UT theoretical chemistry code forum

Hello,
I am doing Bader charge analysis with a spin polarised CHGCAR. When I do the usual Bader CHGCAR -ref CHGCAR_sum, it works fine, however when I use the chgsplit.pl on CHGCAR to get CHGCAR_mag and then do Bader CHGCAR_mag -ref CHGCAR_sum, I get the following error.

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

REFINING AUTOMATICALLY
ITERATION: 1
EDGE POINTS: 223892
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
....
"
I have attached the two CHGCAR files(CHGCAR_mag,CHGCAR_sum) here.[attachment=0]CHGCAR_sum.zip[/attachment][attachment=1]CHGCAR_mag.zip[/attachment]

Could you please check and let me know what went wrong ?
Thank You.

I don't think that this is a significant problem. If you turn off the vacuum charge, the partitioning should be the same for the CHGCAR and the CHGCAR_mag. Specifically, if you run the command below, the partitioning will be similar (while the ACF.dat values will be different) as compared to "bader -vac off CHGCAR -ref CHGCAR_sum"



bader -vac off CHGCAR_mag -ref CHGCAR_sum

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

OPEN ... CHGCAR_mag
VASP5-STYLE INPUT FILE
DENSITY-GRID: 96 x 448 x 180
CLOSE ... CHGCAR_mag
RUN TIME: 3.08 SECONDS

OPEN ... CHGCAR_sum
VASP5-STYLE INPUT FILE
DENSITY-GRID: 96 x 448 x 180
CLOSE ... CHGCAR_sum
RUN TIME: 3.14 SECONDS

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

REFINING AUTOMATICALLY
ITERATION: 1
EDGE POINTS: 3323174
REASSIGNED POINTS: 117145
ITERATION: 2
CHECKED POINTS: 1523896
REASSIGNED POINTS: 199
ITERATION: 3
CHECKED POINTS: 3737
REASSIGNED POINTS: 6
ITERATION: 4
CHECKED POINTS: 156
REASSIGNED POINTS: 1
ITERATION: 5
CHECKED POINTS: 26
REASSIGNED POINTS: 0

RUN TIME: 27.36 SECONDS

CALCULATING MINIMUM DISTANCES TO ATOMS
0 10 25 50 75 100
PERCENT DONE: **********************
RUN TIME: 2.23 SECONDS

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

NUMBER OF BADER MAXIMA FOUND: 13699
SIGNIFICANT MAXIMA FOUND: 43
VACUUM CHARGE: 0.0000
NUMBER OF ELECTRONS: 4.00075

the analysis will be similar

Thank You Sir.