967323 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.34
+ElecMinimize: Iter: 43 F: -7.422419967074870 |grad|_K: 2.021e-05 alpha: 7.494e-01 linmin: -9.383e-05 t[s]: 54.59
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 54.70
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 54.83
+ FillingsUpdate: mu: -0.081962491 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.33
+ElecMinimize: Iter: 44 F: -7.422426988275482 |grad|_K: 1.900e-05 alpha: 8.523e-01 linmin: -4.373e-04 t[s]: 54.98
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 55.09
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 55.22
+ FillingsUpdate: mu: -0.081964559 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.43
+ElecMinimize: Iter: 45 F: -7.422432982476078 |grad|_K: 1.689e-05 alpha: 8.171e-01 linmin: -2.521e-05 t[s]: 55.37
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 55.48
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 55.61
+ FillingsUpdate: mu: -0.081961578 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.69
+ElecMinimize: Iter: 46 F: -7.422438058750982 |grad|_K: 1.524e-05 alpha: 8.912e-01 linmin: 9.737e-05 t[s]: 55.77
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 55.87
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 56.00
+ FillingsUpdate: mu: -0.081956199 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.49
+ElecMinimize: Iter: 47 F: -7.422441220171007 |grad|_K: 1.263e-05 alpha: 6.822e-01 linmin: 1.309e-04 t[s]: 56.16
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 56.27
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 56.40
+ FillingsUpdate: mu: -0.081950741 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.78
+ElecMinimize: Iter: 48 F: -7.422443719104304 |grad|_K: 9.981e-06 alpha: 7.882e-01 linmin: 5.426e-06 t[s]: 56.55
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 56.66
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 56.79
+ FillingsUpdate: mu: -0.081936404 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.81
+ElecMinimize: Iter: 49 F: -7.422445002186305 |grad|_K: 7.853e-06 alpha: 6.460e-01 linmin: -1.310e-05 t[s]: 56.94
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 57.05
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 57.18
+ FillingsUpdate: mu: -0.081925537 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.72
+ElecMinimize: Iter: 50 F: -7.422445892940389 |grad|_K: 6.471e-06 alpha: 7.230e-01 linmin: -5.742e-05 t[s]: 57.34
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 57.44
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 57.58
+ FillingsUpdate: mu: -0.081928309 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.87
+ElecMinimize: Iter: 51 F: -7.422446610416098 |grad|_K: 5.846e-06 alpha: 8.547e-01 linmin: -7.462e-06 t[s]: 57.73
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 57.84
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 57.98
+ FillingsUpdate: mu: -0.081938544 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.79
+ElecMinimize: Iter: 52 F: -7.422447061950410 |grad|_K: 4.725e-06 alpha: 6.614e-01 linmin: 7.592e-06 t[s]: 58.13
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 58.24
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 58.37
+ FillingsUpdate: mu: -0.081952609 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.81
+ElecMinimize: Iter: 53 F: -7.422447451219775 |grad|_K: 4.597e-06 alpha: 8.747e-01 linmin: 1.478e-05 t[s]: 58.53
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 58.63
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 58.76
+ FillingsUpdate: mu: -0.081967567 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.81
+ElecMinimize: Iter: 54 F: -7.422447841006623 |grad|_K: 4.997e-06 alpha: 9.265e-01 linmin: 5.619e-05 t[s]: 58.91
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 59.03
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 59.17
+ FillingsUpdate: mu: -0.081969854 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.8
+ElecMinimize: Iter: 55 F: -7.422448263872970 |grad|_K: 4.790e-06 alpha: 8.500e-01 linmin: -2.337e-06 t[s]: 59.32
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 59.43
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 59.56
+ FillingsUpdate: mu: -0.081960059 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.97
+ElecMinimize: Iter: 56 F: -7.422448663322604 |grad|_K: 4.255e-06 alpha: 8.724e-01 linmin: -8.771e-06 t[s]: 59.72
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 59.83
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 59.98
+ FillingsUpdate: mu: -0.081948991 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.79
+ElecMinimize: Iter: 57 F: -7.422448912603814 |grad|_K: 3.736e-06 alpha: 6.901e-01 linmin: -4.097e-06 t[s]: 60.13
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 60.25
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 60.39
+ FillingsUpdate: mu: -0.081941589 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.8
+ElecMinimize: Iter: 58 F: -7.422449145783161 |grad|_K: 3.550e-06 alpha: 8.372e-01 linmin: 4.618e-06 t[s]: 60.54
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 60.65
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 60.79
+ FillingsUpdate: mu: -0.081939206 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.9
+ElecMinimize: Iter: 59 F: -7.422449396164664 |grad|_K: 3.591e-06 alpha: 9.964e-01 linmin: 1.029e-05 t[s]: 60.95
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 61.06
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 61.19
+ FillingsUpdate: mu: -0.081941552 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.75
+ElecMinimize: Iter: 60 F: -7.422449603643543 |grad|_K: 3.363e-06 alpha: 8.067e-01 linmin: -9.451e-07 t[s]: 61.35
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 61.46
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 61.60
+ FillingsUpdate: mu: -0.081944629 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.88
+ElecMinimize: Iter: 61 F: -7.422449771733779 |grad|_K: 2.559e-06 alpha: 7.450e-01 linmin: -1.111e-05 t[s]: 61.75
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 61.86
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 62.00
+ FillingsUpdate: mu: -0.081950634 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.86
+ElecMinimize: Iter: 62 F: -7.422449865572990 |grad|_K: 1.931e-06 alpha: 7.182e-01 linmin: -2.344e-06 t[s]: 62.16
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 62.35
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 62.53
+ FillingsUpdate: mu: -0.081953537 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.7
+ElecMinimize: Iter: 63 F: -7.422449915700223 |grad|_K: 1.518e-06 alpha: 6.734e-01 linmin: 6.293e-07 t[s]: 62.75
+ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters).
