ERROR: should be no new maxima in edge refinement

Bader charge density analysis

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aamirshafique
Posts: 2
Joined: Mon May 09, 2016 2:05 am

ERROR: should be no new maxima in edge refinement

Post by aamirshafique »

Hi,
I am new to the bader charge analysis, I want to calculate bader charge for my system which contain (Sn = 9, S =18, Na =1) atoms but after running vasp calculations when I try to run bader script the error appears 'ERROR: should be no new maxima in edge refinement' and at the last total number of electrons are like
NUMBER OF BADER MAXIMA FOUND: 1
SIGNIFICANT MAXIMA FOUND: 1
VACUUM CHARGE: -0.0431
NUMBER OF ELECTRONS: 0.10217


I used the following INCAR
System = 1T-SnS2
PRCE = High
ENCUT = 500
IBRION = -1
NSW = 0
EDIFF = 1E-6
LDIPOL = .TRUE.
IDIPOL = 3
#ISMEAR = -5
LAECHG =.TRUE.
NGX = 120
NGY = 120
NGZ = 280
I will be looking for your reply
Best Regards
Aamir Shafique
graeme
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Posts: 1999
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: ERROR: should be no new maxima in edge refinement

Post by graeme »

There is either some problem reading the charge density file, or you might be analyzing a spin density file.
Abdus
Posts: 3
Joined: Mon Mar 21, 2016 6:56 am

Re: ERROR: should be no new maxima in edge refinement

Post by Abdus »

Hello ! dear I'm also facing this like problem. Can anyone help me please. I have attached the CHGCAR, and other related files here. Please guide me what I am doing wrong. I'm new to the Bader analysis.
Attachments
CHGCAR.gz
(24.77 MiB) Downloaded 602 times
AECCAR2.gz
(25.53 MiB) Downloaded 562 times
AECCAR0.gz
(26.97 MiB) Downloaded 578 times
ACF.dat.gz
(561 Bytes) Downloaded 569 times
graeme
Site Admin
Posts: 1999
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: ERROR: should be no new maxima in edge refinement

Post by graeme »

I ran

chgsum.pl AECCAR0 AECCAR2

to obtain the CHGCAR_sum and then

bader CHGCAR -ref CHGCAR_sum

and obtained the a very normal output:

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

OPEN ... CHGCAR
VASP5-STYLE INPUT FILE
DENSITY-GRID: 120 x 120 x 280
CLOSE ... CHGCAR
RUN TIME: 2.94 SECONDS

OPEN ... CHGCAR_sum
VASP5-STYLE INPUT FILE
DENSITY-GRID: 120 x 120 x 280
CLOSE ... CHGCAR_sum
RUN TIME: 3.42 SECONDS

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

REFINING AUTOMATICALLY
ITERATION: 1
EDGE POINTS: 290743
REASSIGNED POINTS: 11417
ITERATION: 2
CHECKED POINTS: 152635
REASSIGNED POINTS: 0

RUN TIME: 5.94 SECONDS

CALCULATING MINIMUM DISTANCES TO ATOMS
0 10 25 50 75 100
PERCENT DONE: **********************
RUN TIME: 0.65 SECONDS

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

NUMBER OF BADER MAXIMA FOUND: 28
SIGNIFICANT MAXIMA FOUND: 28
VACUUM CHARGE: 0.0773
NUMBER OF ELECTRONS: 145.00000

graeme@guelph:~/Downloads/tmp> cat ACF.dat
# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 5.5595650 9.6442965 24.9573250 2.5662738 1.0535261 15.9702631
2 9.2575547 3.2344421 24.9535750 2.5740211 1.0515279 16.2977386
3 7.4298855 6.4000579 24.9535750 2.5729790 1.0591567 16.0349579
4 -1.8446267 9.6442965 24.9573250 2.5718486 1.0599158 16.1249970
5 1.8574754 3.2320678 24.9573250 2.5662307 1.0535341 15.9695962
6 0.0012977 6.4352287 0.0035000 2.5660849 1.0655672 16.0489640
7 1.8574747 9.6502033 0.0035000 2.5663382 1.0655760 16.0496309
8 5.6022169 3.2344421 24.9535750 2.5729564 1.0591565 16.0342909
9 3.7136412 6.4352287 0.0035000 2.5720151 1.0633199 16.3430916
10 0.0042627 2.1423609 1.4747500 6.8730458 1.2196300 37.4462487
11 -1.8693344 5.3552121 1.4647500 6.7393892 1.1967067 38.5920792
12 -3.7149523 8.5842300 1.4747500 6.8753478 1.2066357 37.5696355
13 3.7106772 2.1423609 1.4747500 6.8745108 1.2066432 37.5509608
14 1.8574752 5.3475101 1.4815250 6.7609504 1.2175298 39.2583683
15 -0.0126001 8.5865753 1.4815250 6.7610602 1.2017642 39.3297326
16 7.4298859 2.1585179 1.4647500 6.7393783 1.1967068 38.5980818
17 5.5842735 5.3552121 1.4647500 6.7413569 1.2131611 38.6847861
18 3.7275498 8.5865753 1.4815250 6.7607940 1.2175299 39.2543666
19 1.8574700 1.0724110 23.5117500 6.7217284 1.1800131 37.9237892
20 -0.0044807 4.2891230 23.5110750 6.7221969 1.1834795 37.9864831
21 -1.8601680 7.5032675 23.5110750 6.7224641 1.2179217 37.9818144
22 5.5741991 1.0765516 23.5110750 6.7221117 1.2179218 37.9704761
23 3.7194201 4.2891230 23.5110750 6.7238743 1.2074885 38.0078257
24 1.8574749 7.5068869 23.5301000 6.7243917 1.2056639 38.0678517
25 9.2855730 1.0765516 23.5110750 6.7224939 1.1834795 37.9964874
26 7.4298913 4.2896442 23.4575250 6.7337544 1.1952594 38.3973280
27 5.5751067 7.5032675 23.5110750 6.7236218 1.2074884 37.9998222
28 1.8574700 1.0724110 3.2056750 0.1514575 0.9676521 15.0572003
--------------------------------------------------------------------------------
Abdus
Posts: 3
Joined: Mon Mar 21, 2016 6:56 am

Re: ERROR: should be no new maxima in edge refinement

Post by Abdus »

Thank you very much. Yes I was using the old version and now its all right.
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