UT theoretical chemistry code forum

While running bader CHGCAR -ref CHGCAR_sum i am getting error:ERROR: should be no new maxima in edge refinement; i checked previous same error post but there is no solution how to solve it. Can somebody tell me how to sole this prob

In the previous case there was a problem with the charge density file. Make sure that it seems reasonable, for example, by visualizing it. If it looks ok, you can post it and I'll take a look at the problem.

[quote="Richard789"]okay.. We all will take care of it[/quote]
yet all of my bader charge analysis for the surface models obtain ERROR: should be no new maxima in edge refinement. is the bader charge analysis working well with the slab model in the DFT calculation, the model having vacuum layer?

[quote="vhakkim"]While running bader CHGCAR -ref CHGCAR_sum i am getting error:ERROR: should be no new maxima in edge refinement; i checked previous same error post but there is no solution how to solve it. Can somebody tell me how to sole this prob[/quote]

Which version did you use? I also got the same error, but when I using the older version v0.28a, bader can work. Try the old version.

[quote="graeme"]In the previous case there was a problem with the charge density file. Make sure that it seems reasonable, for example, by visualizing it. If it looks ok, you can post it and I'll take a look at the problem.[/quote]

Hi, graeme, I get the same error when running the bader analysis. I have attached the charge density files. Could you please help me for this problem?

There is something wrong with the AECCAR0 file. If you try to visualize it, you can see that the charge density data is not smooth. There are also significant negative values in that file.

the old version 2.7 works well with the my problem, the calculation goes smoothly.

I have also tried the old version 0.28, which works well. Then what are the differences between the current version 0.95 and the older ones in addressing charge data?

A new version is posted with a bug fix that properly treats files containing negative charge densities. Please see if v0.95a works properly. Thanks!

It seems that the new version of 0.95a still has the same problem.

I don't see any errors analyzing the CHGCAR_sum = AECCAR0 + AECCAR2 from the files that you provided. See the output below. Note that I do not have your CHGCAR so I don't have the valence charge. This will not, however, effect the analysis; it will just change the integration values over the valence rather than the total charge.

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

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

OPEN ... CHGCAR_sum
VASP5-STYLE INPUT FILE
DENSITY-GRID: 48 x 48 x 80
CLOSE ... CHGCAR_sum
RUN TIME: 0.07 SECONDS

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

REFINING AUTOMATICALLY
ITERATION: 1
EDGE POINTS: 160031
REASSIGNED POINTS: 14841
ITERATION: 2
CHECKED POINTS: 111940
REASSIGNED POINTS: 28
ITERATION: 3
CHECKED POINTS: 569
REASSIGNED POINTS: 2
ITERATION: 4
CHECKED POINTS: 52
REASSIGNED POINTS: 0

RUN TIME: 1.18 SECONDS

CALCULATING MINIMUM DISTANCES TO ATOMS
0 10 25 50 75 100
PERCENT DONE: **********************
RUN TIME: 0.04 SECONDS

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

NUMBER OF BADER MAXIMA FOUND: 5696
SIGNIFICANT MAXIMA FOUND: 2333
VACUUM CHARGE: -0.0000
NUMBER OF ELECTRONS: 92.51426

------------
ACF.dat
------------

# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 0.0000000 0.0000000 0.0000000 60.4770325 1.0152787 13.7532064
2 0.9308484 1.6122803 1.5623355 16.0186137 1.0666079 20.2613648
3 1.8616996 -0.0000013 4.4735065 16.0186189 1.0666079 20.2604802
--------------------------------------------------------------------------------
VACUUM CHARGE: -0.0000
VACUUM VOLUME: 0.0761
NUMBER OF ELECTRONS: 92.5143