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- 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
- [abinit-forum] about nband convergence in GW calculation, lan haiping, 03/19/2009
- Re: [abinit-forum] about nband convergence in GW calculation, ธนูสิทธิ์ บุรินทร์ประโคน, 03/19/2009
- Re: [abinit-forum] about nband convergence in GW calculation, lan haiping, 03/19/2009
- Re: [abinit-forum] about nband convergence in GW calculation, ธนูสิทธิ์ บุรินทร์ประโคน, 03/19/2009
- Re: [abinit-forum] about nband convergence in GW calculation, lan haiping, 03/19/2009
- Re: [abinit-forum] about nband convergence in GW calculation, ธนูสิทธิ์ บุรินทร์ประโคน, 03/19/2009
- Re: [abinit-forum] about nband convergence in GW calculation, lan haiping, 03/20/2009
- Re: [abinit-forum] about nband convergence in GW calculation, ธนูสิทธิ์ บุรินทร์ประโคน, 03/19/2009
- Re: [abinit-forum] about nband convergence in GW calculation, lan haiping, 03/19/2009
- Re: [abinit-forum] about nband convergence in GW calculation, ธนูสิทธิ์ บุรินทร์ประโคน, 03/19/2009
- Re: [abinit-forum] about nband convergence in GW calculation, lan haiping, 03/19/2009
- Re: [abinit-forum] about nband convergence in GW calculation, ธนูสิทธิ์ บุรินทร์ประโคน, 03/19/2009
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