+Setting wave functions to eigenvectors of Hamiltonian
+Converging empty states (this may take a while): |deigs|: 5.131e-06
+
+Computing DFT-D3 correction:
+# coordination-number Si 2.835 2.835
+# diagonal-C6 Si 220.85 220.85
+EvdW_6 = -0.005219
+EvdW_8 = -0.006765
+LatticeMinimize: Wolfe criterion not satisfied: alpha: 15 (E-E0)/|gdotd0|: -22.371 gdotd/gdotd0: 1.06654 (taking cubic step)
+
+Backing off lattice step because strain tensor has become enormous:
+[ 0.244797 -1.17971e-05 -2.43989e-05 ]
+[ -1.17971e-05 0.244801 -1.01785e-05 ]
+[ -2.43989e-05 -1.01785e-05 0.244771 ]
+If such large strain is expected, restart calculation with these lattice vectors to prevent Pulay errors:
+R =
+[ 7.87761 2.62574 -0.000178295 ]
+[ -0.000111848 7.42713 -7.43799e-05 ]
+[ 4.54794 4.54798 9.09619 ]
+unit cell volume = 532.211
+
+LatticeMinimize: Undoing step.
+
+Computing DFT-D3 correction:
+# coordination-number Si 4.138 4.138
+# diagonal-C6 Si 150.04 150.04
+EvdW_6 = -0.005426
+EvdW_8 = -0.006220
+
+-------- Electronic minimization -----------
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 64.04
+ FillingsUpdate: mu: +0.118219913 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ]
+ElecMinimize: Iter: 0 F: -6.954268612738916 |grad|_K: 3.032e-03 alpha: 1.000e+00
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 64.31
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 64.44
+ FillingsUpdate: mu: -0.040262191 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00034 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.7
+ElecMinimize: Iter: 1 F: -7.144824892877014 |grad|_K: 1.985e-03 alpha: 1.601e+00 linmin: 1.123e-02 t[s]: 64.59
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 64.71
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 64.85
+ FillingsUpdate: mu: -0.039463769 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00018 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.7
+ElecMinimize: Iter: 2 F: -7.164741619890085 |grad|_K: 1.665e-03 alpha: 3.128e-01 linmin: -1.870e-03 t[s]: 65.00
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 65.11
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 65.25
+ElecMinimize: Step increased F by 2.077775e-01, reducing alpha to 7.199651e-02.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 65.52
+ FillingsUpdate: mu: -0.037616997 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00014 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.7
+ElecMinimize: Iter: 3 F: -7.175039422221246 |grad|_K: 1.506e-03 alpha: 7.200e-02 linmin: -3.577e-03 t[s]: 65.68
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 65.79
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.159895e-01.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 65.93
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 66.07
+ElecMinimize: Step increased F by 2.210986e-01, reducing alpha to 4.538067e-02.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 66.33
+ FillingsUpdate: mu: -0.035607475 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00012 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.7
+ElecMinimize: Iter: 4 F: -7.183729703174955 |grad|_K: 1.360e-03 alpha: 4.538e-02 linmin: -4.478e-03 t[s]: 66.48
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 66.61
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.361420e-01.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 66.81
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 66.98
+ElecMinimize: Step increased F by 2.317199e-01, reducing alpha to 3.399823e-02.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 67.25
+ FillingsUpdate: mu: -0.033676138 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.7
+ElecMinimize: Iter: 5 F: -7.190895587772815 |grad|_K: 1.228e-03 alpha: 3.400e-02 linmin: -5.223e-03 t[s]: 67.41
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 67.53
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.019947e-01.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 67.68
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 67.82
+ElecMinimize: Step increased F by 2.306283e-01, reducing alpha to 2.773200e-02.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 68.09
+ FillingsUpdate: mu: -0.031790333 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.7
+ElecMinimize: Iter: 6 F: -7.196768363560500 |grad|_K: 1.108e-03 alpha: 2.773e-02 linmin: -5.960e-03 t[s]: 68.24
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 68.34
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.319601e-02.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 68.48
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 68.62
+ElecMinimize: Step increased F by 2.236711e-01, reducing alpha to 2.379264e-02.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 68.89
+ FillingsUpdate: mu: -0.030039016 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.7
+ElecMinimize: Iter: 7 F: -7.201571875349961 |grad|_K: 1.001e-03 alpha: 2.379e-02 linmin: -6.761e-03 t[s]: 69.04
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 69.15
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.137792e-02.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 69.29
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 69.42
+ElecMinimize: Step increased F by 4.812337e-02, reducing alpha to 2.110432e-02.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 69.68
+ FillingsUpdate: mu: -0.028399952 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.7
+ElecMinimize: Iter: 8 F: -7.205498586628252 |grad|_K: 9.035e-04 alpha: 2.110e-02 linmin: -7.687e-03 t[s]: 69.83
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 69.94
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.331295e-02.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 70.07
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.899388e-01.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 70.21
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 70.34
+ FillingsUpdate: mu: -0.025361473 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.7
+ElecMinimize: Iter: 9 F: -7.211426767203036 |grad|_K: 7.342e-04 alpha: 3.724e-02 linmin: -8.704e-03 t[s]: 70.49
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 70.62
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.117214e-01.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 70.76
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 70.90
+ElecMinimize: Step increased F by 5.774276e-02, reducing alpha to 1.927817e-02.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 71.15
+ FillingsUpdate: mu: -0.024066961 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.7
+ElecMinimize: Iter: 10 F: -7.213538936119692 |grad|_K: 6.642e-04 alpha: 1.928e-02 linmin: -1.074e-02 t[s]: 71.31
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 71.42
