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

[Ravindran Ponniah]

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.
>