[Wien] Energy converged but charge not converging for charged supercell
Ashwani Kumar
ashwani.ism at gmail.com
Mon Jun 8 00:32:48 CEST 2020
RMTs are Sr:2.05, Ti:1.70, Ta:1.80, O:1.55. For your reference,
structure file is attached.
6 k points in IBZ (ndiv:3, 3, 3), simple GGA calculation.
**"With expected RMTs for STO I don't expect rkmax=5.5 to be adequate"**
Yes Dr. Marks, I agree with you. 6.5 would have been ok. But i need EFG
values accurate to just 0.1 order and not 0.01 (considering the huge
computational time it will take to converge for rkmax:6.5).
**"and 4.0 is silly"**
I was trying to optimize structure first with lower rkmax and then with
actual rkmax. I got to know this method from various mailing list threads.
one shared here. However, with actual rkmax :DIS very very slow or i can
say not converging at all.
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00344.html
** i think your chemistry is wrong as well**
You must be saying this with the thought "why Ta will have +4 OS". My
reasoning: i just want to match my experimentally obtained EFG, asymmetry
parameter with the theoretical calculations. I also want to check existence
of different charge states of Ta in Strontium titanate. please see one such
study reported "coexistence of different charge states of Ta doped
monoclinic Hafnia."
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.82.165203
Procedure i followed till now 1. created 3x3x3 supercell of strontium
titanate, replaced one Ti with one Ta ; (2). :ENE & :DIS converged; (3).
force convergence and structure optimization (here noted EFG value); (4).
Made supercell a charged supercell (5). :ENE converged but :DIS not
converged.
Please let me know what should i do to make it converge. And i request you
to elaborate your thoughts if i m doing mistake somewhere,
thanking you,
A. kumar
On Mon, Jun 8, 2020 at 2:20 AM Laurence Marks <laurence.marks at gmail.com>
wrote:
> You are still not providing information. With expected RMTs for STO I
> don't expect rkmax=5.5 to be adequate, and 4.0 is silly. I think your
> chemistry is wrong as well.
>
> _____
> 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 Sun, Jun 7, 2020, 15:29 Ashwani Kumar <ashwani.ism at gmail.com> wrote:
>
>> 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
>>> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!AFiPfyQM8zguM3SP3oQzSO6Z3AFjFyj9MjzxIcoj4gzyO_zrgXHTxNtCisKneD01QdFMHA$>
>>>
>>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>>
>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!AFiPfyQM8zguM3SP3oQzSO6Z3AFjFyj9MjzxIcoj4gzyO_zrgXHTxNtCisKneD01QdFMHA$
>> SEARCH the MAILING-LIST at:
>> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AFiPfyQM8zguM3SP3oQzSO6Z3AFjFyj9MjzxIcoj4gzyO_zrgXHTxNtCisKneD3h9j-6Dw$
>>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200608/da51ea46/attachment.html>
-------------- next part --------------
STO_3
P 26
RELA
22.139511 22.139511 22.139511 90.000000 90.000000 90.000000
ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT=-2
Sr1 NPT= 781 R0=0.00001000 RMT= 2.0500 Z: 38.00000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -2: X=0.83382349 Y=0.50000000 Z=0.50000000
MULT= 4 ISPLIT= 8
-2: X=0.16617651 Y=0.50000000 Z=0.50000000
-2: X=0.50000000 Y=0.50000000 Z=0.83382349
