[Wien] SCF convergence velocity
Torsten Andersen
thor at physik.uni-kl.de
Tue Mar 23 07:50:07 CET 2004
Dear Daniel Kmiec,
I have also done some calculations on Fe/W systems, and see the same
tendency. However, they usually converge after a few hundred iterations.
I do not really know any big "tricks", but I use a mixer factor of
0,15-0,25, usually, for charge convergence, in order not to get
"uniform" convergence. To me, it looks like W is causing the problem.
Best regards,
Torsten Andersen.
Daniel Kmiec wrote:
> Dear Wien2k users,
>
> First of all I want to thank you for all previous answers to my questions.
> Today I would like to ask about velocity of scf cycles. I'm calculating
> 88 atoms big system (Fe on W) and after something like 150 iterations,
> the charge convergence parameter equals to ~0.05 and it converges very
> slowly.
> I attached(I hope it is allowed) my struct file and a plot of charge
> convergence versus number of iteration. One can see that during ca 70
> iterations
> starting from 60 till 130 the parameter stays almost constant.
>
> I' doing spin polirized calculations, the RMT radius I've chosen is 2.45
> , I also reduced mixer factor to 0.01.
>
> Can you advice me how may I enhance the velocity of the scf cycles,
> maybe by adjusting some parameters, which I leave with defaults values?
>
> Best Regards
> Daniel Kmiec
>
>
> ------------------------------------------------------------------------
>
> FeW_110_24_10_2003_vacancy
> P LATTICE,NONEQUIV.ATOMS: 2347_Pmmm
> MODE OF CALC=RELA unit=ang
> 18.084686 25.575564 45.353445 90.000000 90.000000 90.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> W NPT= 781 R0=0.00000500 RMT= 2.4500 Z: 74.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.16666667 Y=0.16666667 Z=0.00000000
> MULT= 4 ISPLIT= 8
> -2: X=0.83333333 Y=0.83333333 Z=0.00000000
> -2: X=0.83333333 Y=0.16666667 Z=0.00000000
> -2: X=0.16666667 Y=0.83333333 Z=0.00000000
> W NPT= 781 R0=0.00000500 RMT= 2.4500 Z: 74.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.33333333 Y=0.00000000 Z=0.00000000
> MULT= 2 ISPLIT= 8
> -3: X=0.66666667 Y=0.00000000 Z=0.00000000
> W NPT= 781 R0=0.00000500 RMT= 2.4500 Z: 74.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 0.0000000 1.0000000 0.0000000
> -1.0000000 0.0000000 0.0000000
> ATOM -4: X=0.50000000 Y=0.16666667 Z=0.00000000
> MULT= 2 ISPLIT= 8
> -4: X=0.50000000 Y=0.83333333 Z=0.00000000
> W NPT= 781 R0=0.00000500 RMT= 2.4500 Z: 74.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -5: X=0.00000000 Y=0.33333333 Z=0.00000000
> MULT= 2 ISPLIT= 8
> -5: X=0.00000000 Y=0.66666667 Z=0.00000000
> W NPT= 781 R0=0.00000500 RMT= 2.4500 Z: 74.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -6: X=0.33333333 Y=0.33333333 Z=0.00000000
> MULT= 4 ISPLIT= 8
> -6: X=0.66666667 Y=0.66666667 Z=0.00000000
> -6: X=0.66666667 Y=0.33333333 Z=0.00000000
> -6: X=0.33333333 Y=0.66666667 Z=0.00000000
