UT theoretical chemistry code forum

Dear All,

I have been unable to obtain a Bader charge calculation convergence for one of my systems consisting of a single-layer MoS2 on a sapphire substrate, following the PAW calculations by adding the LAECHG=.TRUE. approach.
Of all the structures that I have simulated for this project, only this system structure is not giving me the electronic convergence (please refer to the "stdout" file attached).

INCAR:

System = MoS2 on Al2O3(0001)

NWRITE = 2
ISTART = 0
ICHARG = 2
INIWAV = 1

ENCUT = 400.0
PREC = ACCURATE
ISPIN = 2
NELMDL = -100
NELM = 1000
EDIFF = 1E-05
LREAL = AUTO
IALGO = 48

LCHARG = .TRUE.
LWAVE = .TRUE.
LVDW = .TRUE.
LAECHG = .TRUE.
ADDGRID = .FALSE.

NSW = 0
NELMIN = 1
IBRION = 2
EDIFFG = -0.013
ISIF = 1
ISYM = 0
POTIM = 0.10

ISMEAR = -5 (-1-Fermi, 1-Methfessel/Paxton)
SIGMA = 0.05 broadening in eV

NPAR = 4
LPLANE = .TRUE.
NCORE = 24

Additionally, I have tried the following steps, to no avail:
i) Increasing the NELM value from 120 up to 1400 (some of my structures did not converge successfully using NELM=120, but did eventually converge when NELM was increased to 400)
ii) Using the Davidson algorithm (IALGO=38), instead of RMM-DIIS (IALGO=48)
iii) increasing the NELMDL steps (from NELMDL= -10 to NELMDL= -100)
iv) using ADDGRID=TRUE
v Re-optimizing the structure using higher EDIFF, EDIFFG, and ENCUT
vi) Using VASP 5.2.12 and VASP 5.3

I would really appreciate any help if you could guide me in the right direction.
I could not upload the zipped file (~82mb) here, but please find the following link:
https://drive.google.com/file/d/0B7ym8d ... sp=sharing

please include the CHGCAR file as well

Dear Graeme,

Thank you for the quick response.
Please find attached the link for the CHGCAR file.

https://drive.google.com/file/d/0B7ym8d ... sp=sharing

Thank you in advance.

You will have to be more specific about the problem. I ran

chgsum.pl AECCAR0 AECCAR2

to obtain a CHGCAR_sum file. Then I ran the following and you can see the output

> bader CHGCAR -ref CHGCAR_sum

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

OPEN ... CHGCAR
VASP5-STYLE INPUT FILE
DENSITY-GRID: 128 x 128 x 384
CLOSE ... CHGCAR
RUN TIME: 2.41 SECONDS

OPEN ... CHGCAR_sum
VASP5-STYLE INPUT FILE
DENSITY-GRID: 128 x 128 x 384
CLOSE ... CHGCAR_sum
RUN TIME: 2.39 SECONDS

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

REFINING AUTOMATICALLY
ITERATION: 1
EDGE POINTS: 1111060
REASSIGNED POINTS: 50715
ITERATION: 2
CHECKED POINTS: 650555
REASSIGNED POINTS: 0

