[Wien] HoMnO3

[Ibrahim, El-Said]

In the middle column of the run scf page you find It-number in which you can put any number of iteration you want 
and in volume optimization you add   -i (no of iteration) in the same line 
in which you run     run_lapw   or    runsp_lapw  as your calculation contains spin polarized or not
________________________________________
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of John Rundgren [jru at kth.se]
Sent: Tuesday, May 25, 2010 4:12 PM
To: WIEN2k
Subject: [Wien] HoMnO3

Dear W2k experts,
HoMnO3 (30 atoms/unit cell and f-electrons) stops with charge not
converged after 40 iterations.

A lower mixing factor can be set in case.inm.

Where can the max number of iterations be redefined? The dayfile
starting with the remark "lapw0 (40/99 to go)" seems to indicate that
the iterations terminate in two ways.

Grateful for hints,
John, KTH


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