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.783452e-02.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 71.55
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.735036e-01.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 71.68
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 71.83
+ FillingsUpdate: mu: -0.022720618 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.7
+ElecMinimize: Iter: 11 F: -7.215474832479623 |grad|_K: 5.935e-04 alpha: 1.999e-02 linmin: -1.363e-02 t[s]: 71.98
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 72.09
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.998429e-02.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 72.23
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 72.36
+ElecMinimize: Step increased F by 6.243475e-04, reducing alpha to 1.691595e-02.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 72.61
+ FillingsUpdate: mu: -0.021598536 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.7
+ElecMinimize: Iter: 12 F: -7.216869174103066 |grad|_K: 5.373e-04 alpha: 1.692e-02 linmin: -1.845e-02 t[s]: 72.76
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 72.87
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.074784e-02.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 73.01
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.522435e-01.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 73.14
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 73.30
+ FillingsUpdate: mu: -0.011087480 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 1.49
+ElecMinimize: Iter: 13 F: -7.222872651602239 |grad|_K: 2.699e-04 alpha: 1.595e-01 linmin: 3.458e-03 t[s]: 73.46
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 73.57
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 73.72
+ FillingsUpdate: mu: -0.008840012 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.13
+ElecMinimize: Iter: 14 F: -7.222918475412180 |grad|_K: 2.223e-04 alpha: 5.438e-02 linmin: 1.237e-04 t[s]: 73.87
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 73.98
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 74.11
+ FillingsUpdate: mu: -0.009323448 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.17
+ElecMinimize: Iter: 15 F: -7.222979405154797 |grad|_K: 1.872e-04 alpha: 6.086e-02 linmin: -3.799e-04 t[s]: 74.27
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 74.39
+ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.825914e-01.
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 74.52
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 74.65
+ FillingsUpdate: mu: -0.007805535 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00016 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.17
+ElecMinimize: Iter: 16 F: -7.223177678752400 |grad|_K: 1.787e-04 alpha: 2.304e-01 linmin: -5.354e-05 t[s]: 74.80
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 74.91
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 75.05
+ FillingsUpdate: mu: -0.006596480 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00022 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.17
+ElecMinimize: Iter: 17 F: -7.223333373472864 |grad|_K: 1.755e-04 alpha: 2.305e-01 linmin: 5.364e-09 t[s]: 75.20
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 75.31
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 75.44
+ FillingsUpdate: mu: -0.006490491 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00027 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.17
+ElecMinimize: Iter: 18 F: -7.223470428675428 |grad|_K: 1.763e-04 alpha: 2.230e-01 linmin: 4.634e-09 t[s]: 75.58
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 75.69
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 75.82
+ FillingsUpdate: mu: -0.007275275 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00027 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.17
+ElecMinimize: Iter: 19 F: -7.223610859829354 |grad|_K: 1.789e-04 alpha: 2.266e-01 linmin: -3.467e-07 t[s]: 75.98
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 76.10
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 76.23
+ FillingsUpdate: mu: -0.008780742 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00023 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.17
+ElecMinimize: Iter: 20 F: -7.223754222992666 |grad|_K: 1.780e-04 alpha: 2.244e-01 linmin: -1.586e-07 t[s]: 76.38
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 76.50
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 76.64
+ FillingsUpdate: mu: -0.010624586 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00017 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.17
+ElecMinimize: Iter: 21 F: -7.223889566040055 |grad|_K: 1.674e-04 alpha: 2.142e-01 linmin: -5.145e-08 t[s]: 76.80
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 76.92
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 77.07
+ FillingsUpdate: mu: -0.012260504 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.17
+ElecMinimize: Iter: 22 F: -7.224002204835204 |grad|_K: 1.480e-04 alpha: 2.014e-01 linmin: 1.443e-06 t[s]: 77.23
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 77.33
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 77.46
+ FillingsUpdate: mu: -0.013320902 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 23 F: -7.224086492540878 |grad|_K: 1.262e-04 alpha: 1.930e-01 linmin: -2.032e-07 t[s]: 77.61
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 77.72
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 77.86
+ FillingsUpdate: mu: -0.013778375 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 24 F: -7.224147116464928 |grad|_K: 1.076e-04 alpha: 1.906e-01 linmin: -4.482e-06 t[s]: 78.01
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 78.13
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 78.27
+ FillingsUpdate: mu: -0.013785692 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 25 F: -7.224192526091223 |grad|_K: 9.398e-05 alpha: 1.963e-01 linmin: -5.139e-08 t[s]: 78.42
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 78.53
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 78.66
+ FillingsUpdate: mu: -0.013461064 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 26 F: -7.224227995504596 |grad|_K: 8.433e-05 alpha: 2.013e-01 linmin: 4.928e-09 t[s]: 78.81
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 78.93
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 79.07
+ FillingsUpdate: mu: -0.012937992 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 27 F: -7.224257014440338 |grad|_K: 7.674e-05 alpha: 2.045e-01 linmin: 1.715e-08 t[s]: 79.22
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 79.33
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 79.46
+ FillingsUpdate: mu: -0.012325823 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 28 F: -7.224281166639472 |grad|_K: 7.023e-05 alpha: 2.055e-01 linmin: 6.543e-09 t[s]: 79.61
