[Wien] problem in mini for spin polarized case
Laurence Marks
L-marks at northwestern.edu
Sat Nov 17 18:38:07 CET 2007
Update your clmaddsub, there was a bug in the version that was on the
web which did not work properly for spin-polarized problems. (This is
nothing to do with PORT, or the min script.)
On Nov 17, 2007 10:24 AM, Ravindran Ponniah
<ravindran.ponniah at kjemi.uio.no> wrote:
>
> Dear All,
>
> I am able to relax structures with nonspin polarized cases. For the spin
> polarized case I am getteing the error message
>
> ##
> 'INILPW' - can't open unit: 18
> 'INILPW' - filename: Mnsp.vspup
> 'INILPW' - status: old form: formatted
> 'LAPW1' - INILPW aborted unsuccessfully.
> ##
>
> This is happening after
>
> > (min) options: -i 20 -s 1 -ex -j runsp_lapw -I -i 40 -fc 1.0 -it
> > (min) recover inm-file & call job runsp_lapw -I -i 40 -fc 1.0 -it
> > (runsp_lapw) options: -I -i 40 -fc 1.0 -it
> Fri Nov 16 16:47:10 CET 2007> (x) lapw0
> Fri Nov 16 16:47:27 CET 2007> (x) lapw1 -c -up
> Fri Nov 16 16:55:16 CET 2007> (x) lapw1 -c -dn
> Fri Nov 16 17:03:07 CET 2007> (x) lapw2 -c -up
> Fri Nov 16 17:05:16 CET 2007> (x) lapw2 -c -dn
> Fri Nov 16 17:07:11 CET 2007> (x) lcore -up
> Fri Nov 16 17:07:12 CET 2007> (x) lcore -dn
> Fri Nov 16 17:07:12 CET 2007> (x) mixer
> Fri Nov 16 17:07:16 CET 2007> (x) lapw0
> Fri Nov 16 17:07:33 CET 2007> (x) lapw1 -it -c -up
> Fri Nov 16 17:12:30 CET 2007> (x) lapw1 -it -c -dn
> Fri Nov 16 17:17:31 CET 2007> (x) lapw2 -c -up
> Fri Nov 16 17:19:39 CET 2007> (x) lapw2 -c -dn
> Fri Nov 16 17:21:32 CET 2007> (x) lcore -up
> Fri Nov 16 17:21:32 CET 2007> (x) lcore -dn
> Fri Nov 16 17:21:33 CET 2007> (x) mixer
> Fri Nov 16 17:21:38 CET 2007> (x) lapw0
> Fri Nov 16 17:21:55 CET 2007> (x) lapw1 -it -c -up
> Fri Nov 16 17:26:57 CET 2007> (x) lapw1 -it -c -dn
> Fri Nov 16 17:31:56 CET 2007> (x) lapw2 -c -up
> Fri Nov 16 17:34:04 CET 2007> (x) lapw2 -c -dn
> Fri Nov 16 17:35:57 CET 2007> (x) lcore -up
> Fri Nov 16 17:35:57 CET 2007> (x) lcore -dn
> Fri Nov 16 17:35:58 CET 2007> (x) mixer
> Fri Nov 16 17:36:02 CET 2007> (x) lapw0
> Fri Nov 16 17:36:20 CET 2007> (x) lapw1 -it -c -up
> Fri Nov 16 17:41:22 CET 2007> (x) lapw1 -it -c -dn
> Fri Nov 16 17:46:23 CET 2007> (x) lapw2 -c -up
> Fri Nov 16 17:52:07 CET 2007> (x) lapw2 -c -dn
> Fri Nov 16 17:57:05 CET 2007> (x) lcore -up
> Fri Nov 16 17:57:06 CET 2007> (x) lcore -dn
> Fri Nov 16 17:57:07 CET 2007> (x) mixer
> Fri Nov 16 17:57:12 CET 2007> (x) mini Mnsp mini
> Fri Nov 16 17:57:15 CET 2007> (x) dstart -c
> Fri Nov 16 17:57:21 CET 2007> (x) dstart -c -up
> Fri Nov 16 17:57:25 CET 2007> (x) dstart -c -dn
> > (min) recover inm-file & call job runsp_lapw -I -i 40 -fc 1.0 -it
> > (runsp_lapw) options: -I -i 40 -fc 1.0 -it
> Fri Nov 16 17:57:29 CET 2007> (x) lapw0
> Fri Nov 16 17:57:45 CET 2007> (x) lapw1 -c -up
> >>> (min) status after runsp_lapw -I -i 40 -fc 1.0 -it \: 9 -> exit
> ####
>
> Please note that the job ran the scf cyle without any problem. The crash
> at lapw1 happening after first step of structural relaxation. When I check
> at my working directory I have noticed that
>
> ##
> compute-0-6.local/global/work/ravi/89883.snowstorm.uit.no/Mnsp> ls -l
> *.vsp*
> -rw-rw-r-- 1 ravi ravi 31473 Nov 16 17:57 Mnsp.vsp
> -rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 Mnsp.vspdn
> -rw-rw-r-- 1 ravi ravi 31473 Nov 16 17:57 Mnsp.vspdn_old
> -rw-rw-r-- 1 ravi ravi 31473 Nov 16 17:57 Mnsp.vspup_old
> ###
>
> There is no Mnsp.vspup file. Do you think anything wrong in the mini(with
> PORT) for spin-polarized case?
