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
<pbl...@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....@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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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