RUN TIME: 12.37 SECONDS

CALCULATING MINIMUM DISTANCES TO ATOMS
0 10 25 50 75 100
PERCENT DONE: **********************
RUN TIME: 1.40 SECONDS

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

NUMBER OF BADER MAXIMA FOUND: 127
SIGNIFICANT MAXIMA FOUND: 127
VACUUM CHARGE: 0.0535
NUMBER OF ELECTRONS: 642.00001


> cat ACF.dat
# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 -1.6513730 2.8602617 2.7366800 7.6899966 0.9888370 13.8953821
2 0.7281270 1.2611528 2.7366800 7.7223510 0.9606382 14.0350026
3 3.3027460 0.0000000 2.7366800 7.7320691 0.9605478 14.3173851
4 3.1076270 2.8602617 2.7366800 7.7210150 0.9888370 14.3596203
5 5.4871270 1.2611528 2.7366800 7.7202172 0.9606382 14.3159889
6 8.0617460 0.0000000 2.7366800 7.7203624 0.9605478 14.1236616
7 -4.0308730 6.9816762 2.7366800 7.7272499 0.9888370 14.1672931
8 -1.6513730 5.3825673 2.7366800 7.7248690 0.9606382 14.3104041
9 0.9232460 4.1214145 2.7366800 7.7545419 0.9605478 14.4845807
10 0.7281270 6.9816762 2.7366800 7.7512316 0.9888370 14.5673058
11 3.1076270 5.3825673 2.7366800 7.7562435 0.9606382 14.5847584
12 5.6822460 4.1214145 2.7366800 7.6953135 0.9605478 13.9634471
13 -0.7444646 1.4872289 4.9144077 7.6473405 0.9307731 12.0157410
14 4.0137073 1.4873608 4.9127842 7.6459162 0.9305847 12.0227220
15 -3.1253210 5.6104156 4.9140438 7.6469905 0.9326312 12.0174863
16 1.6346308 5.6091957 4.9121964 7.6467601 0.9304556 12.0209768
17 -0.7193038 4.0243634 4.9123923 7.6447024 0.9299676 12.0139958
18 1.4640492 2.7323989 4.9142117 7.6481011 0.9642779 12.0290050
19 4.0397676 4.0247344 4.9131481 7.6455741 0.9303646 12.0139958
20 6.2240534 2.7335611 4.9129522 7.6452646 0.9623578 12.0220239
21 -3.0995748 8.1456625 4.9143797 7.6467846 0.9301077 12.0199296
22 -0.9148321 6.8551323 4.9124483 7.6474189 0.9621505 12.0331936
23 1.6619142 8.1459675 4.9143517 7.6471725 0.9323586 12.0157410
24 3.8446628 6.8564181 4.9139598 7.6473111 0.9616878 12.0328445
25 0.9130713 1.3575939 7.1036117 7.6491988 0.9325646 12.0537876
26 5.6728184 1.3574044 7.0940948 7.6488742 0.9282612 12.0279578
27 -1.4655103 5.4787035 7.0950465 7.6494869 0.9288940 12.0328445
28 3.2941417 5.4839541 7.0960541 7.6489401 0.9257051 12.0328445
29 3.1246928 0.1139324 7.0963620 7.6495838 0.9628847 12.0321464
30 3.0966765 2.6545948 7.0943747 7.6532037 0.9297132 12.0534386
31 7.8888325 0.1150040 7.1035837 7.6500589 0.9690661 12.0565800
32 7.8595694 2.6516109 7.0969499 7.6522181 0.9275786 12.0516933
33 0.7494140 4.2364762 7.0951584 7.6497563 0.9652565 12.0310993
34 0.7177000 6.7764215 7.0951024 7.6535862 0.9296265 12.0569291
35 5.5084521 4.2369048 7.0940108 7.6507047 0.9651496 12.0373822
36 5.4769380 6.7772458 7.1033318 7.6536209 0.9335498 12.0764759
37 -0.7247814 1.2823946 9.3015209 7.6377894 0.9311917 12.1682764
38 4.0328385 1.2857247 9.2788202 7.6366141 0.9201908 12.1836347
39 -3.0991512 5.4131235 9.2841105 7.6365637 0.9283267 12.1490786
40 1.6596822 5.4084993 9.2796880 7.6409969 0.9263134 12.1085887
41 -0.9063135 4.1067093 9.2811435 7.6429281 0.9596118 12.1190602
42 3.8537954 4.1123391 9.2768609 7.6339144 0.9530671 12.1473333
43 -3.2869985 8.2349406 9.3005412 7.6346782 0.9611347 12.1379090
44 1.4769128 8.2265989 9.2852862 7.6375937 0.9577216 12.1539653
45 1.6253746 2.8559507 9.2866017 7.6430358 0.9300896 12.1951534
46 6.3919557 2.8540631 9.2780925 7.6386648 0.9216188 12.1895685
47 -0.7507037 6.9796649 9.2800798 7.6439632 0.9276219 12.1347675
48 4.0151445 6.9773981 9.3000654 7.6411693 0.9313346 12.1923610
49 0.7221687 4.0386400 11.4638816 7.0515120 0.9234247 13.5023504
50 5.5527203 4.0149254 11.4631258 7.0431960 0.9262665 13.5644815
51 -1.6012179 8.1456543 11.4983385 7.0510555 0.9216305 13.6248674
52 3.1262157 8.1832828 11.4957353 7.0649262 0.9268132 13.6723384
53 -1.4947876 2.7847821 11.4983665 7.0571944 0.9205075 13.6513953
54 3.2818112 2.8211659 11.4742942 7.0420001 0.9222588 13.5369065
55 -3.8905729 6.8572177 11.4925724 7.0608585 0.9166016 13.6587254
56 0.9082694 6.8563934 11.4636577 7.0477743 0.9213990 13.4677943
57 0.7705630 1.4486195 11.4943638 7.0668918 0.9538912 13.6377823
58 5.4466041 1.4371949 11.4677723 7.0440128 0.9624124 13.5627363
59 -1.6307951 5.6056677 11.4670446 7.0488205 0.9609618 13.4796621
60 3.0967099 5.5608103 11.4972189 7.0483569 0.9578464 13.5878679
61 0.0000000 0.0000000 1.4115861 1.9079797 0.6867795 39.1719300
62 4.7590000 0.0000000 1.4115861 1.4982850 0.6867795 30.5196471