-2: X=0.50000000 Y=0.50000000 Z=0.16617651
Sr2 NPT= 781 R0=0.00001000 RMT= 2.0500 Z: 38.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -3: X=0.50000000 Y=0.83374109 Z=0.50000000
MULT= 2 ISPLIT=-2
-3: X=0.50000000 Y=0.16625891 Z=0.50000000
Sr3 NPT= 781 R0=0.00001000 RMT= 2.0500 Z: 38.00000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -4: X=0.83227596 Y=0.16766030 Z=0.50000000
MULT= 8 ISPLIT= 8
-4: X=0.16772404 Y=0.83233970 Z=0.50000000
-4: X=0.16772404 Y=0.16766030 Z=0.50000000
-4: X=0.83227596 Y=0.83233970 Z=0.50000000
-4: X=0.50000000 Y=0.83233970 Z=0.16772404
-4: X=0.50000000 Y=0.16766030 Z=0.83227596
-4: X=0.50000000 Y=0.16766030 Z=0.16772404
-4: X=0.50000000 Y=0.83233970 Z=0.83227596
Sr4 NPT= 781 R0=0.00001000 RMT= 2.0500 Z: 38.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.16758964 Y=0.50000000 Z=0.83241036
MULT= 4 ISPLIT= 8
-5: X=0.83241036 Y=0.50000000 Z=0.16758964
-5: X=0.16758964 Y=0.50000000 Z=0.16758964
-5: X=0.83241036 Y=0.50000000 Z=0.83241036
Sr5 NPT= 781 R0=0.00001000 RMT= 2.0500 Z: 38.00000
LOCAL ROT MATRIX: 0.7071068 0.0000000-0.7071068
-0.0000000 1.0000000 0.0000000
0.7071068 0.0000000 0.7071068
ATOM -6: X=0.83030672 Y=0.16973807 Z=0.83030672
MULT= 8 ISPLIT= 8
-6: X=0.16969328 Y=0.83026193 Z=0.83030672
-6: X=0.16969328 Y=0.16973807 Z=0.16969328
-6: X=0.83030672 Y=0.83026193 Z=0.16969328
-6: X=0.16969328 Y=0.83026193 Z=0.16969328
-6: X=0.83030672 Y=0.16973807 Z=0.16969328
-6: X=0.16969328 Y=0.16973807 Z=0.83030672
-6: X=0.83030672 Y=0.83026193 Z=0.83030672
Sr6 NPT= 781 R0=0.00001000 RMT= 2.0500 Z: 38.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
1.0000000 0.0000000 0.0000000
0.0000000-0.7071068 0.7071068
ATOM -7: X=0.66621737 Y=0.66612311 Z=0.66621737
MULT= 8 ISPLIT= 8
-7: X=0.33378263 Y=0.33387689 Z=0.66621737
-7: X=0.33378263 Y=0.66612311 Z=0.33378263
-7: X=0.66621737 Y=0.33387689 Z=0.33378263
-7: X=0.66621737 Y=0.66612311 Z=0.33378263
-7: X=0.33378263 Y=0.33387689 Z=0.33378263
-7: X=0.66621737 Y=0.33387689 Z=0.66621737
-7: X=0.33378263 Y=0.66612311 Z=0.66621737
Ti7 NPT= 781 R0=0.00005000 RMT= 1.7000 Z: 22.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
1.0000000 0.0000000 0.0000000
0.0000000-0.7071068 0.7071068
ATOM -8: X=0.00000000 Y=0.66650197 Z=0.66654149
MULT= 8 ISPLIT= 8
-8: X=0.00000000 Y=0.33349803 Z=0.66654149
-8: X=0.00000000 Y=0.66650197 Z=0.33345851
-8: X=0.00000000 Y=0.33349803 Z=0.33345851
-8: X=0.66654149 Y=0.66650197 Z=0.00000000
-8: X=0.33345851 Y=0.66650197 Z=0.00000000
-8: X=0.66654149 Y=0.33349803 Z=0.00000000
-8: X=0.33345851 Y=0.33349803 Z=0.00000000
Ti8 NPT= 781 R0=0.00005000 RMT= 1.7000 Z: 22.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
ATOM -9: X=0.66655419 Y=0.00000000 Z=0.66655419
MULT= 4 ISPLIT= 8
-9: X=0.66655419 Y=0.00000000 Z=0.33344581
-9: X=0.33344581 Y=0.00000000 Z=0.66655419
-9: X=0.33344581 Y=0.00000000 Z=0.33344581
Ti9 NPT= 781 R0=0.00005000 RMT= 1.7000 Z: 22.00000
LOCAL ROT MATRIX: 0.7071068 0.0000000 0.7071068
0.0000000 1.0000000 0.0000000
-0.7071068 0.0000000 0.7071068
ATOM -10: X=0.33588346 Y=0.00000000 Z=0.00000000
MULT= 4 ISPLIT= 8
-10: X=0.66411654 Y=0.00000000 Z=0.00000000
-10: X=0.00000000 Y=0.00000000 Z=0.33588346
-10: X=0.00000000 Y=0.00000000 Z=0.66411654
