pyiron/pyiron_atomistics

LCHARG is wrongly handled with `retain_charge_density`

dhoulek opened this issue · 2 comments

dhoulek commented

Summary

The keys retain_charge_density in calc_minimize, calc_static and calc_md in vasp/base.py wrongly handle the VASP tag. The tag is written only when retain_charge_density=True; otherwise, no tag is written to INCAR. In that case, a default value is used, which is, however, TRUE. Therefore, the CHGCAR is always written.

pyiron Version and Platform

0.5.3 Linux, but should also apply to the current stable version on github

Expected Behavior

For retain_charge_density=False, a tag LCHARG=.FALSE. is written to INCAR.
For retain_charge_density=True, no tag is written and default behavior is invoked (CHGCAR is written). Or, LCHARG tag is explicitly written with .TRUE. value.

Actual Behavior

For retain_charge_density=False, no LCHARG tag is written to INCAR, and hence default behavior (LCHARG=.TRUE.) is invoked.

Further Information, Files, and Links
in vasp/base.py:
lines 1069-1070
lines 1103-1104
lines 1152-1153

pmrv commented

Thanks for the report!

I'm working a on fix in #1514, but in the mean time you can use

job.input.incar['LCHARG'] = '.FALSE.'
  • 👍1
jan-janssen commented

@dhoulek The new version is now available on conda https://anaconda.org/conda-forge/pyiron_atomistics you can install it using:

conda install -c conda-forge pyiron_atomistics=0.6.10