[Wien] error in elastic calculation

Tue Nov 19 06:20:51 CET 2019

 Dear Prof. Blaha

Thank you very much for your reply . I actually have done a mistake (due to my lack of understanding) in the job files. My calculation is spin polarized and I had both 
x_lapw dstart -p and x_lapw dstart -up -p/ x_lapw dstart -dn -p enabled. I changed it and now my calculation is running (not finished yet, but going okay)

Sorry for taking your time.

Prasad

     On Monday, November 18, 2019, 2:02:32 a.m. CST, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:  

 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.j86 at 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
> 
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-- 

                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300            FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:  http://www.imc.tuwien.ac.at/TC_Blaha
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