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 79.73
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 79.87
+ FillingsUpdate: mu: -0.011748586 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 29 F: -7.224301540981216 |grad|_K: 6.503e-05 alpha: 2.070e-01 linmin: -4.826e-09 t[s]: 80.02
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 80.12
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 80.26
+ FillingsUpdate: mu: -0.011319465 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00011 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 30 F: -7.224319374983164 |grad|_K: 6.179e-05 alpha: 2.114e-01 linmin: 3.132e-09 t[s]: 80.40
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 80.51
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 80.65
+ FillingsUpdate: mu: -0.011004166 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00011 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 31 F: -7.224336016618968 |grad|_K: 6.075e-05 alpha: 2.184e-01 linmin: 2.599e-08 t[s]: 80.80
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 80.91
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 81.05
+ FillingsUpdate: mu: -0.010860599 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 32 F: -7.224352574260242 |grad|_K: 6.121e-05 alpha: 2.248e-01 linmin: 8.365e-08 t[s]: 81.25
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 81.39
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 81.55
+ FillingsUpdate: mu: -0.010906930 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 33 F: -7.224369503315697 |grad|_K: 6.168e-05 alpha: 2.264e-01 linmin: -1.375e-08 t[s]: 81.72
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 81.83
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 82.00
+ FillingsUpdate: mu: -0.011069762 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 34 F: -7.224386361988347 |grad|_K: 6.064e-05 alpha: 2.221e-01 linmin: -2.304e-08 t[s]: 82.16
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 82.27
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 82.43
+ FillingsUpdate: mu: -0.011338812 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 35 F: -7.224402108860978 |grad|_K: 5.753e-05 alpha: 2.146e-01 linmin: -1.531e-08 t[s]: 82.60
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 82.71
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 82.85
+ FillingsUpdate: mu: -0.011603665 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 36 F: -7.224415858831708 |grad|_K: 5.304e-05 alpha: 2.082e-01 linmin: -3.461e-08 t[s]: 83.01
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 83.12
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 83.26
+ FillingsUpdate: mu: -0.011789719 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 37 F: -7.224427354217640 |grad|_K: 4.820e-05 alpha: 2.048e-01 linmin: -1.042e-08 t[s]: 83.41
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 83.52
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 83.68
+ FillingsUpdate: mu: -0.011911450 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 38 F: -7.224436789292001 |grad|_K: 4.353e-05 alpha: 2.035e-01 linmin: 1.555e-08 t[s]: 83.83
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 83.94
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 84.08
+ FillingsUpdate: mu: -0.011945687 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 39 F: -7.224444426707251 |grad|_K: 3.891e-05 alpha: 2.020e-01 linmin: 1.203e-08 t[s]: 84.24
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 84.36
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 84.50
+ FillingsUpdate: mu: -0.011898153 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 40 F: -7.224450430878970 |grad|_K: 3.412e-05 alpha: 1.988e-01 linmin: -2.143e-09 t[s]: 84.65
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 84.77
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 84.91
+ FillingsUpdate: mu: -0.011835529 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00011 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 41 F: -7.224454957382194 |grad|_K: 2.936e-05 alpha: 1.949e-01 linmin: -5.390e-08 t[s]: 85.06
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 85.18
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 85.31
+ FillingsUpdate: mu: -0.011753891 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00011 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 42 F: -7.224458286423736 |grad|_K: 2.526e-05 alpha: 1.936e-01 linmin: -1.776e-08 t[s]: 85.46
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 85.58
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 85.72
+ FillingsUpdate: mu: -0.011694255 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00011 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 43 F: -7.224460803917118 |grad|_K: 2.244e-05 alpha: 1.977e-01 linmin: -1.346e-09 t[s]: 85.88
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 86.02
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 86.16
+ FillingsUpdate: mu: -0.011637295 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 44 F: -7.224462893972095 |grad|_K: 2.113e-05 alpha: 2.081e-01 linmin: -3.552e-09 t[s]: 86.33
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 86.45
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 86.60
+ FillingsUpdate: mu: -0.011588457 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 45 F: -7.224464867511027 |grad|_K: 2.113e-05 alpha: 2.216e-01 linmin: -1.175e-08 t[s]: 86.75
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 86.85
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 86.99
+ FillingsUpdate: mu: -0.011570587 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 46 F: -7.224466928237947 |grad|_K: 2.184e-05 alpha: 2.313e-01 linmin: 3.983e-09 t[s]: 87.14
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 87.25
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 87.38
+ FillingsUpdate: mu: -0.011586666 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 47 F: -7.224469131541988 |grad|_K: 2.238e-05 alpha: 2.316e-01 linmin: 1.436e-09 t[s]: 87.55
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 87.66
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 87.79
+ FillingsUpdate: mu: -0.011618874 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 48 F: -7.224471372805490 |grad|_K: 2.214e-05 alpha: 2.242e-01 linmin: 2.827e-09 t[s]: 87.96
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 88.09
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 88.24
+ FillingsUpdate: mu: -0.011630696 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 49 F: -7.224473484391578 |grad|_K: 2.114e-05 alpha: 2.159e-01 linmin: 1.248e-08 t[s]: 88.40
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 88.51
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 88.65
