[Wien] Reg: Error in spin orbit calculation

[Peter Blaha]

Why would you add relativistic -LOs for all atoms ?
Are they all "heavy" and contain p-states ??

First, use the "defaults" of initso and this is without RLOs.

Only when you "understand" when you should use a RLO, then add it.

Am 24.04.2013 13:14, schrieb 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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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------