[Wien] Error in spin orbit coupling calculation

Sat Jul 11 20:25:33 CEST 2015

The given information is not enough to help.

For example, in the post at the link:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06644.html

You can see that the "LAPWSO crashed" error message in the dayfile and 
"Error in Parallel" in the lapwso.error file was insufficient. The 
significant error messages like "OPEN FAILED" appeared in the job error 
file (standard output/error).

It looks like you just provided the dayfile information, did you check 
the standard output/error and lapwso.error?  You might also check the 
output files of the preceding step (case.scf1 and case.output1) for any 
problems like warning messages, NaN values, or *** values.  Did you 
compile with -traceback?

On 7/11/2015 4:33 AM, Paresh Chandra Rout wrote:
> Dear experts,
> Kindly help me in resolving the following issues
>
> Summary of lapw1para:
>    localhostk=1000user=4168.54wallclock=4305.35
> 4170.056u 36.463s 6:13.58 1125.9%0+0k 0+2684296io 0pf+0w
> >   lapwso -up  -p -c (15:29:29) running LAPWSO in parallel mode
> **  LAPWSO crashed!
> 0.310u 0.401s 0:16.68 4.2%0+0k 0+4816io 0pf+0w
> error: command /home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c 
> lapwso.def   failed
>
> >   stop error
> I have tried with previous suggestions but still it giving me above 
> problem. I have also patched up  Wien2k_14.2 with necessary patch up 
> files but there is no improvement in the above issues.
>
> Kind Regards
> Paresh
>
> On Sat, Jul 11, 2015 at 10:28 AM, Paresh Chandra Rout 
> <pareshchandra at iiserb.ac.in <mailto:pareshchandra at iiserb.ac.in>> wrote:
>
>     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 <mailto: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 <mailto: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 <http://www.numis.northwestern.edu>
>         Corrosion in 4D: MURI4D.numis.northwestern.edu
>         <http://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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