[Wien] Error in spin orbit coupling calculation

[Gavin Abo]

The lapw1c_mpi and lapw1_mpi are for mpi parallel, and the lapw1c and 
lapw1 difference is described in section "7.5 LAPW1 (generates 
eigenvalues and eigenvectors)" of the WIEN2k 14.2 usersguide on page 116 
[ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].

It is recommended to follow the procedure in section "4.5.5 Spin-orbit 
interaction" of the WIEN2k 14.2 usersguide on page 47, where a 
spin-polarized calculation is followed by a spin-orbit calculation (and 
not the other way around).

Using WIEN2k 14.2 with clmchange.f fix [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html ]?

On 7/10/2015 7:00 AM, Paresh Chandra Rout wrote:
> Dear all,
> I am very new to WIEN2k . I was doing a spin-orbit calculation for a 
> transition metal oxide compound by using WIEN2k_14.2. I followed the 
> procedure of spin-orbit calculation from manual. I had run spin-orbit 
> calculation followed by a simply spin-polarized calculation. But I got 
> the following error
>
> *lapwso -up  -p -c   (23:30:00) running LAPWSO in parallel mode
> **LAPWSO crashed*
> *
> 0.303u 0.387s 0:16.78 4.0%      0+0k 2696+4744io 10pf+0w
> error: command /home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c 
> lapwso.def   failed
>
> stop error****
> *
>  I had just run the following command line
> *runsp_lapw -p -so -i 100 -ec 0.0000000001 -cc 0.0001 -NI &*
>
> But one thing I had noticed that the simply spin-polarized scf ran in 
> * lapw0_mpi , lapw1c_mpi, and  lapw2c_mpi *mode . Before I had done 
> spin polarized scf calculation for another system, the scf was simply 
> running in lapw0_mpi , lapw1_mpi, lapw2_mpi mode.
> Can any body tell me what's going wrong ? What is the difference 
> between * lapw1c_mpi and  lapw1_mpi *mode ?
> Any help would be highly appreciated .
>
>
>
> Kind Regards
> Paresh Chandra Rout
> Research Scholar
> Indian Institute of Science education and Research, Bhopal
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