[Wien] Error in spin orbit coupling calculation

[Paresh Chandra Rout]

Dear experts,
Kindly help me in resolving the following issues

Summary of lapw1para:
   localhost k=1000 user=4168.54 wallclock=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> 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>
> 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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>>
>
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