[Wien] Slab convergence -- continuation
Laurence Marks
L-marks at northwestern.edu
Sun Sep 26 16:10:52 CEST 2010
An additional comment/question -- did you use the default spin setting
in instgen_lapw? I wonder if you did, and that in the converged
density the Au is mainly non-polarized except slightly at the surface.
However, you started it with all the Au polarized and it will take
many iterations for the spin to come down to close to the correct
value, and only then will it converge.
If I am right, you can look at this in case.scfm (or case.scf) and,
next time, edit your case.inst by hand or use the option that allows
you to specify for each atom. Starting closer to the right spin
coupled with using a centro-symmetric cell will probably solve your
problems.
On Sat, Sep 25, 2010 at 5:33 PM, Laurence Marks
<L-marks at northwestern.edu> wrote:
> There is nothing wrong, it is converging slowly and my guess is that
> it will need 60-80 iterations as you currently have it modelled. If
> you have only run it for 20 iterations, do another 20 and use the -NI
> option so it keeps going. DO NOT RESTART from dstart.
>
> N.B., the forces are not meaningful unless you have "FOR" instead of
> "TOT" and the densities are much better converged than this.
>
> On Sat, Sep 25, 2010 at 5:14 PM, Lukasz Plucinski
> <pluto at physics.ucdavis.edu> wrote:
>> Dear Laurence, Prof. Blaha,
>>
>> 19 iterations with settings suggested by Prof. Blaha have passed (still with
>> complex version of the program), but I guess there are no signs of
>> convergence. I will keep working on this, and I am sure it will work at the
>> end, especially that I made big progress already :) Next step would be to
>> run smaller slab, like Fe1Au10, and try the non-complex version.
>>
>> In any case I decided to paste the output of the grep file you have proposed
>> - maybe you will immediately see some obvious problem (Fe is atom 21 and it
>> connects to Au atom 1). At the end I also print the forces for the last
>> iteration and forces for Fe atom over the 19 iterations - maybe those are
>> too high...
>>
>> lplucin at iff187:Fe1Au20% grep -e :DIR -e GREED -e :FRMS -e :ENE -e :CHARG -e
>> PRATT -e :DIS -e "MIXING SC" -e PLANE *.scf $1
>> :DIS : CHARGE DISTANCE ( 1.8369011 for atom 21 spin 2)
>> 0.7633234
>> :PLANE: INTERSTITIAL TOTAL 118.34106 DISTAN 0.118D+01 %
>> :CHARG: CLM CHARGE TOTAL 83.39867 DISTAN 0.136D+01 %
>> PRATT MIXING SCHEME WITH 0.025
>> :ENE : ********** TOTAL ENERGY IN Ry = -764461.70817746
>> :DIS : CHARGE DISTANCE ( 3.4564629 for atom 1 spin 2)
>> 1.8459239
>> :PLANE: INTERSTITIAL TOTAL 115.72078 DISTAN 0.110D+01 %
>> :CHARG: CLM CHARGE TOTAL 83.39736 DISTAN 0.376D+01 %
>> :DIRM : MEMORY 1/8 RESCALE 2.905 RED 2.494 PRED 1.000 NEXT 0.367
>> :DIRP : |BROYD|= 0.747D-01 |PRATT|= 0.155D+00 ANGLE= 163.0 DEGREES
>> :DIRB : |BROYD|= 0.254D+00 |PRATT|= 0.921D+00 ANGLE= 55.5 DEGREES
