[Wien] lapw1 crash with can't open unit: 18 MnCosp.vspup

[Laurence Marks]

The lapw0 program looks for non-zero case.clmup and case.clmdn
(MnCosp.clmup & dn) in order to know if it should run spin-polarized
or not. If spin-polarized then it creates the files case.vspup/dn for
the spherical parts of the potential, and case.vnsup/dn for the
non-spherical. If not spin polarized it will only create case.vsp and
case.vns. From the looks of it lapw0 ran non-polarized. Please check
if you have non-zero length case.clmup & clmdn. If they are zero
(which I suspect) have a look at the error files for dstart since this
probably crashed. You can then try running them by hand (x dstart -c ;
x dstart -c -up ; x dstart -c -dn) to see if this works or crashes for
some reason. If it crashes (which I suspect it will) you will have to
find out why -- perhaps rerun lstart (x lstart) again.

If this works, copy them to new_super.clmsum, new_super.clmup,
new_super.clmdn and then copy your previous density files (probably
MnCosp_1.clmsum etc) to MnCosp.clmsum & clmup/clmdn. Then restart the
minimization but add "-NI" so it will keep going from the previous
cycle.

This will put you back with appropriate files, although it might not
cure all the problems.

N.B., as I may have mentioned earlier, check the directory
SRC_clmaddsub since the earliest version had a bug for spin-polarized
cases.

On Dec 6, 2007 8:29 AM, Ravindran Ponniah
<ravindran.ponniah at kjemi.uio.no> wrote:
>
> Dear Wien users,
>
> As suggested by Peter Blaha I have now done structural relaxation by rm
> *super.clmsum/up/dn before the mini. i.e.
>
> ##
> rm *super.clm*
> cp MnCosp_15.struct MnCosp.struct
>   min -i 20 -s 1 -ex -j 'runsp_lapw -I -i 40 -fc 1.0 -it '
> save_lapw MnCosp15
> mv MnCosp15* $WORK
> ###
>
> This time the mini compleated the one step in structural relaxation
>
>
> ##
> >   (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
> Wed Dec  5 20:43:04 CET 2007> (x) lapw0
> Wed Dec  5 20:43:21 CET 2007> (x) lapw1 -c -up
> Wed Dec  5 20:51:03 CET 2007> (x) lapw1 -c -dn
> Wed Dec  5 20:58:41 CET 2007> (x) lapw2 -c -up
> Wed Dec  5 21:00:50 CET 2007> (x) lapw2 -c -dn
> Wed Dec  5 21:02:26 CET 2007> (x) lcore -up
> Wed Dec  5 21:02:27 CET 2007> (x) lcore -dn
> Wed Dec  5 21:02:28 CET 2007> (x) mixer
> ...
> ...
> Thu Dec  6 01:45:30 CET 2007> (x) lapw0
> Thu Dec  6 01:45:45 CET 2007> (x) lapw1 -it -c -up
> Thu Dec  6 01:52:03 CET 2007> (x) lapw1 -it -c -dn
> Thu Dec  6 01:58:17 CET 2007> (x) lapw2 -c -up
> Thu Dec  6 02:04:08 CET 2007> (x) lapw2 -c -dn
> Thu Dec  6 02:08:14 CET 2007> (x) lcore -up
> Thu Dec  6 02:08:15 CET 2007> (x) lcore -dn
> Thu Dec  6 02:08:17 CET 2007> (x) mixer
> Thu Dec  6 02:08:21 CET 2007> (x) mini MnCosp mini
> Thu Dec  6 02:08:24 CET 2007> (x) dstart -c
> Thu Dec  6 02:08:29 CET 2007> (x) dstart -c -up
> Thu Dec  6 02:08:32 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
> Thu Dec  6 02:08:36 CET 2007> (x) lapw0
> Thu Dec  6 02:08:51 CET 2007> (x) lapw1 -c -up
> >>> (min) status after runsp_lapw -I -i 40 -fc 1.0 -it \: 9 -> exit
> ####
>
> and then after lapw0 it crashed with the error message
>
> ##
>   MIXER END
> >>  (mini) arrived at end -> exit
> DSTART ENDS
> DSTART ENDS
> DSTART ENDS
>   LAPW0 END
> LAPW1 - Error
> ...
> ##
>
> The uplapw1.error file show that
>
> ##
>   'INILPW' - can't open unit: 18
>   'INILPW' -        filename: MnCosp.vspup
>   'INILPW' -          status: old          form: formatted
>   'LAPW1' - INILPW aborted unsuccessfully.
> ##
>
> I have no case.vaspup file in the working directory. see
>
> -rw-rw-r--  1 ravi ravi 31473 MnCosp.vsp
> -rw-rw-r--  1 ravi ravi     0 MnCosp.vspdn
> -rw-rw-r--  1 ravi ravi 31473 MnCosp.vspdn_old
> -rw-rw-r--  1 ravi ravi 31473 MnCosp.vspup_old
> -rw-rw-r--  1 ravi ravi 31533 MnCosp.vspdn_st
> -rw-rw-r--  1 ravi ravi 31533 MnCosp.vsp_st
>
> Do you know why lapw1 -up crashed in the second structural relaxation
> step? (I have no problem in structural relaxation for nonspinpolarized
> cases).
>
> Best regards
> Ravi
>
> On Tue, 4 Dec 2007, Peter Blaha wrote:
>
> > In the next version these problems will be fixed. (min_lapw will always
> > create with "x dstart -super" the necessary files automatically). I hope
> > to release this soon.
> >
> > In the present version, the required densities of superposed atoms is
> > done only at the end of init_lapw (and in clmextrapol for the new struct
> > file).
> > In your case, the new volume does not have a proper superposed density
> > and thus leads to the crash.
> >
> > At the moment I'd simply remove *super.clmsum/up/dn before the next
> > volume starts.
> >
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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