[Wien] incorrect line in lapw2para?
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Jul 24 11:34:35 CEST 2006
> In version 6.3, the following lines appear in lapw2para:
>
> # fix for NFS bug:
> touch $case.weight $case.clmval${updn}_1 $case.vrespval${updn}_1
> $case.help${updn}_1 $case.scf2${updn}_1
> rm $case.weigh* $case.clmval${updn}_* $case.vrespval${updn}_*
> $case.help${updn}_* $case.scf2${updn}_*
>
> I suppose that at least the 'rm $case.weigh*' is wrong: when this line
> is executed during the spin-down part, all previously generated
> weightup files are deleted, and e.g. lapwdm can later never work.
It will be fixed in the next release (comming soon).
It should be
rm $case.weigh${updn}_* ....
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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