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Change of labels in vasp 5.4.4 #13

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compthesml opened this issue Jun 10, 2019 · 2 comments
Open

Change of labels in vasp 5.4.4 #13

compthesml opened this issue Jun 10, 2019 · 2 comments

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@compthesml
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Hi, it seems that some labels to plot dos and bands have changed in vasp 5.4.4 (file sphpro.F). For example, "dx2" is now called "x2-y2". Therefore when plotting lm-decomposed dos, dx2 is not showing up. The fix shouldn't be difficult, but it requires to take into account the vasp version which was used to generate the vasprun.xml file.

Thanks.
@Chengcheng-Xiao
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Indeed.

Search shows following files contain the tag dxy.

.//lib/p4vasp/SQLSystemPM.pyc
.//lib/p4vasp/applet/ElectronicApplet.py
.//lib/p4vasp/applet/ElectronicApplet.pyc
.//lib/p4vasp/SQLSystemPM.py
.//doc/api/python/p4vasp.applet.ElectronicApplet-pysrc.html
.//doc/api/python/p4vasp.SQLSystemPM-pysrc.html
.//doc/api/python/p4vasp.applet.ElectronicApplet-module.html
.//data/glade2/lbandsapplet.glade
.//data/glade2/elcontrolapplet.glade
.//data/glade2/ldosapplet.glade
.//data/glade/lbandsapplet.glade
.//data/glade/ldosapplet.glade

Chang all dx2 to x2-y2 should do the trick.
(ignore the.pyc and .html files)

Chengcheng-Xiao added a commit to Chengcheng-Xiao/p4vasp that referenced this issue Dec 30, 2020
@Chengcheng-Xiao
add patch for VASP v5.4.4 that fixes d-orbitals' projection error ore…
18b43a1 
…st-d#13.
@Chengcheng-Xiao Chengcheng-Xiao mentioned this issue Dec 30, 2020
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@compthesml
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Late update. The labels for f electrons also have to be changed.

jrbp pushed a commit to jrbp/p4vasp that referenced this issue Mar 1, 2023
@martin-schlipf
Merge branch '13-compatibility-with-vasp-6-1' into 'master'
2f20538 
Resolve "Compatibility with Vasp.6.1"

Closes orest-d#13

See merge request schlipf/py4vasp!11
jrbp pushed a commit to jrbp/p4vasp that referenced this issue Mar 1, 2023
@martin-schlipf
Trajectory (orest-d#13)
a08f4f1 
Implement reading an MD trajectory of Vasp and converting the information via Trajectory and Topology classes.
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@Chengcheng-Xiao @compthesml