[Wien] Error in spin orbit coupling calculation

Paresh Chandra Rout pareshchandra at iiserb.ac.in
Fri Jul 10 15:00:47 CEST 2015


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+0werror: command
/home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c lapwso.def
failedstop 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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