Dear Wien Users, 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.
*--edit h5.inso* (Select magnetization direction, RLOs, SO on/off) WFFIL 4 1 0 llmax,ipr,kpot -10.0000 1.50000 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) NX number of atoms for which RLO is added NX1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times 0 0 0 0 0 number of atoms for which SO is switch off; atoms *-edit h5.in1* WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.000 CONT 1 0 -2.70 0.001 STOP 1 1 -1.35 0.002 CONT 1 1 0.30 0.000 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.000 CONT 1 0 -4.35 0.001 STOP 1 1 -2.58 0.002 CONT 1 1 0.30 0.000 CONT 1 2 0.30 0.005 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 2.0 85 emin/emax/nband *x symmetso -up * 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 *edit h5.outsymsoprepare new inputs* *x kgen* *edit h5.klist* And I clicked *Optimize*. *X optimize* *edit optimize.job (* *runsp_lapw -so -cc 0.0001 -NI -p )* *run optimize.job* Program didn't run. Can you help me? With regards, -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey
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