[Wien] Cu - convergence
Tomas Kana
kana at seznam.cz
Tue Nov 25 14:23:26 CET 2008
Dear Wien2k users,
I am having problem with convergence of Cu.
I am using WIEN2k_08.2 (Release 21/4/2008).
My case is fcc copper with lattice constant
6.831170 a.u. RMT = 2.23 a.u.
I am using
run_lapw -in1new1 -i 98 -cc 0.000001
For RMT*KMAX from 7.0 up to 7.5 it the convergence of
charge distance was good. Starting from RMT*KMAX = 8.0
to 8.5, the total energy still decreases, however, charge distance
begins to oscillate.
The charge convergence oscilates between 0.0000107 and
0.0000016
This happens for both low number of k-points
(120 in the irreducible wedge of Brillouin zone or 4000 in the whole Brillouin zone)
and for high number of k-points
(1540 in the irreducible wedge or 60 000 in the whole Brillouin zone,respectively).
I tried to improve my case.inm file according to older advice in mailing list:
[Wien] How to set the mixing parameters?
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-May/005277.html
I tried to rewrite the MSEC1 with BROYD and BROY0 in order to have compatible
case.inm with
BROYD 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.10 mixing FACTOR for BROYD/PRATT scheme
0.10 1.00 PW and CLM-scaling factors
9999 8 idum, HISTORY
and I reduced the ratio CLM/PW - scaling. But I did not achieve the convergence
0.000001.
The energies in case.in1 suggested by -in1new switch
agree with the Density of states.
The only warning :WARN in case.scf
comes from the QTL-B value
QTL-B VALUE .EQ. 3.91227 in Band of energy 0.65110 ATOM= 1 L= 2
Most likely no ghostbands, but adjust Energy-parameters or use -in1new
Do you think I should use charge convergence -cc 0.000002
and ignore the inaccuracy in convergence or could there be some more serious fault?
Thanks a lot Tomas Kana
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