[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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