[Wien] volume optimization

[Ghosh SUDDHASATTWA]

You have to uncomment 

- x dstart #-c 

-x dstart -up #-c 

-x dstart -dn #-c 

Change the command line from run_lapw to runsp_lapw 

 

Cheers 

 

 

 

  _____  

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of sandeep
chettri
Sent: Monday, June 28, 2010 2:10 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] volume optimization

 


1. please guide me for the changes i need to make for running spin polarized
vol opt for Rare eath hexaborides like compounds RB6 in the file
optimize.job 

 2 also whether or not the saved case.scf has any effect on the vol opt
results.  

--- On Wed, 23/6/10, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:


From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
Subject: Re: [Wien] volume optimization
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Wednesday, 23 June, 2010, 7:10 PM

Do you have a spin-polarized case and did not modify optimize.job
to change from run_lapw to runsp_lapw ??

sandeep chettri schrieb:
> In the volume optimization how to solve the following error in the
performing run optimize.job
> 
> /The error file is in lapw1.error,/
> /The message in it is/
> 
> 'INILPW' -can't open unit:18
> 'INILPW' -        filename: case_vol.vsp
> 'INILPW' -           status: old                     form: formated
> 'LAPW1'  - INILPW aborted unsucessfully.
> 
> 
> 
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-- -----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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