> W NPT= 781 R0=0.00000500 RMT= 2.4500 Z: 74.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.50000000 Y=0.50000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> W NPT= 781 R0=0.00000500 RMT= 2.4500 Z: 74.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -8: X=0.16666667 Y=0.50000000 Z=0.00000000
> MULT= 2 ISPLIT= 8
> -8: X=0.83333333 Y=0.50000000 Z=0.00000000
> W NPT= 781 R0=0.00000500 RMT= 2.4500 Z: 74.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 0.0000000 1.0000000 0.0000000
> -1.0000000 0.0000000 0.0000000
> ATOM -9: X=0.16666667 Y=0.00000000 Z=0.09400000
> MULT= 4 ISPLIT= 8
> -9: X=0.83333333 Y=0.00000000 Z=0.90600000
> -9: X=0.16666667 Y=0.00000000 Z=0.90600000
> -9: X=0.83333333 Y=0.00000000 Z=0.09400000
> W NPT= 781 R0=0.00000500 RMT= 2.4500 Z: 74.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -10: X=0.33333333 Y=0.16666667 Z=0.09400000
> MULT= 8 ISPLIT= 8
> -10: X=0.66666667 Y=0.83333333 Z=0.90600000
> -10: X=0.33333333 Y=0.16666667 Z=0.90600000
> -10: X=0.66666667 Y=0.83333333 Z=0.09400000
> -10: X=0.66666667 Y=0.16666667 Z=0.09400000
> -10: X=0.33333333 Y=0.83333333 Z=0.90600000
> -10: X=0.66666667 Y=0.16666667 Z=0.90600000
> -10: X=0.33333333 Y=0.83333333 Z=0.09400000
> W NPT= 781 R0=0.00000500 RMT= 2.4500 Z: 74.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -11: X=0.50000000 Y=0.00000000 Z=0.09400000
> MULT= 2 ISPLIT= 8
> -11: X=0.50000000 Y=0.00000000 Z=0.90600000
> W NPT= 781 R0=0.00000500 RMT= 2.4500 Z: 74.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -12: X=0.00000000 Y=0.16666667 Z=0.09400000
> MULT= 4 ISPLIT= 8
> -12: X=0.00000000 Y=0.83333333 Z=0.90600000
> -12: X=0.00000000 Y=0.16666667 Z=0.90600000
> -12: X=0.00000000 Y=0.83333333 Z=0.09400000
> W NPT= 781 R0=0.00000500 RMT= 2.4500 Z: 74.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -13: X=0.16666667 Y=0.33333333 Z=0.09400000
> MULT= 8 ISPLIT= 8
> -13: X=0.83333333 Y=0.66666667 Z=0.90600000
> -13: X=0.16666667 Y=0.33333333 Z=0.90600000
> -13: X=0.83333333 Y=0.66666667 Z=0.09400000
> -13: X=0.83333333 Y=0.33333333 Z=0.09400000
> -13: X=0.16666667 Y=0.66666667 Z=0.90600000
> -13: X=0.83333333 Y=0.33333333 Z=0.90600000
> -13: X=0.16666667 Y=0.66666667 Z=0.09400000
> W NPT= 781 R0=0.00000500 RMT= 2.4500 Z: 74.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -14: X=0.50000000 Y=0.33333333 Z=0.09400000
> MULT= 4 ISPLIT= 8
> -14: X=0.50000000 Y=0.66666667 Z=0.90600000
> -14: X=0.50000000 Y=0.33333333 Z=0.90600000
> -14: X=0.50000000 Y=0.66666667 Z=0.09400000
> W NPT= 781 R0=0.00000500 RMT= 2.4500 Z: 74.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -15: X=0.00000000 Y=0.50000000 Z=0.09400000
> MULT= 2 ISPLIT= 8
> -15: X=0.00000000 Y=0.50000000 Z=0.90600000
> W NPT= 781 R0=0.00000500 RMT= 2.4500 Z: 74.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -16: X=0.33333333 Y=0.50000000 Z=0.09400000
> MULT= 4 ISPLIT= 8
> -16: X=0.66666667 Y=0.50000000 Z=0.90600000
> -16: X=0.33333333 Y=0.50000000 Z=0.90600000
> -16: X=0.66666667 Y=0.50000000 Z=0.09400000
> W NPT= 781 R0=0.00000500 RMT= 2.4500 Z: 74.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -17: X=0.16666667 Y=0.16666667 Z=0.18800000
> MULT= 8 ISPLIT= 8
