UT theoretical chemistry code forum

Hello! everyone!.

I want to calculate bader chagre, but I got some seriously problems.
I got these long error message...
I don't know.. why I got it.
I used chgsum.pl and then typed ./bader CHGCAR -ref CHGCAR_sum

please, help me.


GRID BASED BADER ANALYSIS (Version 0.95a 02/26/16)

OPEN ... CHGCAR
VASP5-STYLE INPUT FILE
DENSITY-GRID: 96 x 128 x 240
CLOSE ... CHGCAR
RUN TIME: 0.91 SECONDS

OPEN ... CHGCAR_sum
VASP5-STYLE INPUT FILE
DENSITY-GRID: 96 x 128 x 240
CLOSE ... CHGCAR_sum
RUN TIME: 0.98 SECONDS

CALCULATING BADER CHARGE DISTRIBUTION
0 10 25 50 75 100
PERCENT DONE: **********************

REFINING AUTOMATICALLY
ITERATION: 1
EDGE POINTS: 1608770
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
REASSIGNED POINTS: 63784
ITERATION: 2
CHECKED POINTS: 675741
ERROR: should be no new maxima in edge refinement
REASSIGNED POINTS: 77
ITERATION: 3
CHECKED POINTS: 1693
REASSIGNED POINTS: 8
ITERATION: 4
CHECKED POINTS: 208
REASSIGNED POINTS: 1
ITERATION: 5
CHECKED POINTS: 26
REASSIGNED POINTS: 0

RUN TIME: 13.75 SECONDS

CALCULATING MINIMUM DISTANCES TO ATOMS
0 10 25 50 75 100
PERCENT DONE: **********************
RUN TIME: 0.72 SECONDS

WRITING BADER ATOMIC CHARGES TO ACF.dat
WRITING BADER VOLUME CHARGES TO BCF.dat

NUMBER OF BADER MAXIMA FOUND: 46119
SIGNIFICANT MAXIMA FOUND: 19892
VACUUM CHARGE: 0.0449
NUMBER OF ELECTRONS: 257.99463

It looks like there might be some problem reading the files. If you can attach them, I'll take a look.

Thank you so much.

Actually, I have a lot of errors..so
I don't know why I dot it.
Please, tell me why.. I should fix it and more other case..

[quote="graeme"]It looks like there might be some problem reading the files. If you can attach them, I'll take a look.[/quote]

Please Check my file. I am waiting for your response.

There is something wrong with your AECCAR0 file (see header below); all the values are on the order of +/- 10^90.
I don't know what's gone wrong, but this is completely unphysical.

-----------------

unknown system
1.00000000000000
6.152203 0.000000 0.000000
0.000000 9.239087 0.000000
0.000000 0.000000 16.741823
O C H
2 1 2
Direct
0.697025 0.165085 0.385335
0.323383 0.159945 0.392775
0.524141 0.249490 0.384094
0.520127 0.334368 0.430639
0.203268 0.224122 0.408420

96 128 240
-.16979550327E+92 0.13227230102E+92 -.10627595325E+92 0.87214076608E+91 -.72639790236E+91
0.61131491360E+91 -.51807759377E+91 0.44093621976E+91 -.37598369376E+91 0.32047423764E+91
-.27242303331E+91 0.23036047815E+91 -.19317568780E+91 0.16001364063E+91 -.13020570307E+91
0.10322156488E+91 -.78635275212E+90 0.56100786271E+90 -.35334043105E+90 0.16099665981E+90
0.17990900714E+89 -.18528000956E+90 0.34227794071E+90 -.49018769858E+90 0.63004444947E+90
-.76274450375E+90 0.88906856886E+90 -.10097005554E+91 0.11252429015E+91 -.12362291504E+91
0.13431343427E+91 -.14463836618E+91 0.15463596708E+91 -.16434084084E+91 0.17378445578E+91