+ FillingsUpdate: mu: -0.011674010 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 50 F: -7.224475365572806 |grad|_K: 1.980e-05 alpha: 2.110e-01 linmin: -2.026e-09 t[s]: 88.80
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 88.91
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 89.07
+ FillingsUpdate: mu: -0.011714048 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 51 F: -7.224476999539474 |grad|_K: 1.836e-05 alpha: 2.090e-01 linmin: -9.203e-10 t[s]: 89.23
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 89.34
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 89.48
+ FillingsUpdate: mu: -0.011759278 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 52 F: -7.224478386767107 |grad|_K: 1.673e-05 alpha: 2.063e-01 linmin: -6.122e-09 t[s]: 89.65
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 89.75
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 89.90
+ FillingsUpdate: mu: -0.011762710 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 53 F: -7.224479506637288 |grad|_K: 1.474e-05 alpha: 2.005e-01 linmin: -6.004e-09 t[s]: 90.08
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 90.21
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 90.41
+ FillingsUpdate: mu: -0.011773177 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 54 F: -7.224480345313231 |grad|_K: 1.252e-05 alpha: 1.934e-01 linmin: -2.140e-08 t[s]: 90.56
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 90.66
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 90.80
+ FillingsUpdate: mu: -0.011772372 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 55 F: -7.224480935930204 |grad|_K: 1.045e-05 alpha: 1.889e-01 linmin: -1.738e-09 t[s]: 90.97
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 91.08
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 91.22
+ FillingsUpdate: mu: -0.011783252 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 56 F: -7.224481350251414 |grad|_K: 8.882e-06 alpha: 1.903e-01 linmin: -8.987e-11 t[s]: 91.37
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 91.48
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 91.61
+ FillingsUpdate: mu: -0.011782920 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 57 F: -7.224481662814035 |grad|_K: 7.963e-06 alpha: 1.986e-01 linmin: 2.830e-10 t[s]: 91.76
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 91.86
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 92.00
+ FillingsUpdate: mu: -0.011763580 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 58 F: -7.224481930720349 |grad|_K: 7.634e-06 alpha: 2.118e-01 linmin: -9.809e-10 t[s]: 92.15
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 92.25
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 92.38
+ FillingsUpdate: mu: -0.011741132 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 59 F: -7.224482192023443 |grad|_K: 7.722e-06 alpha: 2.247e-01 linmin: -3.030e-09 t[s]: 92.53
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 92.64
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 92.77
+ FillingsUpdate: mu: -0.011755951 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 60 F: -7.224482467960503 |grad|_K: 7.990e-06 alpha: 2.319e-01 linmin: 4.739e-10 t[s]: 92.92
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 93.03
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 93.17
+ FillingsUpdate: mu: -0.011714856 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 61 F: -7.224482762672161 |grad|_K: 8.193e-06 alpha: 2.314e-01 linmin: 1.684e-09 t[s]: 93.32
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 93.45
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 93.60
+ FillingsUpdate: mu: -0.011705827 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 62 F: -7.224483064397601 |grad|_K: 8.154e-06 alpha: 2.253e-01 linmin: 8.887e-10 t[s]: 93.76
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 93.87
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 94.00
+ FillingsUpdate: mu: -0.011699490 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.18
+ElecMinimize: Iter: 63 F: -7.224483352637332 |grad|_K: 7.819e-06 alpha: 2.173e-01 linmin: 7.140e-09 t[s]: 94.16
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 94.33
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 94.47
+ FillingsUpdate: mu: -0.011678124 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.19
+ElecMinimize: Iter: 64 F: -7.224483608234630 |grad|_K: 7.231e-06 alpha: 2.096e-01 linmin: 3.395e-10 t[s]: 94.62
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 94.74
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 94.88
+ FillingsUpdate: mu: -0.011679427 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.19
+ElecMinimize: Iter: 65 F: -7.224483820324497 |grad|_K: 6.493e-06 alpha: 2.033e-01 linmin: 5.231e-10 t[s]: 95.03
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 95.15
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 95.29
+ FillingsUpdate: mu: -0.011682470 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.19
+ElecMinimize: Iter: 66 F: -7.224483987854757 |grad|_K: 5.723e-06 alpha: 1.992e-01 linmin: 1.634e-09 t[s]: 95.44
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 95.54
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 95.68
+ FillingsUpdate: mu: -0.011697855 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.19
+ElecMinimize: Iter: 67 F: -7.224484116887568 |grad|_K: 5.015e-06 alpha: 1.975e-01 linmin: -7.233e-09 t[s]: 95.83
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 95.94
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 96.07
+ FillingsUpdate: mu: -0.011695175 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.19
+ElecMinimize: Iter: 68 F: -7.224484216278630 |grad|_K: 4.420e-06 alpha: 1.980e-01 linmin: -2.089e-09 t[s]: 96.22
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 96.33
+ Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 96.50
+ FillingsUpdate: mu: -0.011709313 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ]
+ SubspaceRotationAdjust: set factor to 2.19
+ElecMinimize: Iter: 69 F: -7.224484294330543 |grad|_K: 3.946e-06 alpha: 2.002e-01 linmin: 4.034e-10 t[s]: 96.65
+ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters).
+Setting wave functions to eigenvectors of Hamiltonian
+Converging empty states (this may take a while): |deigs|: 5.466e-07
+
+Computing DFT-D3 correction:
+# coordination-number Si 4.138 4.138
+# diagonal-C6 Si 150.04 150.04
+EvdW_6 = -0.005426
+EvdW_8 = -0.006220
+LatticeMinimize: Step failed along negative gradient direction.
+LatticeMinimize: Probably at roundoff error limit. (Stopping)
+
+Dumping 'jdftx.fillings' ... done
+Dumping 'jdftx.wfns' ... done
+Dumping 'jdftx.fluidState' ... done
+Dumping 'jdftx.ionpos' ... done
+Dumping 'jdftx.lattice' ... done
+Dumping 'jdftx.d_tot' ... done
+Dumping 'jdftx.eigenvals' ... done
+End date and time: Wed Sep 25 17:55:46 2024 (Duration: 0-0:01:37.47)
+Done!