63 -2.3795000 4.1214145 1.4115861 1.6990719 0.6867795 34.1756101
64 2.3795000 4.1214145 1.4115861 1.4931555 0.6867795 31.2303155
65 2.3795476 1.3738323 1.8966701 1.3757955 0.6463428 20.6400999
66 7.1385476 1.3738323 1.8966701 1.2030406 0.6463428 17.7098144
67 0.0000476 5.4952468 1.8966701 1.3319314 0.6463428 20.2041348
68 4.7590476 5.4952468 1.8966701 1.2664343 0.6463428 18.8386462
69 -0.0001428 2.7480603 3.6804805 0.5243918 0.6636966 3.3634581
70 4.7589191 2.7483653 3.6804805 0.5254439 0.6636798 3.3672976
71 -2.3792573 6.8699446 3.6806764 0.5222865 0.6640113 3.3613638
72 2.3796666 6.8688730 3.6804245 0.5240445 0.6640649 3.3690429
73 4.7599566 0.0005688 4.1716105 0.5309367 0.6393286 3.4615415
74 0.0003093 0.0012941 4.1711067 0.5304646 0.6514123 3.4601453
75 2.3794429 4.1215958 4.1713586 0.5313602 0.6512882 3.4632867
76 -2.3799473 4.1228323 4.1715546 0.5297053 0.6519077 3.4636358
77 2.3794239 1.3738653 5.8622669 0.5188555 0.6605914 3.3097042
78 7.1399467 1.3757611 5.8623788 0.5185544 0.6608146 3.3079589
79 0.0006139 5.4967223 5.8602795 0.5186128 0.6624753 3.3076099
80 4.7583004 5.4978268 5.8621269 0.5189093 0.6623013 3.3111004
81 0.0020844 2.7485384 6.3642015 0.5239606 0.6452529 3.4350136
82 4.7592522 2.7495357 6.3627180 0.5234568 0.6477603 3.4336174
83 -2.3806184 6.8698622 6.3645654 0.5230762 0.6470339 3.4315231
84 2.3799140 6.8735550 6.3642015 0.5246968 0.6313095 3.4364098
85 0.0010232 0.0030086 8.0513310 0.5250915 0.6657424 3.3543827
86 4.7578436 0.0046737 8.0357400 0.5242622 0.6565261 3.3418169
87 7.1383049 4.1214392 8.0355160 0.5236871 0.6580507 3.3365811
88 2.3825077 4.1247776 8.0351242 0.5241880 0.6597168 3.3418169
89 2.3780104 1.3788852 8.5524538 0.5282853 0.6390949 3.4604943
90 7.1396564 1.3743351 8.5523418 0.5279180 0.6357335 3.4584000
91 0.0006996 5.4982225 8.5487030 0.5272975 0.6382629 3.4629377
92 4.7622742 5.4994671 8.5516701 0.5278407 0.6350587 3.4566548
93 -0.0080855 2.7370231 10.3410786 0.5299624 0.6645719 3.3763730
94 4.7602659 2.7522971 10.3190777 0.5284828 0.6580808 3.3802125
95 -2.3856629 6.8861830 10.3371599 0.5380029 0.6591695 3.4252401
96 2.3966705 6.8721125 10.3370199 0.5324560 0.6512082 3.3871936
97 0.0037406 8.2169960 10.6548577 0.5455051 0.6475195 3.3844011
98 0.0011945 0.0043605 10.6987476 0.5445904 0.6410196 3.4147686
99 2.3520453 4.1365731 10.6532623 0.5477276 0.6320141 3.3896369
100 -2.3525165 4.1424997 10.6546618 0.5464758 0.6395169 3.3861464
101 1.5852515 0.8752401 15.5042143 4.9377337 1.0536994 12.9012841
102 0.0023081 3.6222370 15.5146550 4.9212919 1.0501026 12.8573036
103 -1.5906006 6.3674041 15.5156627 4.9240750 1.0631519 12.8929069
104 4.7600803 0.8782982 15.5257954 4.9266466 1.0713538 12.8408982
105 3.1737533 3.6172913 15.5258794 4.9349466 1.0432537 12.9340949
106 1.5819630 6.3725723 15.5147390 4.9244238 1.0467797 12.8702185
107 7.9297123 0.8752236 15.5052780 4.9401434 1.0546965 12.9892450
108 6.3374223 3.6224019 15.5247877 4.9285222 1.0663069 12.8730109
109 4.7565015 6.3701324 15.5024229 4.9312630 1.0540620 12.9016331
110 -0.0011374 1.7968955 13.9618263 6.3555064 1.0834954 18.2724851
111 -1.5901580 4.5290636 13.9841352 6.4138587 1.0959950 18.5793011
112 -3.1693512 7.2843364 13.9610146 6.3621493 1.0945447 18.3311257
113 3.1809204 1.7880097 13.9745902 6.3701380 1.0818424 18.5464903
114 1.5956641 4.5411723 13.9835753 6.4199896 1.0622799 18.6599320
115 -0.0107315 7.2930490 13.9836593 6.4148019 1.0594406 18.5960556
116 6.3423336 1.8008026 13.9752620 6.3714730 1.0610666 18.5848860
117 4.7482161 4.5322206 13.9743663 6.3773216 1.0926046 18.5677825
118 3.1644637 7.2859602 13.9617144 6.3561951 1.0858046 18.2784189
119 0.0001808 1.7864024 17.0777284 6.5433945 1.1176515 29.0983103
120 -1.5855418 4.5362184 17.0888968 6.5452120 1.1097148 29.2438647
121 -3.1801446 7.2867433 17.0764968 6.5468978 1.0917907 29.1653281
122 3.1662198 1.7846384 17.0905482 6.5347452 1.0984153 29.2693454
123 1.5835287 4.5394084 17.0894846 6.5424736 1.0814281 29.1422908
124 -0.0039357 7.2820696 17.0897645 6.5425603 1.1126952 29.3112316
125 6.3501383 1.7879108 17.0901004 6.5380762 1.1082602 29.2920338
126 4.7555640 4.5455740 17.0892327 6.5334362 1.1007552 29.2152425
127 3.1734249 7.2884743 17.0762728 6.5444832 1.1188055 29.1492718
--------------------------------------------------------------------------------
VACUUM CHARGE: 0.0535
VACUUM VOLUME: 560.7914
NUMBER OF ELECTRONS: 642.0000

