[Wien] min_lapw: READ statement on the file Rutile.clmsum

[Peter Blaha]

Hi,
You should upgrade to the latest WIEN2k version, where these problems 
should not exist anymore. It has also a better minimization method "PORT" 
as compared to the older NEWT.

Your problem is most likely the   -renorm   switch, which works only when 
you already have a scf calculation (a clmval file).

Execute:   min -j "run_lapw -fc 1 -I -i 40"


> I ran the Rutile example in the userguide for optimizing internal parameters 
> with no problems when using w2web on my PC.  However, for larger cases I must 
> use system in which I don't have access to w2web so I must type commands from 
> the terminal.  When trying the same example from the terminal the program 
> stops at lapw0.
> 
> I'm using WIEN2K_03 and the NEWT option on case.inM.  I have no problems with 
> the initialization but after typing "min_lapw" I get the following:
> 
> run_lapw -I -fc 1. -renorm -i 40
> hup: Command not found.
> STOP  MIXER END
> Sending nohup output to nohup.out.
> hup: Command not found.
> 1525-001 The READ statement on the file Rutile.clmsum cannot be completed 
> because the end of the file was reached.  The program will stop.
> >>> (min_lapw) status after run_lapw -I -fc 1. -renorm -i 40\: 9 -> exit
> 
> After initialization, the case.clmsum file created from the terminal is 
> identical to the file created from w2web, though it changes afterwards.  Is 
> there an obvious mistake I am making somewhere?  Any help would be greatly 
> appreciated.
> 
> Thank you,
> Javier Rosado
> 
> 
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                                      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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