[Pw_forum] Restart of spin polarized calculations in pwscf 2.0.1

Andrea Vittadini andrea.vittadini at unipd.it
Fri Apr 16 10:13:48 CEST 2004


Hi Carlo, 

I have tried to run the same job file with pwscf 1.3.0 and pwscf 2.0.1.
The old code runs o.k., the new one fails to restart.

Andrea Vittadini

Il ven, 2004-04-16 alle 07:37, pw_forum-request at pwscf.org ha scritto:
> 
> Dear Andrea,
> when you restart a calculation the charge density should be read from file and 
> the starting_magnetization keyword should not be used so that you do not 
> loose any information by setting that keywork (but is needed if the file with 
> the old charge density is not there). Let me know if you have any evidence 
> that things are going different. 
> carlo sbraccia
> 
> 
> 
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 Andrea Vittadini                      EMAIL : andrea.vittadini at unipd.it
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