AECCAR0 file has all NaN wriiten

[aturner-epcc]

I have had one of our HPC service users question if this bug is fixed in the latest VASP 5.4.4 source code on the VASP portal (VASP 5.4.4.pl2). I think it is from testing results, but I cannot find anything in VASP 5.4.4.pl2 release notes that mention this bug being fixed.

If anyone can confirm this is fixed, that would be much appreciated.

[fabien_tran1]

Hi,

It seems that this bug was fixed about one year ago and the fix is included in VASP since version 6.3.0. From what I can see, the bug fix should consist of just adding "CHTOT=0" below "ALLOCATE(CHTOT(DIMREAL(GRIDUS%MPLWV)))" in the subroutine AUGCHG in aedens.F.

Code: Select all

      IF (LADDITIONAL) THEN
         ALLOCATE(CHTOT(DIMREAL(GRIDUS%MPLWV)))
         CHTOT=0
      ENDIF

You can make this modification in the source code and recompile the code to see if it really solves the problem.

[fabien_tran1]

After discussing with a colleague, I have to mention that the proposed fix (adding CHTOT=0) may not be enough, and that the source of the problem may not be completely solved. We will let you know if a final solution is found.