[Wien] how to extact lattice parameters from optimised lattice parameters
chin Sabsu
chinsabsu at yahoo.in
Fri Nov 17 07:29:43 CET 2017
With some more updates for the previous email which support my query.
As Peter Sir, explained [https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11268.html]
>From my fitted parameters:Fitparameter are
-29999.688055 0.058053 10.219548 0.060908
9.775200 0.096818 0.077741 9.925333
0.067440 0.111824 0.097182 1.569009
a, b and c should be 10.219548, 9.775200, 9.925333 which is not in according to original cell parameters.
So which parameters corresponds to which (a, b and C)?Where is optimised gamma angle?
I also have a look at a thread by Lyudmila:https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15957.html
Maybe I need to do more processing after parabolicfit_lapw "x eosfit6". Is it?. if I execute this command it asks various scales that I do not understand how to feed.
Hope now I have explained my case properly.
original cell parameters are:
MODE OF CALC=RELA unit=bohr
10.239436 9.890164 9.955946 90.000000 90.000000100.054845---------
4-D fit:
ZrO2.ene and ZrO2.latparam generated
Enter dimension of fit (number of variable lattice parameters, 1-6):
4 fitcase 15 parameter
lowest data point: -29999.6881764200 10.2394400000000
9.89016000000000 9.85639000000000 1.57100000000000
15 -29999.6878377200 -29999.6877191800
-29999.6858464200 -29999.6863159000 -29999.6872021600
-29999.6875578600 -29999.6870185300 -29999.6872224900
-29999.6842453600 -29999.6880479800 -29999.6839284600
-29999.6881764200 -29999.6837845700 -29999.6878214800
-29999.6879089900
I INITIAL X(I) D(I)
1 -0.299997D+05 0.100D+01
2 0.100000D+00 0.600D+00
3 0.102394D+02 0.600D+00
4 0.100000D+00 0.600D+00
5 0.989016D+01 0.600D+00
6 0.100000D+00 0.600D+00
7 0.100000D+00 0.600D+00
8 0.985639D+01 0.600D+00
9 0.100000D+00 0.600D+00
10 0.100000D+00 0.600D+00
11 0.100000D+00 0.100D+01
12 0.157100D+01 0.600D+00
13 0.100000D+00 0.100D+01
14 0.100000D+00 0.100D+01
15 0.100000D+00 0.100D+01
IT NF F RELDF PRELDF RELDX MODEL STPPAR D*STEP NPRELDF
0 1 0.575D-05
1 2 0.195D-05 0.66D+00 0.83D+00 0.4D-06 G -0.1D-08 0.5D-01 0.96D+00
2 3 0.102D-05 0.48D+00 0.51D+00 0.4D-06 G -0.1D-08 0.3D-01 0.10D+01
3 4 0.953D-06 0.64D-01 0.66D-01 0.3D-07 G -0.1D-08 0.8D-02 0.10D+01
4 8 0.951D-06 0.18D-02 0.18D-02 0.1D-07 G 0.1D-11 0.2D-02 0.10D+01
5 10 0.951D-06 0.11D-04 0.11D-04 0.2D-08 G 0.2D-10 0.2D-03 0.10D+01
6 11 0.951D-06 0.37D-07 0.38D-07 0.8D-09 G -0.2D-10 0.7D-04 0.10D+01
7 13 0.951D-06 0.89D-09 0.95D-09 0.1D-09 G-S -0.5D-06 0.9D-05 0.00D+00
8 200 0.951D-06-0.17D+00 0.55D-03 0.1D-07 G 0.1D-02 0.9D-03-0.18D-08
***** FUNCTION EVALUATION LIMIT *****
FUNCTION 0.951373D-06 RELDX 0.120D-07
FUNC. EVALS 200 GRAD. EVALS 120
PRELDF 0.545D-03 NPRELDF -0.183D-08
I FINAL X(I) D(I) G(I)
1 -0.299997D+05 0.100D+01 0.371D-08
2 0.580527D-01 0.212D-01 0.132D-10
3 0.102195D+02 0.304D-01 -0.859D-10
4 0.609081D-01 0.458D-01 0.797D-10
5 0.977520D+01 0.316D-01 -0.990D-10
6 0.968176D-01 0.168D-01 0.243D-10
7 0.777407D-01 0.396D-01 0.132D-10
8 0.992533D+01 0.398D-01 -0.907D-10
9 0.674404D-01 0.168D-01 0.614D-11
10 0.111824D+00 0.168D-01 0.135D-10
11 0.971825D-01 0.280D-01 0.148D-13
12 0.156901D+01 0.304D-01 -0.960D-10
13 0.987543D-01 0.280D-01 0.464D-12
14 0.116837D+00 0.280D-01 0.107D-11
15 0.962678D-01 0.280D-01 0.182D-12
Parabolic equation of state: info 9
E = x1 + x2(a-x3)^2
+ x4(b-x5)^2 + x6(a-x3)(b-x5)
+ x7(c-x8)^2 + x9(a-x3)(c-x8) + x10(b-x5)(c-x8)
+ x11(d-x12)^2 + x13(a-x3)(d-x12) + x14(b-x5)(d-x12) + x15(c-x8)(d-x12)
Fitparameter are
-29999.688055 0.058053 10.219548 0.060908
9.775200 0.096818 0.077741 9.925333
0.067440 0.111824 0.097182 1.569009
0.098754 0.116837 0.096268
lattic parameters energy de(EOS)
10.239440 9.791260 9.856390 1.571000 -29999.687838 -0.000000
10.137040 9.890160 9.955950 1.571000 -29999.687719 0.000259
10.239440 9.890160 9.955950 1.571000 -29999.685846 -0.000615
10.239440 9.890160 9.955950 1.571000 -29999.686316 -0.000146
10.137040 9.890160 9.955950 1.571000 -29999.687202 -0.000259
10.239440 9.791260 9.955950 1.571000 -29999.687558 -0.000245
10.239440 9.890160 9.856390 1.571000 -29999.687019 -0.000579
10.239440 9.890160 9.955950 1.571000 -29999.687222 0.000761
10.341830 9.890160 9.955950 1.571000 -29999.684245 0.000000
10.239440 9.791260 9.955950 1.571000 -29999.688048 0.000245
10.239440 9.989070 9.955950 1.571000 -29999.683928 0.000000
10.239440 9.890160 9.856390 1.571000 -29999.688176 0.000579
10.239440 9.890160 10.055510 1.571000 -29999.683785 0.000000
10.137040 9.791260 9.955950 1.571000 -29999.687821 -0.000000
10.137040 9.890160 9.856390 1.571000 -29999.687909 -0.000000
Sigma: 0.000369
Optionally create data points from fit function
Enter number of datapoints for your 4 dimensional Energy surface
NI=0 terminates; NI=1 will use 1 specific value in I-th component and allows to
generate 2D-cuts
0.0u 0.0s 0:00.01 0.0% 0+0k 0+8io 0pf+0w
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