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/[email protected]/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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