diff --git a/tests/test_data/jdftx/sp_test/inputs/init.in b/tests/test_data/jdftx/sp_test/inputs/init.in
new file mode 100644
index 0000000000..91d90e16c0
--- /dev/null
+++ b/tests/test_data/jdftx/sp_test/inputs/init.in
@@ -0,0 +1,33 @@
+latt-move-scale 0.0 0.0 0.0
+lattice \
+ 6.328500573514 2.109500191171 0.000000000000 \
+ 0.000000000000 5.966567560367 0.000000000000 \
+ 3.653761509685 3.653761509685 7.307523019371
+ion Si 0.250000000000 0.250000000000 0.250000000000 1
+ion Si 0.000000000000 0.000000000000 0.000000000000 1
+core-overlap-check none
+ion-species GBRV_v1.5/$ID_pbe_v1.uspp
+kpoint-folding 7 7 7
+symmetries none
+elec-n-bands 14
+coords-type Lattice
+initial-magnetic-moments Si 0 0
+
+elec-ex-corr gga
+van-der-waals D3
+elec-cutoff 20.0 100.0
+elec-smearing Fermi 0.001
+spintype z-spin
+elec-initial-magnetization 5 no
+converge-empty-states yes
+coulomb-interaction Periodic
+
+lattice-minimize \
+ nIterations 0
+electronic-minimize \
+ nIterations 100 \
+ energyDiffThreshold 1e-07
+
+dump-name jdftx.$VAR
+band-projection-params yes no
+dump End Dtot State BandEigs BandProjections BoundCharge DOS Ecomponents EigStats ElecDensity Forces KEdensity VfluidTot
diff --git a/tests/test_data/jdftx/sp_test/outputs/jdftx.out b/tests/test_data/jdftx/sp_test/outputs/jdftx.out
new file mode 100644
index 0000000000..85c47d96cc
--- /dev/null
+++ b/tests/test_data/jdftx/sp_test/outputs/jdftx.out
@@ -0,0 +1,322 @@
+
+*************** JDFTx 1.7.0 ***************
+
+Start date and time: Wed Sep 11 15:33:52 2024
+Executable jdftx with command-line: -i input-tutorial.in -o jdftx.out
+Running on hosts (process indices): 6dd72344048b (0)
+Divided in process groups (process indices): 0 (0)
+Resource initialization completed at t[s]: 0.00
+Run totals: 1 processes, 10 threads, 0 GPUs
+
+
+Input parsed successfully to the following command list (including defaults):
+
+basis kpoint-dependent
+coords-type Cartesian
+core-overlap-check vector
+coulomb-interaction Periodic
+davidson-band-ratio 1.1
+dump End ElecDensity Ecomponents
+dump-name water.$VAR
+elec-cutoff 20 100
+elec-eigen-algo Davidson
+elec-ex-corr gga-PBE
+electronic-minimize \
+ dirUpdateScheme FletcherReeves \
+ linminMethod DirUpdateRecommended \
+ nIterations 100 \
+ history 15 \
+ knormThreshold 0 \
+ maxThreshold no \
+ energyDiffThreshold 1e-08 \
+ nEnergyDiff 2 \
+ alphaTstart 1 \
+ alphaTmin 1e-10 \
+ updateTestStepSize yes \
+ alphaTreduceFactor 0.1 \
+ alphaTincreaseFactor 3 \
+ nAlphaAdjustMax 3 \
+ wolfeEnergy 0.0001 \
+ wolfeGradient 0.9 \
+ fdTest no
+exchange-regularization WignerSeitzTruncated
+fluid None
+fluid-ex-corr lda-TF lda-PZ
+fluid-gummel-loop 10 1.000000e-05
+fluid-minimize \
+ dirUpdateScheme PolakRibiere \
+ linminMethod DirUpdateRecommended \
+ nIterations 100 \
+ history 15 \
+ knormThreshold 0 \
+ maxThreshold no \
+ energyDiffThreshold 0 \
+ nEnergyDiff 2 \
+ alphaTstart 1 \
+ alphaTmin 1e-10 \
+ updateTestStepSize yes \
+ alphaTreduceFactor 0.1 \
+ alphaTincreaseFactor 3 \
+ nAlphaAdjustMax 3 \
+ wolfeEnergy 0.0001 \
+ wolfeGradient 0.9 \
+ fdTest no
+fluid-solvent H2O 55.338 ScalarEOS \
+ epsBulk 78.4 \
+ pMol 0.92466 \
+ epsInf 1.77 \
+ Pvap 1.06736e-10 \
+ sigmaBulk 4.62e-05 \
+ Rvdw 2.61727 \
+ Res 1.42 \
+ tauNuc 343133 \
+ poleEl 15 7 1
+forces-output-coords Positions
+ion H 0.000000000000000 1.130000000000000 1.450000000000000 1
+ion H 0.000000000000000 1.130000000000000 -1.450000000000000 1
+ion O 0.000000000000000 0.000000000000000 0.000000000000000 0
+ion-species GBRV/h_pbe.uspp
+ion-species GBRV/o_pbe.uspp
+ion-width 0
+ionic-minimize \
+ dirUpdateScheme L-BFGS \
+ linminMethod DirUpdateRecommended \
+ nIterations 0 \
+ history 15 \
+ knormThreshold 0.0001 \
+ maxThreshold no \
+ energyDiffThreshold 1e-06 \
+ nEnergyDiff 2 \
+ alphaTstart 1 \
+ alphaTmin 1e-10 \
+ updateTestStepSize yes \
+ alphaTreduceFactor 0.1 \
+ alphaTincreaseFactor 3 \
+ nAlphaAdjustMax 3 \
+ wolfeEnergy 0.0001 \
+ wolfeGradient 0.9 \
+ fdTest no
+kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000
+kpoint-folding 1 1 1
+latt-move-scale 1 1 1
+latt-scale 1 1 1
+lattice \
+ 10.000000000000000 0.000000000000000 0.000000000000000 \
+ 0.000000000000000 10.000000000000000 0.000000000000000 \
+ 0.000000000000000 0.000000000000000 10.000000000000000
+lattice-minimize \
+ dirUpdateScheme L-BFGS \
+ linminMethod DirUpdateRecommended \
+ nIterations 0 \
+ history 15 \
+ knormThreshold 0 \
+ maxThreshold no \
+ energyDiffThreshold 1e-06 \
+ nEnergyDiff 2 \
+ alphaTstart 1 \
+ alphaTmin 1e-10 \
+ updateTestStepSize yes \
+ alphaTreduceFactor 0.1 \
+ alphaTincreaseFactor 3 \
+ nAlphaAdjustMax 3 \
+ wolfeEnergy 0.0001 \
+ wolfeGradient 0.9 \
+ fdTest no
+lcao-params -1 1e-06 0.001
+pcm-variant GLSSA13
+perturb-minimize \
+ nIterations 0 \
+ algorithm MINRES \
+ residualTol 0.0001 \
+ residualDiffThreshold 0.0001 \
+ CGBypass no \
+ recomputeResidual no
+spintype no-spin
+subspace-rotation-factor 1 yes
+symmetries automatic
+symmetry-threshold 0.0001
+
+
+
+---------- Setting up symmetries ----------
+
+Found 48 point-group symmetries of the bravais lattice
+Found 4 space-group symmetries with basis
+Applied RMS atom displacement 0 bohrs to make symmetries exact.
