[Wien] Slab convergence -- continuation
Lukasz Plucinski
pluto at physics.ucdavis.edu
Sun Sep 26 18:57:30 CEST 2010
Dear Laurence, Prof. Blaha,
Indeed the automatic R0 determination works when case.struct is built
from the scratch and the Z number is not provided in structgen, but only
the element symbol. This procedure produced for Au R0=0.000005, and for
Fe R0=0.00005. Thank you for clarifying this issue !!
So far I used default (spin up) for instgen. Do you mean that in
case.inst file I should use "unpolarized" Au for most atoms in Fe1Au20
slab, and e.g. "up" Au only for 2-3 Au atoms near the surface ? (see
below for example inputs for Au) Or maybe I should use "unpolarized" for
all Au atoms ?
I understand case.inst only provide the starting configuration ? Is
there a way to make some Au atoms permanently non-magnetic ?
In the meantime I am having problems with getting inversion symmetry in
my Fe/Au(001) slab. I created the Fe1Au19Fe1 slab with very precise
positions. I also tried to force the equivalent positions for all but
mid-slab Au atom... however, sgroup always finds the 99 (P4mm) group. I
believe the concept of my slab is correct because I was able to
reproduce the results of Li and Freeman JMMM 75, 201 (1988) for Fe1Au5
slab. I just paste this slab below, where theoretical Au bulk lattice
constant of 4.11 A was used. I will keep working on this, but maybe
there is some procedure I should use to get the inversion symmetry (to
get rid of the complex version of the program).
Regards,
Lukasz
Fe1Au5
P 6 99 P4mm
RELA
5.491924 5.491924 38.833887 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.99822737
MULT= 1 ISPLIT=-2
Au1 NPT= 781 R0=0.00000100 RMT= 2.5000 Z: 79.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.09986701
MULT= 1 ISPLIT=-2
Au2 NPT= 781 R0=0.00000100 RMT= 2.5000 Z: 79.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.00000000 Z=0.20051798
MULT= 1 ISPLIT=-2
Au3 NPT= 781 R0=0.00000100 RMT= 2.5000 Z: 79.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.50000000 Y=0.50000000 Z=0.30092062
MULT= 1 ISPLIT=-2
Au4 NPT= 781 R0=0.00000100 RMT= 2.5000 Z: 79.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.00000000 Y=0.00000000 Z=0.40114189
MULT= 1 ISPLIT=-2
Au5 NPT= 781 R0=0.00000100 RMT= 2.5000 Z: 79.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.50000000 Y=0.50000000 Z=0.91426158
MULT= 1 ISPLIT=-2
Fe1 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 26.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
Here is unpolarized Au for case.inst :
Xe 5
4, 3,3.0 N
4, 3,3.0 N
4,-4,4.0 N
4,-4,4.0 N
5, 2,2.0 N
5, 2,2.0 N
5,-3,3.0 N
5,-3,3.0 N
6,-1,0.5 N
6,-1,0.5 N
and here is "up" Au:
Xe 5
4, 3,3.0 N
4, 3,3.0 N
4,-4,4.0 N
4,-4,4.0 N
5, 2,2.0 N
5, 2,2.0 N
5,-3,3.0 N
5,-3,3.0 N
6,-1,1.0 N
6,-1,0.0 N
On 9/26/2010 4:10 PM, Laurence Marks wrote:
> 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.
>>
>
>
More information about the Wien
mailing list