Queries about input and output files, running specific calculations, etc.
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acharyachethan
#1
Post
by acharyachethan » Thu Jun 08, 2006 4:31 pm
Hi,
For the continuation of MD say after NSW=100, do I need the TMPCAR file (ISTART=3)? Can I perform MD continuation job with ISTART=2 with WAVECAR and updated POSCAR from CONTCAR?
Last edited by acharyachethan on Thu Jun 08, 2006 4:31 pm, edited 1 time in total.
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admin
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#2
Post
by admin » Tue Jun 13, 2006 8:13 am
I suppose that neither the cell size/shape nor the precision of the
calculation is changed between your MD runs. Hence, simply set
ISTART=1
and continue with the output WAVECAR of the last ionic step and the
updated POSCAR
Last edited by
admin on Tue Jun 13, 2006 8:13 am, edited 1 time in total.