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[abinit-forum] Bugs ?

From: lan haiping <lanhaiping@gmail.com>
To: forum@abinit.org, developer@abinit.org
Subject: [abinit-forum] Bugs ?
Date: Sun, 22 Mar 2009 18:48:10 +0800
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Dear All,
I parallelly performed several tests on self-consistent quasiparticle calculations for Silicon with abinit 5.7.3 . But the results i got donot agree with G0W0 calculations. And I found some strange output in screening calculations, which didnot give numerical value for $\chi_0$ matrix for many elements rather than give "********************" . When i performed the tests serially , it seems no such problem present. The compilor is ifort 10.1 with openmpi. Below is my input setting and final results i got, any comments and advices are appreciated. Thanks for your time and patientce.

Input setting for SCQP calculations:
# Calculation of the dielectric matrix -
optdriver1     3
gwcalctyp1    28
    getkss1     2
     getqps1    8
     nband1    100
     ecutwfn1   5.0
     ecuteps1   5.0
# Calculation of the model GW corrections
optdriver2     4
gwcalctyp2    28
    getkss2     2
    getscr2     7
     nband2    100
    ecutwfn2   5.0
    ecutsigx2 5.0
# Calculation of the dielectric matrix -
optdriver3     3
gwcalctyp3    28
    getkss3     2
    getqps3     2
     nband3    100
    ecuteps3    5.0
    ecutwfn3    5.0
# Calculation of the model GW corrections
optdriver4     4
gwcalctyp4    28
    getkss4     2
    getqps4     4
    getscr4     1
     nband4    100
   ecutsigx4    5.0
    ecutwfn4    5.0

Strange output for screening calculations:
q-point number 1        q = ( 0.000010, 0.000020, 0.000030) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the    1 th omega   0.0000   0.0000 [eV]
       1       2       3       4       5       6       7       8       9
    1 -0.264   0.077 -0.636   0.646 -0.124 -0.077   0.636 -0.646   0.124
        0.000   0.288 -0.798   0.791 -0.332   0.288 -0.798   0.791 -0.332

    2   0.077****************************************************************
       -0.288****************************************************************

dielectric constant = ********
dielectric constant without local fields = ********

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

[abinit-forum] Bugs ?, lan haiping, 03/22/2009