[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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