+
+---------- Initializing the Grid ----------
+R =
+[ 10 0 0 ]
+[ 0 10 0 ]
+[ 0 0 10 ]
+unit cell volume = 1000
+G =
+[ 0.628319 0 0 ]
+[ 0 0.628319 0 ]
+[ 0 0 0.628319 ]
+Minimum fftbox size, Smin = [ 48 48 48 ]
+Chosen fftbox size, S = [ 48 48 48 ]
+
+---------- Initializing tighter grid for wavefunction operations ----------
+R =
+[ 10 0 0 ]
+[ 0 10 0 ]
+[ 0 0 10 ]
+unit cell volume = 1000
+G =
+[ 0.628319 0 0 ]
+[ 0 0.628319 0 ]
+[ 0 0 0.628319 ]
+Minimum fftbox size, Smin = [ 44 44 44 ]
+Chosen fftbox size, S = [ 48 48 48 ]
+Disabling tighter grid as its sample count matches original.
+
+---------- Exchange Correlation functional ----------
+Initalized PBE GGA exchange.
+Initalized PBE GGA correlation.
+
+---------- Setting up pseudopotentials ----------
+Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0
+
+Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/h_pbe.uspp':
+ Title: H. Created by USPP 7.3.6 on 2-4-15
+ Reference state energy: -0.458849. 1 valence electrons in orbitals:
+ |100> occupation: 1 eigenvalue: -0.238595
+ lMax: 0 lLocal: 1 QijEcut: 6
+ 2 projectors sampled on a log grid with 395 points:
+ l: 0 eig: -0.238595 rCut: 1.2
+ l: 0 eig: 1.000000 rCut: 1.2
+ Transforming local potential to a uniform radial grid of dG=0.02 with 1311 points.
+ Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points.
+ Transforming density augmentations to a uniform radial grid of dG=0.02 with 1311 points.
+ Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points.
+ Core radius for overlap checks: 1.20 bohrs.
+
+Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/o_pbe.uspp':
+ Title: O. Created by USPP 7.3.6 on 3-2-2014
+ Reference state energy: -15.894388. 6 valence electrons in orbitals:
+ |200> occupation: 2 eigenvalue: -0.878823
+ |210> occupation: 4 eigenvalue: -0.332131
+ lMax: 2 lLocal: 2 QijEcut: 6
+ 5 projectors sampled on a log grid with 511 points:
+ l: 0 eig: -0.878823 rCut: 1.25
+ l: 0 eig: 0.000000 rCut: 1.25
+ l: 1 eig: -0.332132 rCut: 1.25
+ l: 1 eig: 0.000000 rCut: 1.25
+ l: 2 eig: 1.000000 rCut: 1.25
+ Partial core density with radius 0.7
+ Transforming core density to a uniform radial grid of dG=0.02 with 1311 points.
+ Transforming local potential to a uniform radial grid of dG=0.02 with 1311 points.
+ Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points.
+ Transforming density augmentations to a uniform radial grid of dG=0.02 with 1311 points.
+ Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points.
+ Core radius for overlap checks: 1.25 bohrs.
+
+Initialized 2 species with 3 total atoms.
+
+Folded 1 k-points by 1x1x1 to 1 k-points.
+
+---------- Setting up k-points, bands, fillings ----------
+No reducable k-points.
+Computing the number of bands and number of electrons
+Calculating initial fillings.
+nElectrons: 8.000000 nBands: 4 nStates: 1
+
+----- Setting up reduced wavefunction bases (one per k-point) -----
+average nbasis = 4337.000 , ideal nbasis = 4272.076
+
+---------- Setting up ewald sum ----------
+Optimum gaussian width for ewald sums = 3.321925 bohr.
+Real space sum over 1331 unit cells with max indices [ 5 5 5 ]
+Reciprocal space sum over 2197 terms with max indices [ 6 6 6 ]
+
+---------- Allocating electronic variables ----------
+Initializing wave functions: linear combination of atomic orbitals
+H pseudo-atom occupations: s ( 1 )
+O pseudo-atom occupations: s ( 2 ) p ( 4 )
+ FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000
+LCAOMinimize: Iter: 0 Etot: -17.0453992811179234 |grad|_K: 7.349e-02 alpha: 1.000e+00
+ FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000
+LCAOMinimize: Iter: 1 Etot: -17.1171501354990561 |grad|_K: 7.728e-03 alpha: 4.574e-01 linmin: -5.081e-01 cgtest: 8.268e-01 t[s]: 0.73
+LCAOMinimize: Encountered beta<0, resetting CG.
+ FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000
+LCAOMinimize: Iter: 2 Etot: -17.1179455877230602 |grad|_K: 1.844e-03 alpha: 5.466e-01 linmin: 4.056e-02 cgtest: -1.257e-01 t[s]: 0.93
+ FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000
+LCAOMinimize: Iter: 3 Etot: -17.1180074522768066 |grad|_K: 3.477e-04 alpha: 7.686e-01 linmin: -2.238e-03 cgtest: 3.810e-01 t[s]: 1.14
+LCAOMinimize: Encountered beta<0, resetting CG.
+LCAOMinimize: None of the convergence criteria satisfied after 3 iterations.
+
+
+---- Citations for features of the code used in this run ----
+
+ Software package:
+ R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017)
+
+ gga-PBE exchange-correlation functional:
+ J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
+
+ Pseudopotentials:
+ KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014)
+
+ Total energy minimization:
+ T.A. Arias, M.C. Payne and J.D. Joannopoulos, Phys. Rev. Lett. 69, 1077 (1992)
+
+This list may not be complete. Please suggest additional citations or
+report any other bugs at https://github.com/shankar1729/jdftx/issues
+
+Initialization completed successfully at t[s]: 1.15
+
+
+-------- Electronic minimization -----------
+ElecMinimize: Iter: 0 Etot: -17.118007452276803 |grad|_K: 3.461e-03 alpha: 1.000e+00
+ElecMinimize: Iter: 1 Etot: -17.239976035978831 |grad|_K: 1.196e-03 alpha: 5.838e-01 linmin: -1.667e-02 t[s]: 1.53
+ElecMinimize: Iter: 2 Etot: -17.256916387715492 |grad|_K: 7.028e-04 alpha: 6.766e-01 linmin: -6.957e-03 t[s]: 1.74
+ElecMinimize: Iter: 3 Etot: -17.262777526088392 |grad|_K: 3.653e-04 alpha: 6.796e-01 linmin: 3.962e-03 t[s]: 1.96
+ElecMinimize: Iter: 4 Etot: -17.264591637004692 |grad|_K: 1.898e-04 alpha: 7.864e-01 linmin: -2.121e-03 t[s]: 2.17
+ElecMinimize: Iter: 5 Etot: -17.265209410817683 |grad|_K: 1.210e-04 alpha: 9.883e-01 linmin: 3.601e-03 t[s]: 2.38
+ElecMinimize: Iter: 6 Etot: -17.265434930235163 |grad|_K: 7.934e-05 alpha: 8.913e-01 linmin: -9.633e-04 t[s]: 2.60
+ElecMinimize: Iter: 7 Etot: -17.265519246112049 |grad|_K: 4.650e-05 alpha: 7.710e-01 linmin: 3.997e-04 t[s]: 2.81
+ElecMinimize: Iter: 8 Etot: -17.265545284843633 |grad|_K: 2.304e-05 alpha: 6.947e-01 linmin: -3.927e-04 t[s]: 3.02
+ElecMinimize: Iter: 9 Etot: -17.265551431180857 |grad|_K: 1.098e-05 alpha: 6.671e-01 linmin: 1.083e-04 t[s]: 3.24
+ElecMinimize: Iter: 10 Etot: -17.265553096521437 |grad|_K: 5.887e-06 alpha: 7.969e-01 linmin: -1.229e-04 t[s]: 3.45
+ElecMinimize: Iter: 11 Etot: -17.265553609424465 |grad|_K: 3.025e-06 alpha: 8.531e-01 linmin: 6.251e-05 t[s]: 3.67
+ElecMinimize: Iter: 12 Etot: -17.265553718441076 |grad|_K: 1.386e-06 alpha: 6.867e-01 linmin: -1.747e-05 t[s]: 3.89
+ElecMinimize: Iter: 13 Etot: -17.265553738648308 |grad|_K: 7.109e-07 alpha: 6.067e-01 linmin: 7.164e-05 t[s]: 4.11
+ElecMinimize: Iter: 14 Etot: -17.265553745515788 |grad|_K: 4.307e-07 alpha: 7.834e-01 linmin: 1.340e-04 t[s]: 4.32
+ElecMinimize: Iter: 15 Etot: -17.265553748795949 |grad|_K: 2.991e-07 alpha: 1.019e+00 linmin: -3.794e-04 t[s]: 4.53
+ElecMinimize: Converged (|Delta Etot|<1.000000e-08 for 2 iters).
+Setting wave functions to eigenvectors of Hamiltonian
+
+# Ionic positions in cartesian coordinates:
+ion H 0.000000000000000 1.130000000000000 1.450000000000000 1
+ion H 0.000000000000000 1.130000000000000 -1.450000000000000 1
+ion O 0.000000000000000 0.000000000000000 0.000000000000000 0
+
+# Forces in Cartesian coordinates:
+force H 0.000000000000000 0.004267030393686 0.003209492059085 1
+force H 0.000000000000000 0.004267030393686 -0.003209492059085 1
+force O 0.000000000000000 -0.008529397238360 0.000000000000000 0
+
+# Energy components:
+ Eewald = -2.1027929252573574
+ EH = 12.6242865741920696
+ Eloc = -34.0924822166704402
+ Enl = 2.2283604612009782
+ Exc = -4.3528349652691771
+ Exc_core = 0.0650494059523429
+ KE = 8.3648599170556359
+-------------------------------------
+ Etot = -17.2655537487959485
+
+IonicMinimize: Iter: 0 Etot: -17.265553748795949 |grad|_K: 3.083e-03 t[s]: 4.68
+IonicMinimize: None of the convergence criteria satisfied after 0 iterations.
+
+#--- Lowdin population analysis ---
+# oxidation-state H +0.433 +0.433
+# oxidation-state O -0.751
+
+
+Dumping 'water.n' ... done
+Dumping 'water.Ecomponents' ... done
+End date and time: Wed Sep 11 15:33:56 2024 (Duration: 0-0:00:04.69)
+Done!