[Wien] Energy converged but charge not converging for charged supercell
Ashwani Kumar
ashwani.ism at gmail.com
Sun Jun 7 22:28:50 CEST 2020
Hello Dr. Marks,
I could not explain myself due to 40 kb size limitation. I want to
calculate EFG, asymmetry parameter at Ta in Ta-doped Strontium titanate
(3x3x3) supercell. Replaced 1 Ti atom with Ta atom. SCF converged well for
neutral supercell (Ta in +4 OS). Then did force convergence and
minimization to obtain optimized structure. Now supercell is made charged
by adding 1e in *case.in2* and *case.inm *edited by adding 1.0 (for Ta=+5
OS). SCF (:DIS and :ENE) converged for rkmax=4.0 but :DIS is not converging
for rkmax=5.5. I wanted to speed up my calculation so initially started
with rkmax=4.0 and then with rkmax=5.5 for charged supercell.
thanking you,
A. kumar
On Sun, Jun 7, 2020 at 3:30 AM Laurence Marks <laurence.marks at gmail.com>
wrote:
> You have not provided enough information for anyone to guess. Basic info
> is described in the list recommendation, and include:
> 1) RMTs
> 2) K-points
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> _____
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Sat, Jun 6, 2020, 16:50 Ashwani Kumar <ashwani.ism at gmail.com> wrote:
>
>> hi.
>> SCF for charged supercell (added 1 electron in case.in2 & 1.0 in
>> case.inm) is not converging for rkmax 5.5. :ENE and :DIS shows energy
>> convergence but non convergence of charge distance. For rkmax 4.0 ,
>> both :ENE and :DIS converged. :ENE and :DIS outputs are attached for
>> your reference. please see 'super.scf" as the latest SCF in the file.
>> what could be the reason for non convergence of :DIS parameter and how
>> can i make it to converge.
>>
>> -A. kumar
>> _______________________________________________
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*********************CHARGED SUPERCELL, rkmax 4.0, kgen 150, ecut -6.5, vxc 13*****************
charged supercell.scf::DIS: CHARGE DISTANCE ( 0.6704804 for atom 12 spin 1) 0.1244926
charged supercell.scf::DIS: CHARGE DISTANCE ( 0.3888659 for atom 12 spin 1) 0.0927111
charged supercell.scf::DIS: CHARGE DISTANCE ( 0.2422254 for atom 12 spin 1) 0.0603737
charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0871727 for atom 12 spin 1) 0.0240639
charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0377790 for atom 12 spin 1) 0.0079717
charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0179753 for atom 12 spin 1) 0.0039629
charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0102552 for atom 12 spin 1) 0.0023311
charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0039891 for atom 8 spin 1) 0.0011625
charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0011438 for atom 12 spin 1) 0.0004224
charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0004955 for atom 12 spin 1) 0.0001989
charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0004350 for atom 11 spin 1) 0.0000913
charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0002947 for atom 11 spin 1) 0.0000612
charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0001701 for atom 10 spin 1) 0.0000322
charged supercell.scf::DIS: CHARGE DISTANCE ( 0.0000418 for atom 12 spin 1) 0.0000091
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########################Case.in2##############################################
TOT (TOT,FOR,QTL,EFG,FERMI)
-12.5 1096.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
0 0 2 0 4 0 4 4 6 0 6 4
0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4
0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4
0 0 2 0 4 0 4 4 6 0 6 4
0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6
0 0 2 0 4 0 4 4 6 0 6 4
0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4
0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
12.00 GMAX
NOFILE FILE/NOFILE write recprlist
######################################Case.in2#######################################
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######################case.inm#######################
MSR1 1.0 YES (BROYD/PRATT, BG charge (-1 for core hole), norm)
0.20 mixing FACTOR for BROYD/PRATT scheme
1.00 1.00 PW and CLM-scaling factors
9999 8 idum, HISTORY
###################Case.inm###########################
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**********Charged Supercell, rkmax 5.5, kgen 150, ecut -6.5, vxc 13***********************
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0671386 for atom 10 spin 1) 0.0174281
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0302730 for atom 7 spin 1) 0.0086047
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0188091 for atom 11 spin 1) 0.0045396
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0106750 for atom 12 spin 1) 0.0028549
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0104695 for atom 9 spin 1) 0.0020048
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0033680 for atom 9 spin 1) 0.0008197
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0022168 for atom 12 spin 1) 0.0005527
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0016702 for atom 12 spin 1) 0.0004025
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0012197 for atom 9 spin 1) 0.0003299
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0005517 for atom 9 spin 1) 0.0001523
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0010093 for atom 11 spin 1) 0.0001301
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002942 for atom 9 spin 1) 0.0000941
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002161 for atom 10 spin 1) 0.0000530
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002504 for atom 10 spin 1) 0.0000470
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002215 for atom 11 spin 1) 0.0000399
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002936 for atom 9 spin 1) 0.0000426
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002179 for atom 9 spin 1) 0.0000309
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002673 for atom 11 spin 1) 0.0000327
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002194 for atom 11 spin 1) 0.0000257
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002197 for atom 11 spin 1) 0.0000262
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002672 for atom 11 spin 1) 0.0000304
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002145 for atom 11 spin 1) 0.0000238
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002689 for atom 11 spin 1) 0.0000302
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002140 for atom 11 spin 1) 0.0000239
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002691 for atom 11 spin 1) 0.0000301
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002132 for atom 11 spin 1) 0.0000238
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002685 for atom 11 spin 1) 0.0000301
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002131 for atom 11 spin 1) 0.0000238
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002125 for atom 11 spin 1) 0.0000238
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002127 for atom 11 spin 1) 0.0000237
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002129 for atom 11 spin 1) 0.0000238
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002129 for atom 11 spin 1) 0.0000238
Charged_supercell.scf::DIS : CHARGE DISTANCE ( 0.0002128 for atom 11 spin 1) 0.0000238
*************************NEUTRAL SUPERCELL, rkmax 5.5, kgen 150, ecut -6.5, vxc 13**************
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.2041428 for atom 7 spin 1) 0.0836457
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0848862 for atom 5 spin 1) 0.0468475
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0698015 for atom 5 spin 1) 0.0274793
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0274447 for atom 7 spin 1) 0.0114315
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0298957 for atom 12 spin 1) 0.0100392
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0101597 for atom 12 spin 1) 0.0074449
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0084769 for atom 12 spin 1) 0.0052047
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0055073 for atom 9 spin 1) 0.0025292
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0039396 for atom 4 spin 1) 0.0017405
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0035472 for atom 7 spin 1) 0.0010369
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0022785 for atom 4 spin 1) 0.0008396
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0029954 for atom 4 spin 1) 0.0006573
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0030482 for atom 4 spin 1) 0.0006912
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0028107 for atom 4 spin 1) 0.0006011
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0010590 for atom 4 spin 1) 0.0002770
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0005559 for atom 12 spin 1) 0.0001959
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0003533 for atom 4 spin 1) 0.0001202
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0002944 for atom 4 spin 1) 0.0001002
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0003352 for atom 4 spin 1) 0.0001025
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0002907 for atom 4 spin 1) 0.0000996
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0001953 for atom 1 spin 1) 0.0000743
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0001635 for atom 12 spin 1) 0.0000596
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0001246 for atom 12 spin 1) 0.0000362
Neutral supercell.scf:: : CHARGE DISTANCE ( 0.0000695 for atom 12 spin 1) 0.0000199
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