[Wien] ERROR in Spin Polarized Calculation with Spin-Orbit

[hüsnü kara]

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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