[Wien] optimization problem in a S-O case

2008-02-08 Thread Tarik Ouahrani
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[Wien] optimization problem in a S-O case

2008-02-08 Thread Stefaan Cottenier
> we do not have an command with kind ? run_lapw -so 0.0001? > donc ma question est peut on faire une optimisation en introduisant le S-O Sure: it is allowed to type yourself in the optimize.job file. Put there the command you need. Stefaan Disclaimer: http://www.kuleuven.be/cwis/email_discla

[Wien] optimization problem in a S-O case

2008-02-08 Thread Tarik Ouahrani
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[Wien] what does I use B3PW91 in WIEN2k?

2008-02-08 Thread Hamid Abbaszadeh Peivasti
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