Hello,
I have symmetry imposed in VASP with the ISYM command. The valence density in the CHGCAR file has the correct symmetry imposed, but not the density from the AECCAR2 file. Is there any way to fix this problem?
Thank you very much.
Symmetry is not imposed on AECCAR density
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ssharifz
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Symmetry is not imposed on AECCAR density
Last edited by ssharifz on Wed Dec 17, 2008 9:59 pm, edited 1 time in total.
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admin
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Symmetry is not imposed on AECCAR density
the problem might arise if (one of) the atom(s) to which the spherically symmetric core charge is added is not exactly located on one of the grid points (hence it may help to increase the cutoff significantly to obtain a denser grid). In the current version of vasp, the all-electron charge is not symmetrized anymore after that step, but in principle, this could be done of course.
Last edited by admin on Mon Feb 09, 2009 1:48 pm, edited 1 time in total.