Dear Graeme,

My apologies for the confusion. I will try to be as specific as possible, while keeping this short.
Usually, the electronic convergences during a Bader calculation would terminate well below the number of NELM steps assigned in the INCAR.
However, for this particular structure, it would not converge (despite producing the CHGCAR file), no matter how large of a NELM value that I assigned to the Bader calculation.

To be more clear, I have attached the stdout file of three separate Bader calculations for comparison.
https://drive.google.com/folderview?id= ... sp=sharing
I want to show that the Bader calculations would keep running until reaching the last NELM step for the same structure, using similar INCAR parameters.
The resulting CHGCAR that is produced after the final NELM step, however, is not to be trusted. I find that their charge values (adsorbate and substrate) are significantly varied.

Notwithstanding the existing situation, I have added an extra sublayer of oxygen atoms at the bottom of the substrate, as shown in the stdout and POSCAR files (see link below).
https://drive.google.com/file/d/0B7ym8d ... sp=sharing
I then performed a standard geometry optimization, before running a Bader calculation; the Bader calculation converged at the NELM step no. 61.

Additionally, I had the same issue with graphene on Al2O3(0001).
I have attached a couple of examples (NELM=120 vs NELM=1600) for reference.
https://drive.google.com/folderview?id= ... sp=sharing
The Bader calculation did not converge in the NELM=120 setup, but did converge at step no.187 in the NELM=1600 setup.

Please let me know if there is something that I missed elaborating?
Thank you in advance.

I don't see how convergence of the electronic structure in vasp has anything to do with the Bader calculations. There can certainly be such convergence problems and they are typically solved by changing the electronic structure optimizer or initial conditions (e.g. spin states). Again, I don't see how this is related to the Bader analysis.

Dear Graeme,

Thank you for the feedback!