<div dir="ltr">Dear All<br>I have trouble in extracting the optimized lattice parameters (a,b c) from my optimized structures using option 6 plus MSR1a.<br>My system of interest has an orthorhombic structure. I want to simultaneously optimize its volume and internal atomic positions. I have used option 6 (with number of structures 10 at 1% change) of the optimizer plus MSR1a with default parameters in case.inM. All the 10 structures are geometry optimized well and forces on atoms are less than the tolerances. Then I used the command<br>parabolfit_lapw -t 3 -f BIFOfm -scf *abc*.scf<br>to fit the data as shown in the end.<br>My question ; what is the best way to extract the optimized lattice parameters for my system from this procedure????<br>I have tried following things but to no avail.<br>1> I tried to plot the data (a,b,c, E) with a scatter plot in Origin where E was color coded. The number of data points was not sufficient (10) and it did not give the exact values of the optimized lattice parameters.<br>2> I tried to find the minima of the fitted function with first order and second order derivatives (Hessian) but it did not give any information.<br>3> I looked up in the mailing list but could not find the answer to my problem.<br>Any suggestion to extract the optimized lattice parameters from the data will be highly appreciated. <br>Many thanks in advance.<br><br>Dr. Shafqat Hussain Shah<br><br clear="all">PS: I am using parallel WIEN2k_13 on a multicore machine.<br>
<p style="margin-bottom:0in">shs28@apollo1:~/WIEN2k/BIFO/BIFOfm>
parabolfit_lapw -t 3 -f BIFOfm -scf *abc*.scf
</p>
<p style="margin-bottom:0in">BIFOfm.ene and BIFOfm.latparam
generated
</p>
<p style="margin-bottom:0in"> Enter dimension of fit (number of
variable lattice parameters, 1-6):
</p>
<p style="margin-bottom:0in"> 3 fitcase 10
parameter
</p>
<p style="margin-bottom:0in"> lowest data point: -195723.042487450
15.0632000000000
</p>
<p style="margin-bottom:0in"> 15.7881200000000
11.2255400000000
</p>
<p style="margin-bottom:0in"> 10 -195723.042487450
-195722.955530700
</p>
<p style="margin-bottom:0in"> -195722.964214750
-195722.971284580 -195722.954407870
</p>
<p style="margin-bottom:0in"> -195722.971888480
-195722.957634800 -195722.968628590
</p>
<p style="margin-bottom:0in"> -195722.944729150
-195723.042426910
</p>
<p style="margin-bottom:0in">
</p>
<p style="margin-bottom:0in"> I INITIAL X(I) D(I)
</p>
<p style="margin-bottom:0in">
</p>
<p style="margin-bottom:0in"> 1 -0.195723D+06 0.100D+01
</p>
<p style="margin-bottom:0in"> 2 0.100000D+00 0.600D+00
</p>
<p style="margin-bottom:0in"> 3 0.150632D+02 0.600D+00
</p>
<p style="margin-bottom:0in"> 4 0.100000D+00 0.600D+00
</p>
<p style="margin-bottom:0in"> 5 0.157881D+02 0.600D+00
</p>
<p style="margin-bottom:0in"> 6 0.000000D+00 0.600D+00
</p>
<p style="margin-bottom:0in"> 7 0.100000D+00 0.600D+00
</p>
<p style="margin-bottom:0in"> 8 0.112255D+02 0.600D+00
</p>
