[Wien] ELAST module

Tue Sep 16 12:00:54 CEST 2003

Hi, Thomas,

Something is indeed missing from your structure file! Because it should be a "-" after each ATOM. That is, for example, 

ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000 
should be changed into:
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000 

The reason for this is that you probably did not go through all the steps in the initialization. 

Regards,

Xiangyuan CUI.

-------------------------------------------

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/
--------------------------------------------------------------------------

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

---
Outgoing mail is certified Virus Free.
Checked by AVG anti-virus system (http://www.grisoft.com).
Version: 6.0.486 / Virus Database: 284 - Release Date: 29/05/2003
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20030916/18b20bc2/attachment.html