[Wien] Slow convergence of charge

Tue Dec 16 10:51:24 CET 2014

May be that's the problem. I do not know. In my case when I am using MSR1a
from the start I have following first and last twenty iterations (total
iterations done 353)
In the beginning
 @apollo1:~/WIEN2k/BIFO/BIFOfm_opt.notConverged> grep  ':DIS'
BIFOfm_opt.scf |head -n 20
:DIS  :  CHARGE DISTANCE       ( 1.5480230 for atom    3 spin 2)
2.9889210
:DIS  :  CHARGE DISTANCE       ( 1.5211523 for atom    3 spin 2)
2.9706305
:DIS  :  CHARGE DISTANCE       ( 1.4962133 for atom    3 spin 2)
2.9509438
:DIS  :  CHARGE DISTANCE       ( 0.6611988 for atom    4 spin 2)
2.0199026
:DIS  :  CHARGE DISTANCE       ( 0.5130120 for atom    7 spin 1)
1.4996460
:DIS  :  CHARGE DISTANCE       ( 1.5855911 for atom    3 spin 2)
1.7547217
:DIS  :  CHARGE DISTANCE       ( 1.1743502 for atom    2 spin 2)
1.1403985
:DIS  :  CHARGE DISTANCE       ( 0.3870312 for atom    2 spin 1)
0.6587065
:DIS  :  CHARGE DISTANCE       ( 0.1511115 for atom    4 spin 1)
0.2916187
:DIS  :  CHARGE DISTANCE       ( 0.2536641 for atom    2 spin 2)
0.2954804
:DIS  :  CHARGE DISTANCE       ( 0.2437197 for atom    3 spin 2)
0.1877415
:DIS  :  CHARGE DISTANCE       ( 0.1295002 for atom    3 spin 2)
0.1272723
:DIS  :  CHARGE DISTANCE       ( 0.0542154 for atom    3 spin 1)
0.0736591
:DIS  :  CHARGE DISTANCE       ( 0.0454814 for atom    2 spin 2)
0.0537356
:DIS  :  CHARGE DISTANCE       ( 0.0162337 for atom    3 spin 2)
0.0281464
:DIS  :  CHARGE DISTANCE       ( 0.0198041 for atom    2 spin 1)
0.0298966
:DIS  :  CHARGE DISTANCE       ( 0.0262686 for atom    2 spin 1)
0.0336400
:DIS  :  CHARGE DISTANCE       ( 0.0365492 for atom    3 spin 2)
0.0221143
:DIS  :  CHARGE DISTANCE       ( 0.0289619 for atom    3 spin 2)
0.0288076
:DIS  :  CHARGE DISTANCE       ( 0.0174376 for atom    2 spin 2)
0.0222305
In the end
@apollo1:~/WIEN2k/BIFO/BIFOfm_opt.notConverged> grep  ':DIS' BIFOfm_opt.scf
|tail -n 20
:DIS  :  CHARGE DISTANCE       ( 0.1054874 for atom    2 spin 2)
0.0714634
:DIS  :  CHARGE DISTANCE       ( 0.1003643 for atom    2 spin 2)
0.0608582
:DIS  :  CHARGE DISTANCE       ( 0.0849702 for atom    2 spin 2)
0.0514840
:DIS  :  CHARGE DISTANCE       ( 0.0797474 for atom    2 spin 2)
0.0479970
:DIS  :  CHARGE DISTANCE       ( 0.1203651 for atom    2 spin 2)
0.0725206
:DIS  :  CHARGE DISTANCE       ( 0.0828833 for atom    2 spin 2)
0.0525715
:DIS  :  CHARGE DISTANCE       ( 0.0811741 for atom    2 spin 1)
0.0533448
:DIS  :  CHARGE DISTANCE       ( 0.0898734 for atom    2 spin 2)
0.0564758
:DIS  :  CHARGE DISTANCE       ( 0.0974421 for atom    2 spin 2)
0.0551581
:DIS  :  CHARGE DISTANCE       ( 0.1025940 for atom    2 spin 2)
0.0695913
:DIS  :  CHARGE DISTANCE       ( 0.1314433 for atom    2 spin 2)
0.0743636
:DIS  :  CHARGE DISTANCE       ( 0.1396134 for atom    2 spin 2)
0.0786278
:DIS  :  CHARGE DISTANCE       ( 0.1336743 for atom    2 spin 2)
0.0870412
:DIS  :  CHARGE DISTANCE       ( 0.1353683 for atom    2 spin 2)
0.0953073
:DIS  :  CHARGE DISTANCE       ( 0.1703568 for atom    2 spin 2)
0.1134655
:DIS  :  CHARGE DISTANCE       ( 0.1474875 for atom    2 spin 2)
0.1027440
:DIS  :  CHARGE DISTANCE       ( 0.1622389 for atom    2 spin 2)
0.1171635
:DIS  :  CHARGE DISTANCE       ( 0.1458801 for atom    2 spin 2)
0.1016285
:DIS  :  CHARGE DISTANCE       ( 0.1241104 for atom    2 spin 2)
0.0775826
:DIS  :  CHARGE DISTANCE       ( 0.1199086 for atom    2 spin 2)
0.0741725
 Clearly something is not right, but I don't know.
Cheers,

On 16 December 2014 at 14:30, Lyudmila Dobysheva <lyuka17 at mail.ru> wrote:
>
> On 16.12.2014 12:53, Shafqat Hussain Shah wrote:
>
>> Even if I do a simple scf calculation with
>> MSR1, the charge does not converge with -cc 0.001 for about 200
>> iterations.
>>
>
> Here I do not quite understand you: in the first letter you have written
> that you "have successfully optimized the volume and various ratios of
> lattice parameters of an orthorhombic system (Bi2Fe4O9) without any problem"
> So you must have the converged solution with the minimum energy at some
> set of lattice parameters. Why then you have large :DIS in the first
> iteration?
> Here is what I usually have in the end of the preliminary convergence (20
> iterations without MSR1a):
> :DIS:( 0.0124887 for atom 4 spin 1) 0.0030037
> :DIS:( 0.0050306 for atom 4 spin 1) 0.0021021
> :DIS:( 0.0054556 for atom 1 spin 1) 0.0019236
> :DIS:( 0.0211810 for atom 4 spin 1) 0.0046004
> :DIS:( 0.0183071 for atom 4 spin 1) 0.0025405
> And this is a beginning of MSRa procedure (21th and the next iterations):
> :DIS ( 0.0044783 for atom 4 spin 1) 0.0009972
> :DIS ( 0.0037457 for atom 4 spin 1) 0.0009896
> :DIS ( 0.0014455 for atom 2 spin 1) 0.0005299
> :DIS ( 0.0020608 for atom 3 spin 1) 0.0007989
>
>
> Best regards
>   Lyudmila Dobysheva
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-- 
Dr. Shafqat Hussain Shah
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