[Wien] min_lapw & lapw0_mpi incompatible?

[Peter Blaha]

> Q: Is min_lapw incompatible with mpi parallel version of lapw0?
>
> I use mpi for lapw0 and k-point parallel for the rest. To optimise
> internal structure I use
>
> $ min_lapw -i 10 -j "run_lapw -p -cc 0.0002 -fc 0.5"
>
> After the first converged scf calculation I get:
>
> grep: can't open case.output0

You need a case.output0 file, which can simply be copied from the parallel
case.output0000 file.

I will modify min_lapw and set the number of atoms using the struct file
(the same way as it is already done in run_lapw:

mini:
  grep :ENE $file.scf | tail -1 | cut -c46-60 > $file.finM
  set natom=`head -2 $file.struct |tail -1 |cut -c28-30`              # new
#  set natom = `grep UNITCELL $file.output0 |awk '{print $NF}'`       # comment

Regards

                                      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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