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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