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if restart from a converged charge density, the step of SCF should not be more than 1, otherwise there must be something wrong.
What I find is:
symmetry (out)
symmetry (restart)
scf steps
1
1
1
1
0
>1
0
1
1
0
0
>1
I output the charge density in real space before the further construction of operators such as hartree (which needs first call real2recip function to get "porter"), vxc, etc. I find the combination of cases restart from (rho(r) or rho(G)), symmetry set as (0 or 1), in total four cases, the charge densities before operator construction are totally identical. Therefore, it is a not-well designed behavior of symmetry, which now impacts the efficiency of SCF convergence.
BugsBugs that only solvable with sufficient knowledge of DFT
1 participant
Converted from issue
This discussion was converted from issue #5029 on October 24, 2024 06:12.
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Describe the bug
if restart from a converged charge density, the step of SCF should not be more than 1, otherwise there must be something wrong.
What I find is:
I output the charge density in real space before the further construction of operators such as hartree (which needs first call real2recip function to get "porter"), vxc, etc. I find the combination of cases restart from (rho(r) or rho(G)), symmetry set as (0 or 1), in total four cases, the charge densities before operator construction are totally identical. Therefore, it is a not-well designed behavior of symmetry, which now impacts the efficiency of SCF convergence.
I post my test case in the following.
I will check in details.
Expected behavior
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To Reproduce
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Environment
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Additional Context
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