<div dir="ltr"><div><div><div><div><div>Dear Wien Users,<br><br></div>I try to get spin-polarized calculation including spin-orbit. Firstly I got regular structure and Initialization. Then I got SCF cycle screen, I clicked on spin polarized and spin-orbit box. I started the SCF cycle. I got initialization of spin-orbit calculations page.<br>
<br clear="all"></div><b>--edit h5.inso</b> (Select magnetization direction, RLOs, SO on/off)<br><br>WFFIL<br> 4 1 0 llmax,ipr,kpot <br> -10.0000 1.50000 emin,emax (output energy window)<br>
0. 0. 1. direction of magnetization (lattice vectors)<br> NX number of atoms for which RLO is added<br> NX1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times<br>
0 0 0 0 0 number of atoms for which SO is switch off; atoms<br><br><br></div><b>-edit h5.in1</b><br><br>WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)<br> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<br>
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br> 0 0.30 0.000 CONT 1<br> 0 -2.70 0.001 STOP 1<br> 1 -1.35 0.002 CONT 1<br> 1 0.30 0.000 CONT 1<br> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
0 0.30 0.000 CONT 1<br> 0 -4.35 0.001 STOP 1<br> 1 -2.58 0.002 CONT 1<br> 1 0.30 0.000 CONT 1<br> 2 0.30 0.005 CONT 1<br> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
0 -1.55 0.002 CONT 1<br> 0 0.30 0.000 CONT 1<br> 1 0.30 0.000 CONT 1<br>K-VECTORS FROM UNIT:4 -9.0 2.0 85 emin/emax/nband<br><br><b>x symmetso -up <br><br></b><br><pre><font size="4">90.0000000000000 90.0000000000000 1.57079632679490 T
1.00000000000000 0.000000000000000E+000 0.000000000000000E+000
6.123233995736766E-017 1.00000000000000 0.000000000000000E+000
6.123233995736766E-017 6.123233995736766E-017 1.00000000000000
0.043u 0.020s 0:00.06 100.0% 0+0k 0+2600io 0pf+0w
</font></pre><b><br></b></div><b>edit h5.outsymso<br>prepare new inputs<br></b></div><div><div><b>x kgen<br></b></div><div><b>edit h5.klist<br></b></div><div><b> <br></b></div><div>And I clicked <b>Optimize</b>. <br><br>
</div><div><b>X optimize<br></b></div><div><b>edit optimize.job (</b><b><font color="#ff0000">runsp_lapw -so -cc 0.0001 -NI -p </font>)<br></b></div><div><b>run optimize.job<br><br></b></div><div>Program didn't run. Can you help me?<br>
<br>With regards,<br></div><div>-- <br><div><div><div><div><div dir="ltr"><div><b><font face="georgia,serif"><br></font></b></div><div>Hüsnü Kara</div><div><br></div><div>Doktora Öğrencisi/ PhD Candidate</div><div>Yıldız Teknik Üniversitesi/ Yildiz Technical University</div>
<div>İstanbul / Turkey</div><div><br></div></div>
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