> -17: X=0.83333333 Y=0.83333333 Z=0.81200000
> -17: X=0.16666667 Y=0.16666667 Z=0.81200000
> -17: X=0.83333333 Y=0.83333333 Z=0.18800000
> -17: X=0.83333333 Y=0.16666667 Z=0.18800000
> -17: X=0.16666667 Y=0.83333333 Z=0.81200000
> -17: X=0.83333333 Y=0.16666667 Z=0.81200000
> -17: X=0.16666667 Y=0.83333333 Z=0.18800000
> Fe NPT= 781 R0=0.00005000 RMT= 2.4500 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -18: X=0.33333333 Y=0.00000000 Z=0.18800000
> MULT= 4 ISPLIT= 8
> -18: X=0.66666667 Y=0.00000000 Z=0.81200000
> -18: X=0.33333333 Y=0.00000000 Z=0.81200000
> -18: X=0.66666667 Y=0.00000000 Z=0.18800000
> Fe NPT= 781 R0=0.00005000 RMT= 2.4500 Z: 26.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -19: X=0.50000000 Y=0.16666667 Z=0.18800000
> MULT= 4 ISPLIT= 8
> -19: X=0.50000000 Y=0.83333333 Z=0.81200000
> -19: X=0.50000000 Y=0.16666667 Z=0.81200000
> -19: X=0.50000000 Y=0.83333333 Z=0.18800000
> Fe NPT= 781 R0=0.00005000 RMT= 2.4500 Z: 26.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -20: X=0.00000000 Y=0.33333333 Z=0.18800000
> MULT= 4 ISPLIT= 8
> -20: X=0.00000000 Y=0.66666667 Z=0.81200000
> -20: X=0.00000000 Y=0.33333333 Z=0.81200000
> -20: X=0.00000000 Y=0.66666667 Z=0.18800000
> Fe NPT= 781 R0=0.00005000 RMT= 2.4500 Z: 26.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -21: X=0.33333333 Y=0.33333333 Z=0.18800000
> MULT= 8 ISPLIT= 8
> -21: X=0.66666667 Y=0.66666667 Z=0.81200000
> -21: X=0.33333333 Y=0.33333333 Z=0.81200000
> -21: X=0.66666667 Y=0.66666667 Z=0.18800000
> -21: X=0.66666667 Y=0.33333333 Z=0.18800000
> -21: X=0.33333333 Y=0.66666667 Z=0.81200000
> -21: X=0.66666667 Y=0.33333333 Z=0.81200000
> -21: X=0.33333333 Y=0.66666667 Z=0.18800000
> Fe NPT= 781 R0=0.00005000 RMT= 2.4500 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -22: X=0.50000000 Y=0.50000000 Z=0.18800000
> MULT= 2 ISPLIT= 8
> -22: X=0.50000000 Y=0.50000000 Z=0.81200000
> Fe NPT= 781 R0=0.00005000 RMT= 2.4500 Z: 26.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -23: X=0.16666667 Y=0.50000000 Z=0.18800000
> MULT= 4 ISPLIT= 8
> -23: X=0.83333333 Y=0.50000000 Z=0.81200000
> -23: X=0.16666667 Y=0.50000000 Z=0.81200000
> -23: X=0.83333333 Y=0.50000000 Z=0.18800000
> Fe NPT= 781 R0=0.00005000 RMT= 2.4500 Z: 26.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 8 NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> 1
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> 2
> -1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0-1 0.0000000
> 3
> -1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 4
> 1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> 5
> 1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> 6
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0-1 0.0000000
> 7
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 8
>
>
> ------------------------------------------------------------------------
>
--
Dr. Torsten Andersen TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/ http://www.physik.uni-kl.de/
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