Breakpoint continued calculation

Total energy, geometry optimization, DFT+U, spin....

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Paul
Posts: 32
Joined: Thu Jul 28, 2011 8:23 am

Breakpoint continued calculation

Post by Paul » Tue Dec 20, 2011 9:42 am

Hi ,
Because of power failure, the program is killed before the end of the calculation. I want to continue to the results before, how should I do ?
Thanks~





Paul

nleconte
Posts: 9
Joined: Sat Apr 17, 2010 6:52 pm

Re: Breakpoint continued calculation

Post by nleconte » Mon Jan 02, 2012 3:08 pm

Check the manual for variables restartxf (using the _HIST file), irdden/irdwfk/... (using _DEN, _WFK, ... files) or getden/getwfk/... (if using multiple datasets). Don't forget to rename density and wavefunction files to have them recognized by your .files file.

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