[Wien] Reg: Error in spin orbit calculation

[shwetha gummula]

Thank you Prof. Peter Blaha sir and Prof. Gavin Abo sir, for all your
suggestions. I installed WIEN2k 12 version. Now it created case.inso
correctly given below.

WFFIL
4  0  0                 llmax,ipr,kpot
-10  1.5                Emin, Emax
    0 0 1                           h,k,l (direction of magnetization)
 9                       number of atoms with RLO
1 -1.60 0.002 CONT             atom-number, E-param for RLO
2 -1.60 0.002 CONT             atom-number, E-param for RLO
3 -5.31 0.001 STOP             atom-number, E-param for RLO
4 0.30 0.000 CONT             atom-number, E-param for RLO
5 0.30 0.000 CONT             atom-number, E-param for RLO
6 0.30 0.000 CONT             atom-number, E-param for RLO
7 0.30 0.000 CONT             atom-number, E-param for RLO
8 0.30 0.000 CONT             atom-number, E-param for RLO
9 0.30 0.000 CONT             atom-number, E-param for RLO
0 0      number of atoms without SO, atomnumbers
~

my system (orthorhombic) is having 9 atoms, i have applied so to all atoms
(default). Now it is working fine with WIENk2k 12 version.


When i tried for monoclinic with space group 12 (c2/m) system after 2
cycles it is giving error given below:


    cycle 2     (Wed Apr 24 16:10:14 IST 2013)  (39/98 to go)

>   lapw0 -p    (16:10:14) starting parallel lapw0 at Wed Apr 24 16:10:14
IST 2013
-------- .machine0 : processors
running lapw0 in single mode
 gamma not equal 90
10.320u 0.956s 0:11.32 99.5%    0+0k 0+0io 0pf+0w
>   lapw1  -p           (16:10:25) starting parallel lapw1 at Wed Apr 24
16:10:25 IST 2013
->  starting parallel LAPW1 jobs at Wed Apr 24 16:10:25 IST 2013
running LAPW1 in parallel mode (using .machines)
4 number_of_parallel_jobs
     cn041(3) 15.858u 0.941s 0:17.09 98.2%      0+0k 0+0io 0pf+0w
     cn041(3) 15.996u 0.538s 0:17.51 94.3%      0+0k 0+0io 0pf+0w
     cn041(3) 15.872u 0.550s 0:17.49 93.8%      0+0k 0+0io 0pf+0w
     cn041(3) 16.225u 0.461s 0:16.84 99.0%      0+0k 0+0io 0pf+0w
     cn041(1) 5.512u 0.186s 0:05.84 97.4%       0+0k 0+0io 0pf+0w
     cn041(1) 5.450u 0.164s 0:05.71 98.2%       0+0k 0+0io 0pf+0w
   Summary of lapw1para:
   cn041         k=14    user=74.913     wallclock=80.48
75.029u 3.076s 0:24.28 321.6%   0+0k 0+0io 0pf+0w
>   lapwso -p   (16:10:49) running LAPWSO in parallel mode
      cn041 gamma not equal 90 70.019u 0.496s 1:10.85 99.5% 0+0k 0+0io
0pf+0w
      cn041 gamma not equal 90 62.074u 0.479s 1:02.67 99.7% 0+0k 0+0io
0pf+0w
      cn041 gamma not equal 90 61.277u 0.532s 1:02.14 99.4% 0+0k 0+0io
0pf+0w
      cn041 gamma not equal 90 65.813u 0.545s 1:06.62 99.5% 0+0k 0+0io
0pf+0w
      cn041 gamma not equal 90 24.771u 0.259s 0:25.09 99.7% 0+0k 0+0io
0pf+0w
      cn041 gamma not equal 90 19.851u 0.225s 0:20.19 99.4% 0+0k 0+0io
0pf+0w
   Summary of lapwsopara:
   cn041         user=0  wallclock=540
303.903u 3.011s 1:31.32 336.0%  0+0k 0+0io 0pf+0w
>   lapw2 -p   -c -so   (16:12:21) running LAPW2 in parallel mode
      cn041 9.883u 1.885s 0:11.85 99.2% 0+0k 0+0io 0pf+0w
      cn041 10.110u 1.846s 0:12.15 98.3% 0+0k 0+0io 0pf+0w
      cn041 10.656u 1.785s 0:12.95 95.9% 0+0k 0+0io 0pf+0w
      cn041 10.490u 1.918s 0:13.12 94.5% 0+0k 0+0io 0pf+0w
      cn041 3.233u 1.162s 0:04.41 99.5% 0+0k 0+0io 0pf+0w
      cn041 3.306u 1.169s 0:04.67 95.5% 0+0k 0+0io 0pf+0w
   Summary of lapw2para:
   cn041         user=47.678     wallclock=59.15
**  LAPW2 crashed!
47.962u 10.405s 0:18.86 309.4%  0+0k 0+0io 2pf+0w
error: command   /home/wien2k_12/lapw2cpara -c -so lapw2.def   failed

>   stop error

Please help me regarding this.
Thanking you

Regards
G.Shwetha
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