[Wien] Error in spin orbit coupling calculation

[Laurence Marks]

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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