[Wien] ELAST module

Mon Sep 15 22:48:34 CEST 2003

I think that the struct file is correct:

F   LATTICE,NONEQUIV.ATOMS:  3 225_Fm-3m  
MODE OF CALC=RELA unit=ang  
 10.822466 10.822466 10.822466 90.000000 90.000000 90.000000  
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
X1        NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 13.0  
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 2          ISPLIT= 2
       2: X=0.75000000 Y=0.75000000 Z=0.75000000
Y1        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 27.0  
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   3: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 2
Z1        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 24.0  
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  48      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       1
 1 0 0 0.0000000
 0 0-1 0.0000000
 0-1 0 0.0000000
       2
.
.
.
.
      47
-1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
      48

I think I adapted the scripts wrong.
What have I to change in the eos.job and the others before running it?
I suggest line 10 and 11.

eos.job:

#!/bin/csh -f
#Modify this script according to your needs

set flist = `ls eos_*.struct | cut -c 1-9`
cd ./eos
foreach i ($flist)
echo $i
cp ../$i.struct ./eos.struct
x_lapw dstart
x_lapw dstart -up
x_lapw dstart -dn
#cp ../result/$i.clmsum ./eos.clmsum
#cp ../result/$i.clmup ./eos.clmup
#cp ../result/$i.clmdn ./eos.clmdn
run_lapw -ec 0.0001
        set stat = $status
        if ($stat) then
         echo "ERROR status in" $i
         exit 1
        endif

echo $i >> error
x lapw2 -p -qtl | & tee -a error
x tetra
mv eos.outputt $i.outputt
mv eos.qtl $i.qtl
mv eos.dos1 $i.dos1
mv eos.dos1ev $i.dos1ev
save_lapw $i
mv $i.* ../result
end

But then the following error appears when I activated a line:

 LAPW0 END
LAPW1 - Error
ERROR status in eos_-10.0 

but the struct file looks ok.

When I activate all lines for tetra.job I have the following errors:

tetra__-1.0
PGFIO-F-231/formatted read/unit=20/error on data conversion.
 File name = tetra.struct    formatted, sequential access   record = 17
 In source file struct.f, at line number 62
0.000u 0.000s 0:00.00 0.0%      0+0k 0+0io 181pf+0w
PGFIO-F-231/formatted read/unit=20/error on data conversion.
 File name = tetra.struct    formatted, sequential access   record = 17
 In source file struct.f, at line number 62
0.000u 0.000s 0:00.00 0.0%      0+0k 0+0io 181pf+0w
PGFIO-F-231/formatted read/unit=20/error on data conversion.
 File name = tetra.struct    formatted, sequential access   record = 17
 In source file struct.f, at line number 62
0.000u 0.000s 0:00.00 0.0%      0+0k 0+0io 181pf+0w
cp: cannot stat `../result/tetra__-1.0.clmsum': No such file or directory
cp: cannot stat `../result/tetra__-1.0.clmup': No such file or directory
cp: cannot stat `../result/tetra__-1.0.clmdn': No such file or directory
PGFIO-F-231/formatted read/unit=20/error on data conversion.
 File name = tetra.struct    formatted, sequential access   record = 17
 In source file readstruct.f, at line number 65
ERROR status in tetra__-1.0

Thomas Block
Hitachi Global Storage Technologies
San Jose Research Center  K68A/C3-430
650 Harry Rd, San Jose CA 95120
phone:  1 408 323 7394 fax: 1 408 323 7010

Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at>
Sent by: wien-admin at zeus.theochem.tuwien.ac.at
09/14/2003 11:25 PM
Please respond to wien

        To:     wien at zeus.theochem.tuwien.ac.at
        cc: 
        From:   wien-admin at zeus.theochem.tuwien.ac.at
        Subject:        Re: [Wien] ELAST module

> I'm trying to work with the ELAST module:
> The init_elast and elast_setup scripts are running without errors, but
> when I want to run the eos.job, tetra.job, the following errors appears:
>
>
> eos_-10.0
>
> DSTART ENDS
>
> 0.840u 0.000s 0:00.82 102.4%    0+0k 0+0io 204pf+0w
>
> 0: DEALLOCATE: memory at 85a86f0 not allocated
>
> ERROR status in eos_-10.0

I would guess that already during initialization something went wrong...

Check your current struct file,...

                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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