>
> It appears that min -i 20 -s 1 -ex -j 'runsp_lapw -I -i 40 -fc 1.0 -it '
> reinitialise to nonmagnetic calculation after one structural relaxation
> (note that the clmup/dn files are empty though there is no error at
> destart).
>
> See
>
> #######
> compute-0-6.local/global/work/ravi/89883.snowstorm.uit.no/Mnsp> ls -lt
> |more
> total 23704
> -rw-rw-r-- 1 ravi ravi 2107 Nov 16 17:57 :log
> -rw-rw-r-- 1 ravi ravi 395 Nov 16 17:57 Mnsp.dayfile
> -rw-rw-r-- 1 ravi ravi 282 Nov 16 17:57 uplapw1.error
> -rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 lapw0.error
> -rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 Mnsp.dmatdn_old
> -rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 Mnsp.dmatud_old
> -rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 Mnsp.dmatup_old
> -rw-rw-r-- 1 ravi ravi 61880 Nov 16 17:57 Mnsp.output0
> -rw-rw-r-- 1 ravi ravi 745849 Nov 16 17:57 Mnsp.vns
> -rw-rw-r-- 1 ravi ravi 31473 Nov 16 17:57 Mnsp.vsp
> -rw-rw-r-- 1 ravi ravi 552 Nov 16 17:57 uplapw1.def
> -rw-rw-r-- 1 ravi ravi 3535 Nov 16 17:57 Mnsp.scf0
> -rw-rw-r-- 1 ravi ravi 943 Nov 16 17:57 lapw0.def
> -rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 Mnsp.clmdn
> -rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 Mnsp.clmup
> -rw-rw-r-- 1 ravi ravi 276 Nov 16 17:57 Mnsp.in2_sy
> -rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 Mnsp.vnsdn
> -rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 Mnsp.vspdn
> -rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 dndstart.error
> -rw-rw-r-- 1 ravi ravi 823381 Nov 16 17:57 Mnsp.clmsum
> -rw-rw-r-- 1 ravi ravi 453 Nov 16 17:57 Mnsp.in2c
> -rw-rw-r-- 1 ravi ravi 177 Nov 16 17:57 Mnsp.in2_ls
> -rw-rw-r-- 1 ravi ravi 453 Nov 16 17:57 Mnsp.in2_st
> -rw-rw-r-- 1 ravi ravi 126467 Nov 16 17:57 Mnsp.outputddn
> -rw-rw-r-- 1 ravi ravi 777254 Nov 16 17:57 new_super.clmdn
> -rw-rw-r-- 1 ravi ravi 394 Nov 16 17:57 dndstart.def
> -rw-rw-r-- 1 ravi ravi 142 Nov 16 17:57 Mnsp.in0_std
> -rw-rw-r-- 1 ravi ravi 126467 Nov 16 17:57 Mnsp.outputdup
> -rw-rw-r-- 1 ravi ravi 823381 Nov 16 17:57 old.clmdn
> -rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 updstart.error
> -rw-rw-r-- 1 ravi ravi 777254 Nov 16 17:57 new_super.clmup
> -rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 dstart.error
> -rw-rw-r-- 1 ravi ravi 126467 Nov 16 17:57 Mnsp.outputd
> -rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 Mnsp.test
> -rw-rw-r-- 1 ravi ravi 823381 Nov 16 17:57 old.clmup
> -rw-rw-r-- 1 ravi ravi 394 Nov 16 17:57 updstart.def
> -rw-rw-r-- 1 ravi ravi 777254 Nov 16 17:57 new_super.clmsum
> -rw-rw-r-- 1 ravi ravi 338 Nov 16 17:57 dstart.def
> -rw-rw-r-- 1 ravi ravi 0 Nov 16 17:57 mini.error
> -rw-rw-r-- 1 ravi ravi 823381 Nov 16 17:57 Mnsp_1.clmdn
> -rw-rw-r-- 1 ravi ravi 823381 Nov 16 17:57 Mnsp_1.clmsum
> -rw-rw-r-- 1 ravi ravi 823381 Nov 16 17:57 Mnsp_1.clmup
> -rw-r--r-- 1 ravi ravi 3392 Nov 16 17:57 Mnsp_1.struct
> -rw-rw-r-- 1 ravi ravi 2987 Nov 16 17:57 Mnsp.outputM
> -rw-rw-r-- 1 ravi ravi 40790 Nov 16 17:57 Mnsp.scf_mini
> -rw-rw-r-- 1 ravi ravi 40790 Nov 16 17:57 Mnsp.scf_mini1
> ###
>
> Do you know what may be the cause for the crash?
>
> Best regards
> Ravi
>
>
>
> _______________________________________________
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> Wien at zeus.theochem.tuwien.ac.at
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>
--
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED
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