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Output format issue with PARCHG

PostPosted: Mon Mar 26, 2018 12:10 am
by rubel
Dear VASP community:

I used LPARD=.TRUE. to write band and k-point decomposed charge density (vasp 5.4.4). When plotting generated PARCHG files with VESTA, I noticed that some plots have a bug that appears as a constant 3D charge density after a certain coordinate. The reason is a mismatch between the value and the format that results in "***********" output as shown below:

oleg$ grep "*" PARCHG*
PARCHG: 0.61416E-01 -2.3446 -4.8390 -7.1151 -8.8709 -9.8715 *********** -9.2820 -7.8766 -6.0362

To solve the problem, I edited "pardens.F" file and replaced in line 1157

CALL OUTCHG(GRIDC,iunit,.FALSE.,CHTOT)

with

CALL OUTCHG(GRIDC,iunit,.TRUE.,CHTOT)

This enables "LLONG" output format for the charge densities in the file "fileio.F"

IF (LLONG) THEN
FORM='(1(1X,E17.11))'
NWRITE=5
ELSE
FORM='(1(1X,G11.5))'
NWRITE=10
ENDIF

It seems that G11.5 may not be sufficient in some cases.

I hope this will be helpful
Oleg

Re: Output format issue with PARCHG

PostPosted: Thu Apr 05, 2018 8:01 am
by admin
Thank you. The code will be modified according to your suggestion.