>> MSEC1 MIXING SCHEME WITH 0.015
>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -764479.28101496
>> :DIS : CHARGE DISTANCE ( 1.9111839 for atom 21 spin 2)
>> 0.9887058
>> :PLANE: INTERSTITIAL TOTAL 116.39701 DISTAN 0.116D+01 %
>> :CHARG: CLM CHARGE TOTAL 83.39749 DISTAN 0.173D+01 %
>> :DIRM : MEMORY 2/8 RESCALE 2.838 RED 0.487 PRED 0.367 NEXT 0.748
>> :DIRP : |BROYD|= 0.183D+00 |PRATT|= 0.321D+00 ANGLE= 3.9 DEGREES
>> :DIRB : |BROYD|= 0.378D+00 |PRATT|= 0.896D+00 ANGLE= 38.8 DEGREES
>> MSEC1 MIXING SCHEME WITH 0.030
>> :ENE : ********** TOTAL ENERGY IN Ry = -764463.27396102
>> :DIS : CHARGE DISTANCE ( 2.0879620 for atom 21 spin 2)
>> 1.1862428
>> :PLANE: INTERSTITIAL TOTAL 114.65422 DISTAN 0.115D+01 %
>> :CHARG: CLM CHARGE TOTAL 83.39637 DISTAN 0.200D+01 %
>> :DIRM : MEMORY 3/8 RESCALE 2.865 RED 1.133 PRED 0.748 NEXT 0.661
>> :DIRP : |BROYD|= 0.313D-01 |PRATT|= 0.280D+00 ANGLE= 172.8 DEGREES
>> :DIRB : |BROYD|= 0.639D-01 |PRATT|= 0.897D+00 ANGLE= 124.3 DEGREES
>> MSEC1 MIXING SCHEME WITH 0.026
>> :ENE : ********** TOTAL ENERGY IN Ry = -764465.27438637
>> :DIS : CHARGE DISTANCE ( 1.9582611 for atom 21 spin 2)
>> 1.0047914
>> :PLANE: INTERSTITIAL TOTAL 114.94778 DISTAN 0.116D+01 %
>> :CHARG: CLM CHARGE TOTAL 83.39654 DISTAN 0.172D+01 %
>> :DIRM : MEMORY 4/8 RESCALE 2.835 RED 0.874 PRED 0.661 NEXT 0.648
>> :DIRP : |BROYD|= 0.637D+00 |PRATT|= 0.320D+00 ANGLE= 4.9 DEGREES
>> :DIRB : |BROYD|= 0.121D+01 |PRATT|= 0.896D+00 ANGLE= 39.2 DEGREES
>> MSEC1 MIXING SCHEME WITH 0.030
>> :ENE : ********** TOTAL ENERGY IN Ry = -764463.63839698
>> :DIS : CHARGE DISTANCE ( 2.3237103 for atom 21 spin 2)
>> 1.7790288
>> :PLANE: INTERSTITIAL TOTAL 108.90635 DISTAN 0.114D+01 %
>> :CHARG: CLM CHARGE TOTAL 83.39379 DISTAN 0.297D+01 %
>> :DIRM : MEMORY 5/8 RESCALE 2.939 RED 1.644 PRED 0.648 NEXT 0.385
>> :DIRP : |BROYD|= 0.488D-02 |PRATT|= 0.188D+00 ANGLE= 86.6 DEGREES
>> :DIRB : |BROYD|= 0.870D-01 |PRATT|= 0.900D+00 ANGLE= 53.0 DEGREES
>> MSEC1 MIXING SCHEME WITH 0.018
>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -764472.65423111
>> :DIS : CHARGE DISTANCE ( 0.6292669 for atom 2 spin 2)
>> 0.7338108
>> :PLANE: INTERSTITIAL TOTAL 108.91944 DISTAN 0.115D+01 %
>> :CHARG: CLM CHARGE TOTAL 83.39367 DISTAN 0.962D+00 %
>> :DIRM : MEMORY 6/8 RESCALE 2.760 RED 0.375 PRED 0.385 NEXT 0.785
>> :DIRP : |BROYD|= 0.304D+00 |PRATT|= 0.356D+00 ANGLE= 3.3 DEGREES
>> :DIRB : |BROYD|= 0.453D+00 |PRATT|= 0.673D+00 ANGLE= 35.6 DEGREES
>> MSEC1 MIXING SCHEME WITH 0.037
>> :ENE : ********** TOTAL ENERGY IN Ry = -764462.68273654
>> :DIS : CHARGE DISTANCE ( 1.4736987 for atom 21 spin 2)
>> 0.7422774
>> :PLANE: INTERSTITIAL TOTAL 106.01865 DISTAN 0.113D+01 %
>> :CHARG: CLM CHARGE TOTAL 83.39239 DISTAN 0.215D+01 %
>> :DIRM : MEMORY 7/8 RESCALE 2.806 RED 1.952 PRED 0.785 NEXT 0.410
>> :DIRP : |BROYD|= 0.290D+00 |PRATT|= 0.178D+00 ANGLE= 175.8 DEGREES
>> :DIRB : |BROYD|= 0.438D+00 |PRATT|= 0.676D+00 ANGLE= 110.2 DEGREES
