[Wien] end-of-file during read, unit 13 old_super.clm*

[Peter Blaha]

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.

Ravindran Ponniah schrieb:
> Dear wien users,
> 
> I am trying to do structural relaxation for a spin polarized system for 
> different volume. My job script look.
> 
> xxxxxxxxxx
> # Copy inpufiles to common scratch
> cp $WORK/*.in* $RUN
> cp $WORK/*.struct $RUN
> cp $WORK/*.klist* $RUN
> cp $WORK/*.kgen* $RUN
> cp $WORK/* $RUN
> cp $WORK/45k.clmsum $RUN/Mnsp1.clmsum
> cp $WORK/45k.clmup $RUN/Mnsp1.clmup
> cp $WORK/45k.clmdn $RUN/Mnsp1.clmdn
> cp $WORK/.min* $RUN
> cp $WORK/*.rsp* $RUN
> 
> ###
> # Run program
> cp Mnsp1_0.struct Mnsp1.struct
>   min -i 20 -s 1 -ex -j 'runsp_lapw -I -i 40 -fc 1.0 -it '
> save_lapw Mnsp1_0
> mv Mnsp1_0* $WORK
> ###
> # Run program
> # Run program
> cp Mnsp1_15.struct Mnsp1.struct
>   min -i 20 -s 1 -ex -j 'runsp_lapw -I -i 40 -fc 1.0 -it '
> save_lapw Mnsp1_15
> mv Mnsp1_15* $WORK
> ###
> xxxxxxxxxxx
> 
> As the calculation was initialized with using Mnsp1_0.struct file, I am 
> able to relax atom positions for Mnsp1_0.struct and able to get Mnsp1_0* 
> without any problem. For the Mnsp1_15.struct case the job ran for the scf 
> cycle and after the electronic minimization (scf convergence) it crashed
> with the error message
> 
> ####
> Fallback to compatibility mode with "old" save_lapw
> broyden files deleted, clm*, dmat*, vorb*, scf and struct files saved 
> under Mnsp1_0
> in cycle 2    ETEST: 0   CTEST: 0
> in cycle 3    ETEST: 0   CTEST: 0
> ..
> ..
> in cycle 31    ETEST: .0006355000000000   CTEST: .0191381
> 
>>   stop
> Fallback to compatibility mode with "old" save_lapw
> broyden files deleted, clm*, dmat*, vorb*, scf and struct files saved 
> under Mnsp1_1
> error: command   /home/ravi/lib/w2k073/clmaddsub clmaddsub.def   failed
> ###
> 
> The error file show that
> 
> ##
> ....
> LAPW0 END
>   LAPW1 END
>   LAPW1 END
>   LAPW2 END
>   LAPW2 END
>   CORE  END
>   CORE  END
>   MIXER END
>>>  (mini) arrived at end -> exit
> DSTART ENDS
> forrtl: severe (24): end-of-file during read, unit 13, file 
> /global/work/ravi/91785.snowstorm.uit.no/Mnsp1/old_super.clmsum
> super.clmsum
> Image              PC                Routine            Line        Source
> clmaddsub          40000000000E67D0  Unknown               Unknown 
> Unknown
> ....
> DSTART ENDS
> forrtl: severe (24): end-of-file during read, unit 13, file 
> /global/work/ravi/91785.snowstorm.uit.no/Mnsp1/old_super.clmup
> Image              PC                Routine            Line        Source
> clmaddsub          40000000000E67D0  Unknown               Unknown 
> Unknown
> ###
> 
> 
> It appears that old_super.clm* files were missing during the structural 
> relaxation process. Do you think one should run
> 
> x dstart
> x dstart -up
> x dstart -dn
> 
> after the line cp Mnsp1_15.struct Mnsp1.struct 
> in the job script?
> 
> Best regards
> Ravi
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