Ti10 NPT= 781 R0=0.00005000 RMT= 1.7000 Z: 22.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -11: X=0.00000000 Y=0.33605010 Z=0.00000000
MULT= 2 ISPLIT=-2
-11: X=0.00000000 Y=0.66394990 Z=0.00000000
Ti11 NPT= 781 R0=0.00005000 RMT= 1.7000 Z: 22.00000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -12: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Ta12 NPT= 781 R0=0.00000500 RMT= 1.8000 Z: 73.00000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -13: X=0.50000000 Y=0.66628779 Z=0.66647531
MULT= 8 ISPLIT= 8
-13: X=0.50000000 Y=0.33371221 Z=0.66647531
-13: X=0.50000000 Y=0.66628779 Z=0.33352469
-13: X=0.50000000 Y=0.33371221 Z=0.33352469
-13: X=0.66647531 Y=0.66628779 Z=0.50000000
-13: X=0.33352469 Y=0.66628779 Z=0.50000000
-13: X=0.66647531 Y=0.33371221 Z=0.50000000
-13: X=0.33352469 Y=0.33371221 Z=0.50000000
O 13 NPT= 781 R0=0.00010000 RMT= 1.5500 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
ATOM -14: X=0.66662708 Y=0.50000000 Z=0.66662708
MULT= 4 ISPLIT= 8
-14: X=0.66662708 Y=0.50000000 Z=0.33337292
-14: X=0.33337292 Y=0.50000000 Z=0.66662708
-14: X=0.33337292 Y=0.50000000 Z=0.33337292
O 14 NPT= 781 R0=0.00010000 RMT= 1.5500 Z: 8.00000
LOCAL ROT MATRIX: 0.7071068 0.0000000 0.7071068
0.0000000 1.0000000 0.0000000
-0.7071068 0.0000000 0.7071068
ATOM -15: X=0.83344155 Y=0.00000000 Z=0.66682106
MULT= 8 ISPLIT= 8
-15: X=0.16655845 Y=0.00000000 Z=0.66682106
-15: X=0.16655845 Y=0.00000000 Z=0.33317894
-15: X=0.83344155 Y=0.00000000 Z=0.33317894
-15: X=0.66682106 Y=0.00000000 Z=0.16655845
-15: X=0.66682106 Y=0.00000000 Z=0.83344155
-15: X=0.33317894 Y=0.00000000 Z=0.83344155
-15: X=0.33317894 Y=0.00000000 Z=0.16655845
O 15 NPT= 781 R0=0.00010000 RMT= 1.5500 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -16: X=0.66693505 Y=0.83340944 Z=0.00000000
MULT= 8 ISPLIT= 8
-16: X=0.66693505 Y=0.16659056 Z=0.00000000
-16: X=0.33306495 Y=0.16659056 Z=0.00000000
-16: X=0.33306495 Y=0.83340944 Z=0.00000000
-16: X=0.00000000 Y=0.83340944 Z=0.33306495
-16: X=0.00000000 Y=0.16659056 Z=0.33306495
-16: X=0.00000000 Y=0.16659056 Z=0.66693505
-16: X=0.00000000 Y=0.83340944 Z=0.66693505
O 16 NPT= 781 R0=0.00010000 RMT= 1.5500 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -17: X=0.00000000 Y=0.66666252 Z=0.83372853
MULT= 8 ISPLIT= 8
-17: X=0.00000000 Y=0.66666252 Z=0.16627147
-17: X=0.00000000 Y=0.33333748 Z=0.16627147
-17: X=0.00000000 Y=0.33333748 Z=0.83372853
-17: X=0.83372853 Y=0.66666252 Z=0.00000000
-17: X=0.16627147 Y=0.66666252 Z=0.00000000
-17: X=0.16627147 Y=0.33333748 Z=0.00000000
-17: X=0.83372853 Y=0.33333748 Z=0.00000000
O 17 NPT= 781 R0=0.00010000 RMT= 1.5500 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
ATOM -18: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 2 ISPLIT= 8
-18: X=0.00000000 Y=0.00000000 Z=0.50000000
O 18 NPT= 781 R0=0.00010000 RMT= 1.5500 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -19: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT=-2
O 19 NPT= 781 R0=0.00010000 RMT= 1.5500 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -20: X=0.83247342 Y=0.00000000 Z=0.00000000
MULT= 4 ISPLIT= 8
-20: X=0.16752658 Y=0.00000000 Z=0.00000000
-20: X=0.00000000 Y=0.00000000 Z=0.83247342
-20: X=0.00000000 Y=0.00000000 Z=0.16752658
