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[abinit-forum] about nband convergence in GW calculation


Chronological Thread 
  • From: lan haiping <lanhaiping@gmail.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] about nband convergence in GW calculation
  • Date: Thu, 19 Mar 2009 15:00:14 +0800
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Dear  list:
   I did a test calculation on bands convergence of GW calculation with
abinit 5.6.3. But it seems that  the "nband" tag  didnot control over the number of bands in self-energy calculation, and the value for "mband" was ok which agreed with my setting for nband.
Below is my setting for GW parts and related output , any comment or advice  is appreciated.

GW  settings:
 ndtset 5
 # GW corrections
  optdriver  4  # driver options for self energy
  getkss 2   # KSS file used
  getscr 1   # SCR file used
  nband: 200  # bands for self energy
  nband+ 50
  ecutwfn  24 Ha #
  ecutsigx  24.0 Ha
  nkptgw    1    #
  kptgw
     0.000 0.500  0.500
  bdgw  54  55

Output
SIGMA fundamental parameters:
 PLASMON POLE MODEL  1
 number of plane-waves for SigmaX                 5961
 number of plane-waves for SigmaC and W           1139
 number of plane-waves for wavefunctions          5961
 number of bands                                   100
 number of independent spin polarizations            1
 number of k-points in IBZ                          13
 number of q-points in IBZ                          13
 number of symmetry operations                       6
 number of k-points in BZ                           64
 number of q-points in BZ                           64
 number of omega for Sigma on real axis              9
 deltae [eV]                                      0.25
 number of omega for Sigma on real axis              0
 max omega for Sigma on real axis  [eV]           0.00


Regards
--
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping@gmail.com, hplan@pku.edu.cn



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