<p style="margin-bottom:0in"> 9 0.000000D+00 0.600D+00
</p>
<p style="margin-bottom:0in"> 10 0.000000D+00 0.600D+00
</p>
<p style="margin-bottom:0in">
</p>
<p style="margin-bottom:0in"> <font>IT NF F
RELDF PRELDF RELDX MODEL STPPAR D*STEP NPRELDF
</font></p>
<p style="margin-bottom:0in"><font>
</font></p>
<p style="margin-bottom:0in"> <font>0 1 0.237D-01
</font></p>
<p style="margin-bottom:0in"> <font>1 3 0.217D-01
0.85D-01 0.83D+00 0.7D-06 G 0.7D-02 0.4D+00 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>2 4 0.621D-02
0.71D+00 0.84D+00 0.3D-06 G 0.4D-02 0.2D+00 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>3 6 0.333D-02
0.46D+00 0.47D+00 0.7D-07 G 0.1D+00 0.4D-01 0.82D+00
</font></p>
<p style="margin-bottom:0in"> <font>4 8 0.310D-02
0.69D-01 0.14D+00 0.2D-06 G 0.4D-01 0.1D+00 0.67D+00
</font></p>
<p style="margin-bottom:0in"> <font>5 9 0.257D-02
0.17D+00 0.19D+00 0.2D-06 G 0.3D-01 0.9D-01 0.55D+00
</font></p>
<p style="margin-bottom:0in"> <font>6 10 0.234D-02
0.87D-01 0.96D-01 0.2D-06 G 0.2D-01 0.8D-01 0.41D+00
</font></p>
<p style="margin-bottom:0in"> <font>7 11 0.229D-02
0.22D-01 0.19D-01 0.2D-07 G 0.1D-01 0.1D-01 0.35D+00
</font></p>
<p style="margin-bottom:0in"> <font>8 13 0.226D-02
0.16D-01 0.16D-01 0.6D-07 S 0.3D-01 0.3D-01 0.14D+00
</font></p>
<p style="margin-bottom:0in"> <font>9 14 0.225D-02
0.15D-02 0.12D-02 0.8D-08 G 0.9D-01 0.5D-02 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>10 16 0.223D-02
0.12D-01 0.12D-01 0.5D-07 G 0.3D-01 0.3D-01 0.23D+00
</font></p>
<p style="margin-bottom:0in"> <font>11 17 0.220D-02
0.93D-02 0.60D-02 0.4D-07 G 0.1D-01 0.2D-01 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>12 18 0.219D-02
0.64D-02 0.41D-02 0.2D-07 G 0.1D-01 0.2D-01 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>13 20 0.217D-02
0.11D-01 0.12D-01 0.5D-07 G 0.3D-01 0.3D-01 0.28D+00
</font></p>
<p style="margin-bottom:0in"> <font>14 21 0.215D-02
0.77D-02 0.65D-02 0.2D-07 G 0.3D-01 0.1D-01 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>15 22 0.212D-02
0.13D-01 0.19D-01 0.8D-07 S 0.2D-01 0.5D-01 0.35D+00
</font></p>
<p style="margin-bottom:0in"> <font>16 23 0.206D-02
0.28D-01 0.31D-01 0.7D-07 S 0.2D-01 0.4D-01 0.00D+00
</font></p>
<p style="margin-bottom:0in"> <font>17 25 0.202D-02
0.23D-01 0.24D-01 0.7D-07 S 0.6D-02 0.5D-01 0.00D+00
</font></p>
<p style="margin-bottom:0in"> <font>18 26 0.197D-02
0.23D-01 0.26D-01 0.4D-07 G 0.5D-02 0.7D-01 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>19 27 0.192D-02
0.23D-01 0.55D-01 0.1D-06 G 0.6D-02 0.1D+00 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>20 28 0.181D-02
0.56D-01 0.97D-01 0.9D-07 G 0.6D-02 0.1D+00 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>21 29 0.168D-02
0.76D-01 0.12D+00 0.9D-07 G 0.6D-02 0.1D+00 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>22 30 0.152D-02
0.95D-01 0.16D+00 0.1D-06 G 0.6D-02 0.1D+00 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>23 31 0.130D-02