O 20 NPT= 781 R0=0.00010000 RMT= 1.5500 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -21: X=0.00000000 Y=0.83257367 Z=0.00000000
MULT= 2 ISPLIT=-2
-21: X=0.00000000 Y=0.16742633 Z=0.00000000
O 21 NPT= 781 R0=0.00010000 RMT= 1.5500 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -22: X=0.50000000 Y=0.33318455 Z=0.00000000
MULT= 4 ISPLIT= 8
-22: X=0.50000000 Y=0.66681545 Z=0.00000000
-22: X=0.00000000 Y=0.33318455 Z=0.50000000
-22: X=0.00000000 Y=0.66681545 Z=0.50000000
O 22 NPT= 781 R0=0.00010000 RMT= 1.5500 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -23: X=0.00000000 Y=0.50000000 Z=0.33319034
MULT= 4 ISPLIT= 8
-23: X=0.00000000 Y=0.50000000 Z=0.66680966
-23: X=0.33319034 Y=0.50000000 Z=0.00000000
-23: X=0.66680966 Y=0.50000000 Z=0.00000000
O 23 NPT= 781 R0=0.00010000 RMT= 1.5500 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -24: X=0.33332433 Y=0.00000000 Z=0.50000000
MULT= 4 ISPLIT= 8
-24: X=0.66667567 Y=0.00000000 Z=0.50000000
-24: X=0.50000000 Y=0.00000000 Z=0.66667567
-24: X=0.50000000 Y=0.00000000 Z=0.33332433
O 24 NPT= 781 R0=0.00010000 RMT= 1.5500 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -25: X=0.83324992 Y=0.66657206 Z=0.33335291
MULT=16 ISPLIT= 8
-25: X=0.16675008 Y=0.33342794 Z=0.33335291
-25: X=0.16675008 Y=0.66657206 Z=0.66664709
-25: X=0.83324992 Y=0.33342794 Z=0.66664709
-25: X=0.66664709 Y=0.33342794 Z=0.83324992
-25: X=0.33335291 Y=0.33342794 Z=0.16675008
-25: X=0.66664709 Y=0.66657206 Z=0.16675008
-25: X=0.33335291 Y=0.66657206 Z=0.83324992
-25: X=0.83324992 Y=0.33342794 Z=0.33335291
-25: X=0.16675008 Y=0.33342794 Z=0.66664709
-25: X=0.16675008 Y=0.66657206 Z=0.33335291
-25: X=0.83324992 Y=0.66657206 Z=0.66664709
-25: X=0.33335291 Y=0.66657206 Z=0.16675008
-25: X=0.33335291 Y=0.33342794 Z=0.83324992
-25: X=0.66664709 Y=0.66657206 Z=0.83324992
-25: X=0.66664709 Y=0.33342794 Z=0.16675008
O 25 NPT= 781 R0=0.00010000 RMT= 1.5500 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -26: X=0.33338312 Y=0.83308802 Z=0.66661688
MULT= 8 ISPLIT= 8
-26: X=0.33338312 Y=0.16691198 Z=0.33338312
-26: X=0.66661688 Y=0.16691198 Z=0.66661688
-26: X=0.66661688 Y=0.83308802 Z=0.33338312
-26: X=0.66661688 Y=0.83308802 Z=0.66661688
-26: X=0.33338312 Y=0.16691198 Z=0.66661688
-26: X=0.66661688 Y=0.16691198 Z=0.33338312
-26: X=0.33338312 Y=0.83308802 Z=0.33338312
O 26 NPT= 781 R0=0.00010000 RMT= 1.5500 Z: 8.00000
LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
0.0000000-0.7071068 0.7071068
16 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
3
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
4
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
5
0 0 1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
6
0 0-1 0.00000000
0 1 0-0.00000000
-1 0 0-0.00000000
7
0 0 1 0.00000000
0 1 0-0.00000000
-1 0 0 0.00000000
8
0 0-1 0.00000000
0-1 0 0.00000000
1 0 0-0.00000000
9
0 0 1 0.00000000
0-1 0 0.00000000
1 0 0-0.00000000
10
0 0-1 0.00000000
0 1 0-0.00000000
1 0 0-0.00000000
11
0 0 1 0.00000000
0 1 0-0.00000000
1 0 0-0.00000000
12
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
13
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
14
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
15
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
16
More information about the Wien
mailing list