[Wien] ELAST module

[Peter Blaha]

> 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

Yes it looks good. Since it is a cubic structure, "positive" ATOM numbers
are correct.

> 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

You must not uncomment the last two lines! This is for spinpolarized
calculations only. I guess for a non-spinpolarized case nothing needs to
be changed.

Note: You must remove any case.clmup/dn or vspup/dn files before you can
proceed further.


                                      P.Blaha
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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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