0.14D+00 0.18D+00 0.1D-06 G 0.6D-02 0.1D+00 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>24 32 0.111D-02
0.15D+00 0.16D+00 0.1D-06 G 0.6D-02 0.1D+00 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>25 33 0.943D-03
0.15D+00 0.15D+00 0.2D-06 G 0.5D-02 0.1D+00 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>26 35 0.804D-03
0.15D+00 0.14D+00 0.2D-06 G 0.2D-02 0.1D+00 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>27 37 0.747D-03
0.71D-01 0.72D-01 0.7D-07 G 0.2D-01 0.5D-01 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>28 39 0.699D-03
0.63D-01 0.64D-01 0.8D-07 G 0.4D-02 0.5D-01 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>29 40 0.622D-03
0.11D+00 0.24D+00 0.4D-06 G 0.4D-02 0.2D+00 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>30 41 0.430D-03
0.31D+00 0.37D+00 0.5D-06 G 0.3D-02 0.2D+00 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>31 42 0.364D-03
0.15D+00 0.45D+00 0.5D-06 S 0.6D-02 0.2D+00 0.62D+00
</font></p>
<p style="margin-bottom:0in"> <font>32 43 0.195D-03
0.46D+00 0.50D+00 0.5D-06 G 0.2D-02 0.2D+00 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>33 44 0.117D-03
0.40D+00 0.43D+00 0.5D-06 G 0.2D-02 0.2D+00 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>34 45 0.662D-04
0.44D+00 0.51D+00 0.5D-06 G 0.1D-02 0.2D+00 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>35 47 0.325D-04
0.51D+00 0.69D+00 0.5D-06 S-G 0.6D-03 0.2D+00 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>36 49 0.120D-04
0.63D+00 0.93D+00 0.5D-06 S-G 0.2D-03 0.2D+00 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>37 53 0.328D-05
0.73D+00 0.15D+01 0.1D-08 S 0.1D+02 0.1D-02 0.00D+00
</font></p>
<p style="margin-bottom:0in"> <font>38 54 0.238D-05
0.27D+00 0.27D+00 0.2D-08 G 0.6D-01 0.1D-02 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>39 58 0.404D-06
0.83D+00 0.97D+00 0.2D-06 G 0.1D-04 0.1D+00 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>40 59 0.337D-07
0.92D+00 0.91D+00 0.2D-07 G 0.1D-06 0.6D-02 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>41 60 0.318D-07
0.57D-01 0.42D-01 0.5D-08 G 0.6D-07 0.2D-02 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>42 61 0.315D-07
0.71D-02 0.53D-02 0.2D-08 G 0.1D-06 0.7D-03 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>43 62 0.315D-07
0.87D-03 0.66D-03 0.6D-09 G 0.3D-07 0.2D-03 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>44 63 0.315D-07
0.13D-03 0.13D-03 0.3D-09 G 0.0D+00 0.1D-03 0.13D-03
</font></p>
<p style="margin-bottom:0in"> <font>45 67 0.315D-07
0.68D-07 0.13D-06 0.2D-12 G 0.2D+00 0.8D-07 0.10D+01
</font></p>
<p style="margin-bottom:0in"> <font>46 72
0.315D-07-0.44D-07 0.74D-08 0.8D-14 G 0.2D+02 0.3D-08 0.23D-04
</font></p>
<p style="margin-bottom:0in"><font>
</font></p>
<p style="margin-bottom:0in"> <font>***** FALSE CONVERGENCE
*****
</font></p>
<p style="margin-bottom:0in"><font>
</font></p><p style="margin-bottom:0in"> FUNCTION 0.315053D-07 RELDX
0.794D-14
</p>
<p style="margin-bottom:0in"> FUNC. EVALS 72 GRAD.
