restart BAND calculation
jacopos
sgr... at gmail.com
Mon Dec 24 11:20:04 UTC 2012
Dear All
How can I write a proper restart and the relaxed structure files for BAND
calculations?
I have used the syntax reported below, is it correct?
Thanks a lot
Jacopo
&MOTION
&PRINT
&TRAJECTORY SILENT
&EACH
BAND 1
&END EACH
FILENAME =md1.dcd
FORMAT DCD
&END TRAJECTORY
&VELOCITIES OFF
&END VELOCITIES
&FORCES OFF
&END FORCES
&RESTART
&EACH
BAND 1
&END EACH
FILENAME =neb.restart
&END RESTART
&END PRINT
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