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<DIV><SPAN class=724163506-17092010>Dear Wien2k users, </SPAN></DIV>
<DIV><SPAN class=724163506-17092010>I used parabolfit_lapw for the generation of
ene and latparam files. </SPAN></DIV>
<DIV><SPAN class=724163506-17092010>They are shown below </SPAN></DIV>
<DIV><SPAN class=724163506-17092010></SPAN> </DIV>
<DIV>enter dimensionality (2-4) of fit:<BR>4<BR><SPAN
class=724163506-17092010>Case</SPAN>.ene and <SPAN
class=724163506-17092010>Case</SPAN>.latparam generated<BR> Enter dimension
of fit (number of variable lattice parameters,
1-6):<BR> 4
fitcase 15
parameter<BR> lowest data point:
-134664.110624300
13.9128500000000<BR>
14.3827100000000
19.2903300000000
1.57100000000000<BR>
10 -134664.077969120
-134664.084662930<BR>
-134664.100280390
-134664.110624300
-134664.092133190<BR>
-134664.101505360
-134664.088632330
-134664.104153590<BR>
-134664.072152710 -134664.070812650</DIV>
<DIV> </DIV>
<DIV> I INITIAL
X(I) D(I)</DIV>
<DIV> </DIV>
<DIV> 1
-0.134664D+06 0.100D+01<BR>
2 0.100000D+00
0.600D+00<BR> 3
0.139129D+02 0.600D+00<BR>
4 0.100000D+00
0.600D+00<BR> 5
0.143827D+02 0.600D+00<BR>
6 0.100000D+00
0.600D+00<BR> 7
0.100000D+00 0.600D+00<BR>
8 0.192903D+02
0.600D+00<BR> 9
0.100000D+00 0.600D+00<BR>
10 0.100000D+00
0.600D+00<BR> 11
0.100000D+00 0.100D+01<BR>
12 0.157100D+01
0.600D+00<BR> 13
0.100000D+00 0.100D+01<BR>
14 0.100000D+00
0.100D+01<BR> 15
0.100000D+00 0.100D+01</DIV>
<DIV> IT NF
F RELDF PRELDF
RELDX MODEL STPPAR D*STEP NPRELDF</DIV>
<DIV> </DIV>
<DIV> 0 1
0.926D-03<BR> 1 2 0.270D-03 0.71D+00
0.10D+01 0.4D-06 G -0.1D-06 0.2D+00
0.10D+01<BR> 2 4 0.154D-03 0.43D+00
0.68D+00 0.1D-06 G 0.7D-03 0.6D-01
0.10D+01<BR> 3 5 0.287D-05 0.98D+00
0.10D+01 0.5D-07 G -0.3D-03 0.2D-01
0.10D+01<BR> 4 7 0.509D-07 0.98D+00
0.97D+00 0.5D-08 G 0.2D-03 0.8D-02
0.10D+01<BR> 5 8 0.401D-07 0.21D+00
0.10D+01 0.2D-07 G 0.2D-06 0.1D-01
0.10D+01<BR> 6 9 0.378D-12 0.10D+01
0.10D+01 0.1D-08 G -0.2D-06 0.1D-02
0.10D+01<BR> 7 10 0.111D-19 0.10D+01
0.10D+01 0.4D-12 G -0.2D-12 0.5D-06
0.10D+01<BR> 8 11 0.882D-21 0.92D+00
0.10D+01 0.7D-15 G 0.2D-15 0.9D-09 0.10D+01</DIV>
<DIV> </DIV>
<DIV> ***** ABSOLUTE FUNCTION CONVERGENCE *****</DIV>
<DIV> </DIV>
<DIV> FUNCTION 0.881881D-21
RELDX 0.706D-15<BR> FUNC.
EVALS
11 GRAD.
EVALS
135<BR> PRELDF
0.100D+01 NPRELDF
0.100D+01</DIV>
<DIV> </DIV>
<DIV> I FINAL
X(I)
D(I) G(I)</DIV>
<DIV> </DIV>
<DIV> 1
-0.134664D+06 0.228D+01
-0.234D-10<BR> 2
0.354311D-01 0.103D+01
-0.344D-11<BR> 3
0.142289D+02 0.148D+00
-0.115D-11<BR> 4
0.418295D-01 0.250D+00
-0.296D-11<BR> 5
0.141725D+02 0.123D+00
-0.454D-12<BR> 6
0.556005D-01 0.293D+00
0.286D-11<BR> 7
0.261165D-01 0.266D+00
-0.477D-11<BR> 8
0.193965D+02 0.133D+00
-0.548D-12<BR> 9
0.209239D-01 0.424D+00
-0.122D-11<BR> 10
0.226712D-01 0.111D+00
-0.685D-12<BR> 11
0.949999D-01 0.168D-01
-0.924D-13<BR> 12
0.163384D+01 0.362D+00
-0.397D-11<BR> 13
0.243835D+00 0.105D+00
-0.820D-12<BR> 14
-0.202034D-01 0.338D-01
0.247D-12<BR> 15
0.111620D+00 0.324D-01
-0.240D-12<BR> Parabolic equation of
state:
info 6<BR> E =
x1 + x2(a-x3)^2<BR> + x4(b-x5)^2 +
x6(a-x3)(b-x5)<BR> + x7(c-x8)^2 +
x9(a-x3)(c-x8) + x10(b-x5)(c-x8)<BR> +
x11(d-x12)^2 + x13(a-x3)(d-x12) + x14(b-x5)(d-x12) +
x15(c-x8)(d-x12)<BR>Fitparameter are<BR>
-134664.119038
0.035431
14.228905 0.041829</DIV>
<DIV> </DIV>
<DIV>
14.172487
0.055600
0.026117 19.396504</DIV>
<DIV> </DIV>
<DIV>
0.020924
0.022671
0.095000 1.633840</DIV>
<DIV> </DIV>
<DIV>
0.243835
-0.020203
0.111620<BR> lattic
parameters
energy
de(EOS)<BR>
13.640050 14.095060
18.904520 1.571000 -134664.077969<BR>
0.000000<BR>
13.367250 14.382710
19.290330 1.571000 -134664.084663<BR>
0.000000<BR>
13.640050 14.382710
19.290330 1.571000 -134664.100280<BR>
0.000000<BR>
13.912850 14.382710
19.290330 1.571000 -134664.110624<BR>
0.000000<BR>
13.640050 14.095060
19.290330 1.571000 -134664.092133<BR>
0.000000</DIV>
<DIV> 13.367250
14.095060
19.290330 1.571000 -134664.072153<BR>
0.000000<BR>
13.367250 14.382710
18.904520 1.571000 -134664.070813<BR>
0.000000<BR>
Sigma:
0.000000<BR> Optionally create data points from fit function<BR> Enter
number of datapoints for
your 4 dimensional
Energy surface<BR> NI=0 terminates; NI=1 will use 1 specific value in I-th
component and allows to<BR> generate 2D-cuts<BR>0.003u 0.001s 0:02.39
0.0% 0+0k 0+0io 9pf+0w</DIV>
<DIV> </DIV>
<DIV><SPAN class=724163506-17092010>Now, can naybody help me in getting the 2D
cuts or the energy surfaces. </SPAN></DIV>
<DIV><SPAN class=724163506-17092010>Thank you </SPAN></DIV>
<DIV><SPAN class=724163506-17092010></SPAN> </DIV>
<DIV><SPAN class=724163506-17092010>Suddhasattwa </SPAN></DIV></BODY></HTML>