deepmodeling
Something wrong with reading charge density file in nscf calculations
Describe the bug
When I set calculation=nscf, even if the ABACUS-CHARGE-DENSITY.restart file exist in OUT.ABACUS, the programme cannot read it and throw a warning:
There must be something wrong here.
Expected behavior
No response
To Reproduce
No response
Environment
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Additional Context
No response
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I found that this will happens when setting different gamma_only value settings. (Running scf first to generate ABACUS-CHARGE-DENSITY.restart file and then nscf, K point is set to gamma for gamma_only=0)
And it is caused by code in source/source_io/rhog_io.cpp line 52-58:
Yes, as far as I know, this is a known problem of the function read_rhog. This would be triggered as long as a gamma-only calculation is queried.
