We can only "guess".

You calculations gave the first error in   a dstart step.

What says   dstart.error

It looks as if you do not have a full initialization in these directories. And remember, dstart needs not only *in* files, but also case.rsp/up/dn from x lstart



On 11/15/19 4:18 PM, prasad jayasena wrote:

Dear wien2k developers and users

I am not sure whether there is another forum or place to send my previous question regarding elastic property module comes with wien2k module. I really appreciate if someone can reply to my previous post regarding the issue in running rhomb.job etc.

Thank you and kindly expecting your support.

Prasad


On Thursday, November 14, 2019, 2:28:11 p.m. CST, prasad jayasena <prasad....@yahoo.com> wrote:


Dear users

I need to calculate elastic constants of a cubic material. I tried to use the instruction given in the wien2k user guide and could create elastic, rhomb, tetra and eos directories successfully ( init_elast and elast_setup). But I am unable to run any of the other job scripts rhomb.job, tetra.job etc.

My system is spin polarized. So This is how I tried it.




#!/bin/tcsh
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=25
#SBATCH --mem-per-cpu=30G
#SBATCH --time=00-04:00



module load wien2k-18.2

echo "NTASKS  = $SLURM_NTASKS"
setenv SCRATCH /scratch/CASE_1/elast



#Modify this script according to your needs


set flist = `ls rhomb_*.struct | cut -c 1-11`
cd ./rhomb
foreach i ($flist)
echo $i
cp ../$i.struct ./rhomb.struct
x_lapw dstart -p
x_lapw dstart -up -p
x_lapw dstart -dn -p
cp ../result/$i.clmsum ./rhomb.clmsum
cp ../result/$i.clmup ./rhomb.clmup
cp ../result/$i.clmdn ./rhomb.clmdn
runsp_lapw -p -ec 0.00001 -cc 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 rhomb.outputt $i.outputt
#mv rhomb.qtl $i.qtl
#mv rhomb.dos1 $i.dos1
#mv rhomb.dos1ev $i.dos1ev
save_lapw $i
mv $i.* ../result
end



The error I am getting is :

     Loading module: Wien2k - Version 18.2 - Released 17. July 2018.

NTASKS  = 32
rhomb___0.0
running dstart in single mode
DSTART - Error
**  dstart crashed!
cat: No match.
0.058u 0.060s 0:00.17 64.7%    0+0k 60832+48io 226pf+0w
error: command  /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -c dstart.def  failed
running dstart in single mode
DSTART - Error
**  dstart crashed!
cat: No match.
0.057u 0.054s 0:00.17 58.8%    0+0k 60816+40io 226pf+0w
error: command  /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -up -c updstart.def  failed
running dstart in single mode
DSTART - Error
**  dstart crashed!
cat: No match.
0.055u 0.063s 0:00.17 64.7%    0+0k 60816+40io 226pf+0w
error: command  /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -dn -c dndstart.def  failed
cp: cannot stat '../result/rhomb___0.0.clmsum': No such file or directory
cp: cannot stat '../result/rhomb___0.0.clmup': No such file or directory
cp: cannot stat '../result/rhomb___0.0.clmdn': No such file or directory
forrtl: severe (24): end-of-file during read, unit 8, file /scratch/CASE_1/elast/rhomb/rhomb.clmsum
Image              PC                Routine            Line        Source
lapw0              0000000000497F9E  Unknown              Unknown  Unknown
lapw0              00000000004BE08D  Unknown              Unknown  Unknown
lapw0              0000000000435B8E  MAIN__                    452  lapw0.F
lapw0              0000000000409E6E  Unknown              Unknown  Unknown
libc.so.6          00002AE5ACDC02E0  Unknown              Unknown  Unknown
lapw0              0000000000409D6A  Unknown              Unknown  Unknown
grep: No match.
grep: No match.
grep: No match.
grep: No match.

 >  stop error
ERROR status in rhomb___0.0





Can someone please show me the error in the script?


Thank you
Prasad

_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


--

                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to