[Wien] lapwso.def crash

[Peter Blaha]

The only "interesting" message is:

OPEN FAILED

also:   .mist:  Permission denied.   is very strange ??

It must have to do with your files (wrong names, permissions,... ?)

I don't think it has to do with magnetization directions,.... as your inputfiles looked ok.


Am 26.04.2012 11:08, schrieb liu ting:
> Dear P. Blaha,
>
> I am using wien2k_11 and I want to do the spin–orbit coupling calculation after LSDA+U.
>
> First, initso_lapw
>
> Then, runsp_lapw –orb -so –ec 0.00001 –cc 0.0001 –i 200 –p
>
> But it is stopped error. The .dayfile file:
>
> cycle 1 (Wed Apr 25 18:59:14 CST 2012) (200/99 to go) > lapw0 -p (18:59:14) starting parallel lapw0 at Wed Apr 25 18:59:14 CST 2012 -------- .machine0 : 1 processors running lapw0
> remotely on fu02-ib 0.025u 0.039s 0:38.54 0.1% 0+0k 0+0io 0pf+0w > orb -up -p (18:59:52) 0.006u 0.008s 0:00.01 0.0% 0+0k 0+0io 0pf+0w > orb -dn -p (18:59:53) 0.007u 0.006s 0:00.01
> 0.0% 0+0k 0+0io 0pf+0w > lapw1 -up -p (18:59:53) starting parallel lapw1 at Wed Apr 25 18:59:53 CST 2012 -> starting parallel LAPW1 jobs at Wed Apr 25 18:59:53 CST 2012 running
> LAPW1 in parallel mode (using .machines) 1 number_of_parallel_jobs fu02-ib(1) 502.649u 2.333s 8:26.00 99.7% 0+0k 0+0io 0pf+0w Summary of lapw1para: fu02-ib k=1 user=502.649
> wallclock=506 503.567u 3.179s 8:27.43 99.8% 0+0k 0+0io 0pf+0w > lapw1 -dn -p (19:08:20) starting parallel lapw1 at Wed Apr 25 19:08:20 CST 2012 -> starting parallel LAPW1 jobs at
> Wed Apr 25 19:08:20 CST 2012 running LAPW1 in parallel mode (using .machines.help) 1 number_of_parallel_jobs fu02-ib(1) 498.879u 2.476s 8:21.79 99.9% 0+0k 0+0io 0pf+0w Summary of
> lapw1para: fu02-ib k=1 user=498.879 wallclock=501.79 499.786u 3.362s 8:23.35 99.9% 0+0k 0+0io 0pf+0w > lapwso -up -orb -p (19:16:44) running LAPWSO in parallel mode ** LAPWSO
> crashed! 0.022u 0.092s 0:01.11 9.9% 0+0k 0+0io 0pf+0w error: command /home/ISSP2/tliu/WIEN2k_11/lapwsopara -up lapwso.def failed
>
>  > stop error
>
> The lapwso.error file is only show: Error in Parallel. And the .outputso file is empty.
>
> My job error file:
>
> LAPW0 END
> ORB END
> ORB END
> .mist: Permission denied.
> LAPW1 END
> .mist: Permission denied.
> LAPW1 END
> OPEN FAILED
> lsof: status error on /tmp/mpd2.console*95305.mu01*: No such file or directory
> lsof 4.78
> latest revision: ftp://lsof.itap.purdue.edu/pub/tools/unix/lsof/
> latest FAQ: ftp://lsof.itap.purdue.edu/pub/tools/unix/lsof/FAQ
> latest man page: ftp://lsof.itap.purdue.edu/pub/tools/unix/lsof/lsof_man
>
> Addition, when I do initso_lapw, the below information are appear. Is it right or not ? Is this the crux of the matter?
>
> Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y 90.0000000000000 90.0000000000000 1.60017545409372 F 0.999568464480303 0.000000000000000E+000
> 0.000000000000000E+000 -2.937490113157312E-002 1.00000000000000 0.000000000000000E+000 6.123233995736766E-017 6.123233995736766E-017 1.00000000000000 gamma not equal 90 gamma not
> equal 90 alpha(3) .gt. 91.0; reset to 90.1 4.554u 8.300s 0:12.89 99.6% 0+0k 0+0io 1pf+0w
>
> Finally, is it related with the direction of magnetization and spacegroup?
>
> The .inso file:
>
> WFFIL 4 0 0 llmax,ipr,kpot -10 1.5 Emin, Emax 0 0 1 h,k,l (direction of magnetization)
>
> 0 number of atoms with RLO 13 1 2 3 4 7 8 9 10 11 12 13 14 15 number of atoms without SO, atomnumbers
>
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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