>> MSEC1 MIXING SCHEME WITH 0.019
>> :ENE : ********** TOTAL ENERGY IN Ry = -764463.06753755
>> :DIS : CHARGE DISTANCE ( 1.3977454 for atom 21 spin 2)
>> 0.6630361
>> :PLANE: INTERSTITIAL TOTAL 108.75537 DISTAN 0.115D+01 %
>> :CHARG: CLM CHARGE TOTAL 83.39365 DISTAN 0.158D+01 %
>> :DIRM : MEMORY 8/8 RESCALE 2.793 RED 0.761 PRED 0.410 NEXT 0.520
>> :DIRP : |BROYD|= 0.579D+00 |PRATT|= 0.243D+00 ANGLE= 2.6 DEGREES
>> :DIRB : |BROYD|= 0.102D+01 |PRATT|= 0.676D+00 ANGLE= 73.8 DEGREES
>> MSEC1 MIXING SCHEME WITH 0.025
>> :ENE : ********** TOTAL ENERGY IN Ry = -764461.86144927
>> :DIS : CHARGE DISTANCE ( 1.5359856 for atom 21 spin 2)
>> 0.6783981
>> :PLANE: INTERSTITIAL TOTAL 103.24631 DISTAN 0.114D+01 %
>> :CHARG: CLM CHARGE TOTAL 83.39129 DISTAN 0.217D+01 %
>> :DIRM : MEMORY 8/8 RESCALE 2.901 RED 1.321 PRED 0.520 NEXT 0.404
>> :DIRP : |BROYD|= 0.111D+00 |PRATT|= 0.179D+00 ANGLE= 5.0 DEGREES
>> :DIRB : |BROYD|= 0.438D+00 |PRATT|= 0.679D+00 ANGLE= 94.5 DEGREES
>> MSEC1 MIXING SCHEME WITH 0.019
>> :ENE : ********** TOTAL ENERGY IN Ry = -764462.76680261
>> :DIS : CHARGE DISTANCE ( 1.5635417 for atom 21 spin 2)
>> 0.6769593
>> :PLANE: INTERSTITIAL TOTAL 102.21850 DISTAN 0.113D+01 %
>> :CHARG: CLM CHARGE TOTAL 83.39069 DISTAN 0.218D+01 %
>> :DIRM : MEMORY 8/8 RESCALE 2.856 RED 1.003 PRED 0.404 NEXT 0.393
>> :DIRP : |BROYD|= 0.741D-01 |PRATT|= 0.173D+00 ANGLE= 10.2 DEGREES
>> :DIRB : |BROYD|= 0.550D+00 |PRATT|= 0.678D+00 ANGLE= 67.7 DEGREES
>> MSEC1 MIXING SCHEME WITH 0.019
>> :ENE : ********** TOTAL ENERGY IN Ry = -764462.80353390
>> :DIS : CHARGE DISTANCE ( 1.3885591 for atom 21 spin 2)
>> 0.6168273
>> :PLANE: INTERSTITIAL TOTAL 101.58134 DISTAN 0.114D+01 %
>> :CHARG: CLM CHARGE TOTAL 83.39058 DISTAN 0.127D+01 %
>> :DIRM : MEMORY 8/8 RESCALE 2.826 RED 0.617 PRED 0.393 NEXT 0.453
>> :DIRP : |BROYD|= 0.333D+01 |PRATT|= 0.278D+00 ANGLE= 3.0 DEGREES
>> :DIRB : |BROYD|= 0.506D+01 |PRATT|= 0.678D+00 ANGLE= 66.0 DEGREES
>> MSEC1 MIXING SCHEME WITH 0.030
>> :ENE : ********** TOTAL ENERGY IN Ry = -764461.99355790
>> :DIS : CHARGE DISTANCE ( 1.1568872 for atom 14 spin 2)
>> 0.6685332
>> :PLANE: INTERSTITIAL TOTAL 73.66428 DISTAN 0.100D+01 %
>> :CHARG: CLM CHARGE TOTAL 83.37899 DISTAN 0.113D+01 %
>> :DIRM : MEMORY 8/8 RESCALE 2.827 RED 0.851 PRED 0.453 NEXT 0.536
>> :DIRP : |BROYD|= 0.568D-01 |PRATT|= 0.208D+00 ANGLE= 8.8 DEGREES
>> :DIRB : |BROYD|= 0.242D+00 |PRATT|= 0.678D+00 ANGLE= 65.5 DEGREES
>> MSEC1 MIXING SCHEME WITH 0.036
>> :ENE : ********** TOTAL ENERGY IN Ry = -764462.86242784
>> :DIS : CHARGE DISTANCE ( 1.4264538 for atom 21 spin 2)
>> 0.4879323
>> :PLANE: INTERSTITIAL TOTAL 73.25877 DISTAN 0.999D+00 %
>> :CHARG: CLM CHARGE TOTAL 83.37952 DISTAN 0.123D+01 %
>> :DIRM : MEMORY 8/8 RESCALE 2.868 RED 1.083 PRED 0.536 NEXT 0.385
>> :DIRP : |BROYD|= 0.227D+01 |PRATT|= 0.193D+00 ANGLE= 5.2 DEGREES
>> :DIRB : |BROYD|= 0.315D+01 |PRATT|= 0.679D+00 ANGLE= 69.6 DEGREES
