[Wien] Summary NFS bug

[Peter Blaha]

I'll try to include NFS fixes for lapwsopara.

Basically one needs to remove all newly written "parallel"-files (all 
this which have endings with *_1; *_2, ....

> @@@ Rather unrelated, but including vsp and vorb files in the  
> save_lapw and restore_lapw commands would be useful (if not, there are  
> circumstances in which an unnecessarily high :DIS appears in the first  
> iterations after a restore).

I do not understand why this should be necessary (or why it should be 
sufficient, since vns is as important as vsp).

After "restore_lapw" you get back clmsum/up/dn and dmat/up/dn.

A new runsp   recreates vsp/up/dn and vns/up/dn as first step in lapw0.
And it creates vorbup/dn in orb using the restored dmats in the next 
step "orb".

If you observe such large :DIS we need to find out why it happens. I 
cannot imagine that save/restore of vsp helps.

-- 

                                       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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