[Wien] use of in1new
li wf
liwanf at hotmail.com
Mon Dec 12 09:04:46 CET 2005
dear all,
i have performed a calculation with all defaulted parameters and the
calculation successfully converged. but i want to know if the default
linearization energy and local orbit are correct or good enough, so i want
to perform a calculation with a -in1new switch. i dont what number should i
set for N, i.e. how many iterations should be taken before rewriting the
case.in1 file. from the user mannual page 52 i know that if the N is not
set correctly, a bad result would be listed. for my calculation was
converged,should i set the N larger, for example just before the end of the
calculation(that is about 19)?
thank you.
best regards,
wane
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