[Wien] Minimization stops by error

Hu, Qing Miao qmhu at fhi-berlin.mpg.de
Tue Sep 16 21:43:14 CEST 2003

Dear Wien2K users:

I have used Wien2K to minimize the bond length of CO in a big box. The
minimization scheme I used was BFGS and the command for the calculation
was " min -j 'run_lapw' -I -fc 1.0 -i 40". However, after 18  steps of
minimization , the program stoped by 'ERROR: ifnc>ipos'. Just before the
calculation stoped, I have modified the delta parameters (from 0.3 to
0.05 and then to 0.1) according to the changes of the forces. Is the
error related to the modification? What do 'ifnc' and 'ipos' mean?  And,
how to avoid this problem? Any answer will be greatly appreciated.

Sincerely yours
Qing Miao Hu

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