>> MSEC1 MIXING SCHEME WITH 0.033
>> :ENE : ********** TOTAL ENERGY IN Ry = -764461.97659644
>> :DIS : CHARGE DISTANCE ( 1.6982287 for atom 21 spin 2)
>> 0.5405554
>> :PLANE: INTERSTITIAL TOTAL 59.47974 DISTAN 0.742D+00 %
>> :CHARG: CLM CHARGE TOTAL 83.37338 DISTAN 0.204D+01 %
>> :DIRM : MEMORY 8/8 RESCALE 2.915 RED 1.595 PRED 0.385 NEXT 0.206
>> :DIRP : |BROYD|= 0.140D+01 |PRATT|= 0.743D-01 ANGLE= 7.8 DEGREES
>> :DIRB : |BROYD|= 0.190D+01 |PRATT|= 0.680D+00 ANGLE= 71.7 DEGREES
>> MSEC1 MIXING SCHEME WITH 0.021
>> :ENE : ********** TOTAL ENERGY IN Ry = -764462.61304845
>> :DIS : CHARGE DISTANCE ( 1.4697547 for atom 21 spin 2)
>> 0.4979709
>> :PLANE: INTERSTITIAL TOTAL 53.21152 DISTAN 0.524D+00 %
>> :CHARG: CLM CHARGE TOTAL 83.37088 DISTAN 0.129D+01 %
>> :DIRM : MEMORY 8/8 RESCALE 3.211 RED 0.632 PRED 0.206 NEXT 0.429
>> :DIRP : |BROYD|= 0.132D+00 |PRATT|= 0.819D-01 ANGLE= 161.5 DEGREES
>> :DIRB : |BROYD|= 0.491D+00 |PRATT|= 0.681D+00 ANGLE= 64.0 DEGREES
>> MSEC1 MIXING SCHEME WITH 0.033
>> :ENE : ********** TOTAL ENERGY IN Ry = -764462.19383195
>> :DIS : CHARGE DISTANCE ( 2.2846737 for atom 2 spin 2)
>> 0.9802665
>> :PLANE: INTERSTITIAL TOTAL 53.64758 DISTAN 0.517D+00 %
>> :CHARG: CLM CHARGE TOTAL 83.37173 DISTAN 0.245D+01 %
>> :DIRM : MEMORY 8/8 RESCALE 3.366 RED 1.894 PRED 0.429 NEXT 0.216
>> :DIRP : |BROYD|= 0.320D-01 |PRATT|= 0.450D-01 ANGLE= 142.6 DEGREES
>> :DIRB : |BROYD|= 0.240D+00 |PRATT|= 0.681D+00 ANGLE= 92.6 DEGREES
>> MSEC1 MIXING SCHEME WITH 0.017
>> :ENE : ********** TOTAL ENERGY IN Ry = -764465.78776379
>> :DIS : CHARGE DISTANCE ( 2.0226278 for atom 2 spin 2)
>> 0.7593622
>> :PLANE: INTERSTITIAL TOTAL 53.76097 DISTAN 0.530D+00 %
>> :CHARG: CLM CHARGE TOTAL 83.37277 DISTAN 0.180D+01 %
>> :DIRM : MEMORY 8/8 RESCALE 3.627 RED 0.735 PRED 0.216 NEXT 0.318
>> :DIRP : |BROYD|= 0.174D+00 |PRATT|= 0.679D-01 ANGLE= 18.9 DEGREES
>> :DIRB : |BROYD|= 0.600D+00 |PRATT|= 0.681D+00 ANGLE= 89.4 DEGREES
>> MSEC1 MIXING SCHEME WITH 0.023
>> :ENE : ********** TOTAL ENERGY IN Ry = -764463.66314145
>> :DIS : CHARGE DISTANCE ( 1.7094630 for atom 21 spin 2)
>> 0.7114884
>> :PLANE: INTERSTITIAL TOTAL 53.15388 DISTAN 0.497D+00 %
>> :CHARG: CLM CHARGE TOTAL 83.37101 DISTAN 0.220D+01 %
>> :DIRM : MEMORY 8/8 RESCALE 3.839 RED 1.225 PRED 0.318 NEXT 0.208
>> :DIRP : |BROYD|= 0.111D+01 |PRATT|= 0.544D-01 ANGLE= 19.6 DEGREES
>> :DIRB : |BROYD|= 0.140D+01 |PRATT|= 0.682D+00 ANGLE= 72.8 DEGREES
>> MSEC1 MIXING SCHEME WITH 0.019
>> :ENE : ********** TOTAL ENERGY IN Ry = -764464.34795513
>>
>
>
> --
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> Chair, Commission on Electron Crystallography of IUCR
> www.numis.northwestern.edu/
> Electron crystallography is the branch of science that uses electron
> scattering and imaging to study the structure of matter.
>
--
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.
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