An Error in bader analysis
Posted: Sat Feb 13, 2016 7:53 am
Hi, everyone.
When doing a bader analysis by 1) chgsum.pl AECCAR0 AECCAR2 , and 2) bader CHGCAR -ref CHGCAR_sum, I get the following error:
GRID BASED BADER ANALYSIS (Version 0.95 11/17/15)
OPEN ... CHGCAR
VASP5-STYLE INPUT FILE
DENSITY-GRID: 48 x 48 x 80
CLOSE ... CHGCAR
RUN TIME: 0.19 SECONDS
OPEN ... CHGCAR_sum
VASP5-STYLE INPUT FILE
DENSITY-GRID: 48 x 48 x 80
CLOSE ... CHGCAR_sum
RUN TIME: 0.09 SECONDS
CALCULATING BADER CHARGE DISTRIBUTION
0 10 25 50 75 100
PERCENT DONE: **********************
REFINING AUTOMATICALLY
ITERATION: 1
EDGE POINTS: 140475
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
...
...
I cannot upload the charge density files since the maximum allowed size is only 256KB. The vasp version is 5.3.5 and the bader binary code was downloaded from the Henkelman's website. Who can help me for this problem?
When doing a bader analysis by 1) chgsum.pl AECCAR0 AECCAR2 , and 2) bader CHGCAR -ref CHGCAR_sum, I get the following error:
GRID BASED BADER ANALYSIS (Version 0.95 11/17/15)
OPEN ... CHGCAR
VASP5-STYLE INPUT FILE
DENSITY-GRID: 48 x 48 x 80
CLOSE ... CHGCAR
RUN TIME: 0.19 SECONDS
OPEN ... CHGCAR_sum
VASP5-STYLE INPUT FILE
DENSITY-GRID: 48 x 48 x 80
CLOSE ... CHGCAR_sum
RUN TIME: 0.09 SECONDS
CALCULATING BADER CHARGE DISTRIBUTION
0 10 25 50 75 100
PERCENT DONE: **********************
REFINING AUTOMATICALLY
ITERATION: 1
EDGE POINTS: 140475
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
...
...
I cannot upload the charge density files since the maximum allowed size is only 256KB. The vasp version is 5.3.5 and the bader binary code was downloaded from the Henkelman's website. Who can help me for this problem?