EVALS 460
</p>
<p style="margin-bottom:0in"> PRELDF 0.737D-08 NPRELDF
0.227D-04
</p>
<p style="margin-bottom:0in">
</p>
<p style="margin-bottom:0in"> I FINAL X(I) D(I)
G(I)
</p>
<p style="margin-bottom:0in">
</p>
<p style="margin-bottom:0in"> 1 -0.195723D+06 0.100D+01
-0.141D-08
</p>
<p style="margin-bottom:0in"> 2 0.241284D-01 0.568D+00
0.430D-07
</p>
<p style="margin-bottom:0in"> 3 0.156657D+02 0.671D+00
-0.947D-08
</p>
<p style="margin-bottom:0in"> 4 0.317814D-01 0.903D+00
-0.114D-08
</p>
<p style="margin-bottom:0in"> 5 0.153081D+02 0.646D+00
0.442D-08
</p>
<p style="margin-bottom:0in"> 6 0.602895D-01 0.508D+00
-0.512D-09
</p>
<p style="margin-bottom:0in"> 7 0.691222D-01 0.457D+00
-0.595D-10
</p>
<p style="margin-bottom:0in"> 8 0.113276D+02 0.161D+01
-0.143D-07
</p>
<p style="margin-bottom:0in"> 9 -0.545592D+01 0.110D+00
-0.489D-09
</p>
<p style="margin-bottom:0in"> 10 -0.521868D+01 0.535D+00
0.446D-09
</p>
<p style="margin-bottom:0in"> Parabolic equation of state:
info 8
</p>
<p style="margin-bottom:0in"> E = x1 + x2(a-x3)^2
</p>
<p style="margin-bottom:0in"> + x4(b-x5)^2 + x6(a-x3)(b-x5)
</p>
<p style="margin-bottom:0in"> + x7(c-x8)^2 + x9(a-x3)(c-x8) +
x10(b-x5)(c-x8)
</p>
<p style="margin-bottom:0in">Fitparameter are
</p>
<p style="margin-bottom:0in"> -195722.961991 0.024128
15.665728 0.031781
</p>
<p style="margin-bottom:0in">
</p>
<p style="margin-bottom:0in"> 15.308083 0.060289
0.069122 11.327643
</p>
<p style="margin-bottom:0in">
</p>
<p style="margin-bottom:0in"> -5.455925 -5.218681
</p>
<p style="margin-bottom:0in"> lattic parameters energy
de(EOS)
</p>
<p style="margin-bottom:0in"> 15.063200 15.788120
11.225540 -195723.042487 -0.000001
</p>
<p style="margin-bottom:0in"> 14.912570 15.947590
11.338930 -195722.955531 -0.000094
</p>
<p style="margin-bottom:0in"> 15.063200 15.947590
11.338930 -195722.964215 0.000194
</p>
<p style="margin-bottom:0in"> 15.213830 15.947590
11.338930 -195722.971285 -0.000037
</p>
<p style="margin-bottom:0in"> 15.063200 15.788120
11.338930 -195722.954408 -0.000100
</p>
<p style="margin-bottom:0in"> 15.063200 16.107070
11.338930 -195722.971888 -0.000028
</p>
<p style="margin-bottom:0in"> 15.063200 15.947590
11.225540 -195722.957635 0.000000
</p>
<p style="margin-bottom:0in"> 15.063200 15.947590
11.452320 -195722.968629 0.000000
</p>
<p style="margin-bottom:0in"> 14.912570 15.788120
11.338930 -195722.944729 0.000065
</p>
<p style="margin-bottom:0in"> 14.912570 15.947590
11.225540 -195723.042427 0.000001
</p>
<p style="margin-bottom:0in"> Sigma:
0.000084
</p>
<p style="margin-bottom:0in"> Optionally create data points from fit
function
</p>
<p style="margin-bottom:0in"> Enter number of datapoints for your
3 dimensional Energy surface
</p>
<p style="margin-bottom:0in"> NI=0 terminates; NI=1 will use 1
specific value in I-th component and allows to
</p>
<p style="margin-bottom:0in"> generate 2D-cuts
</p>
<p style="margin-bottom:0in">0.000u 0.004s 0:00.01 0.0% 0+0k
1952+8io 5pf+0w
</p>
<br>
</div>