[Wien] Error in spin orbit coupling calculation

[Paresh Chandra Rout]

Thanks for the reply . I followed the exact procedure as
run[sp]_lapw
save_lapw case_nrel
initso_lapw
run[sp]_lapw -so
still I am getting the same error . Is there anything I need to do ? kindly
give me some suggestion .

Kind regards
Paresh

On Fri, Jul 10, 2015 at 7:30 PM, Laurence Marks <L-marks at northwestern.edu>
wrote:

> One additional comment,*-ec 0.0000000001 * is not meaningful (1E-10 Ryd).
> DFT calculations are rarely accurate to 1E-4 Ryd, so just use the default
> of -ec 0.0001. While one can converge calculations to better than 1E-4 Ryd,
> in almost all cases this has no physical significance.
>
> N.B., I believe an exception would be for phonon calculations.
>
> On Fri, Jul 10, 2015 at 8:47 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
>
>>  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
>>
>>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
>
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