[Wien] Analysis of a Monoclinic Case
Ghosh SUDDHASATTWA
ssghosh at igcar.gov.in
Fri Sep 17 08:38:38 CEST 2010
Dear Wien2k users,
I used parabolfit_lapw for the generation of ene and latparam files.
They are shown below
enter dimensionality (2-4) of fit:
4
Case.ene and Case.latparam generated
Enter dimension of fit (number of variable lattice parameters, 1-6):
4 fitcase 15 parameter
lowest data point: -134664.110624300 13.9128500000000
14.3827100000000 19.2903300000000 1.57100000000000
10 -134664.077969120 -134664.084662930
-134664.100280390 -134664.110624300 -134664.092133190
-134664.101505360 -134664.088632330 -134664.104153590
-134664.072152710 -134664.070812650
I INITIAL X(I) D(I)
1 -0.134664D+06 0.100D+01
2 0.100000D+00 0.600D+00
3 0.139129D+02 0.600D+00
4 0.100000D+00 0.600D+00
5 0.143827D+02 0.600D+00
6 0.100000D+00 0.600D+00
7 0.100000D+00 0.600D+00
8 0.192903D+02 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 0.926D-03
1 2 0.270D-03 0.71D+00 0.10D+01 0.4D-06 G -0.1D-06 0.2D+00
0.10D+01
2 4 0.154D-03 0.43D+00 0.68D+00 0.1D-06 G 0.7D-03 0.6D-01
0.10D+01
3 5 0.287D-05 0.98D+00 0.10D+01 0.5D-07 G -0.3D-03 0.2D-01
0.10D+01
4 7 0.509D-07 0.98D+00 0.97D+00 0.5D-08 G 0.2D-03 0.8D-02
0.10D+01
5 8 0.401D-07 0.21D+00 0.10D+01 0.2D-07 G 0.2D-06 0.1D-01
0.10D+01
6 9 0.378D-12 0.10D+01 0.10D+01 0.1D-08 G -0.2D-06 0.1D-02
0.10D+01
7 10 0.111D-19 0.10D+01 0.10D+01 0.4D-12 G -0.2D-12 0.5D-06
0.10D+01
8 11 0.882D-21 0.92D+00 0.10D+01 0.7D-15 G 0.2D-15 0.9D-09
0.10D+01
***** ABSOLUTE FUNCTION CONVERGENCE *****
FUNCTION 0.881881D-21 RELDX 0.706D-15
FUNC. EVALS 11 GRAD. EVALS 135
PRELDF 0.100D+01 NPRELDF 0.100D+01
I FINAL X(I) D(I) G(I)
1 -0.134664D+06 0.228D+01 -0.234D-10
2 0.354311D-01 0.103D+01 -0.344D-11
3 0.142289D+02 0.148D+00 -0.115D-11
4 0.418295D-01 0.250D+00 -0.296D-11
5 0.141725D+02 0.123D+00 -0.454D-12
6 0.556005D-01 0.293D+00 0.286D-11
7 0.261165D-01 0.266D+00 -0.477D-11
8 0.193965D+02 0.133D+00 -0.548D-12
9 0.209239D-01 0.424D+00 -0.122D-11
10 0.226712D-01 0.111D+00 -0.685D-12
11 0.949999D-01 0.168D-01 -0.924D-13
12 0.163384D+01 0.362D+00 -0.397D-11
13 0.243835D+00 0.105D+00 -0.820D-12
14 -0.202034D-01 0.338D-01 0.247D-12
15 0.111620D+00 0.324D-01 -0.240D-12
Parabolic equation of state: info 6
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
-134664.119038 0.035431 14.228905 0.041829
14.172487 0.055600 0.026117 19.396504
0.020924 0.022671 0.095000 1.633840
0.243835 -0.020203 0.111620
lattic parameters energy de(EOS)
13.640050 14.095060 18.904520 1.571000 -134664.077969
0.000000
13.367250 14.382710 19.290330 1.571000 -134664.084663
0.000000
13.640050 14.382710 19.290330 1.571000 -134664.100280
0.000000
13.912850 14.382710 19.290330 1.571000 -134664.110624
0.000000
13.640050 14.095060 19.290330 1.571000 -134664.092133
0.000000
13.367250 14.095060 19.290330 1.571000 -134664.072153
0.000000
13.367250 14.382710 18.904520 1.571000 -134664.070813
0.000000
Sigma: 0.000000
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
0.003u 0.001s 0:02.39 0.0% 0+0k 0+0io 9pf+0w
Now, can naybody help me in getting the 2D cuts or the energy surfaces.
Thank you
Suddhasattwa
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