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How to achive the TE convergence?

From: "Bohdan Andriyevsky" <bandri@tu.koszalin.pl>
To: <forum@abinit.org>
Subject: How to achive the TE convergence?
Date: Thu, 31 Mar 2005 10:09:53 +0200

Dear Abinit Users,
My crystal, (HN2CH2COOH)2HNO3, has 50 atoms in unit cell, and I can't reach
convergence of total energy in the SCF calculations.

# DGN - conductivity
enunit 2
prtvol 1
# - Parameters governing the convergence
ecut 80.
nband 168
occopt 1
tsmear 0.0002
# - Options for the choice of calculations
ixc 7
nstep 50
# SC run
iscf1 3
toldfe1 1.d-10
nqpt1 0
prtden1 1

Please advise me the appropriate parameters of input file to reach the
convergence of total energy.

Regards,
Bohdan Andriyevsky

Re: Re: [abinit-forum] question abou the unit of rigid-atom elastic tensor in output file, Ha/(a.u.^3) or orther?, zfhou, 03/30/2005
- Re: [abinit-forum] question abou the unit of rigid-atom elastic tensor in output file, Ha/(a.u.^3) or orther?, D. R. Hamann, 03/30/2005
  - How to achive the TE convergence?, Bohdan Andriyevsky, 03/31/2005
    - Re: [abinit-forum] How to achive the TE convergence?, Konstantin Rushchanskii, 03/31/2005
      - Re: [abinit-forum] How to achive the TE convergence?, Andrew M. Rappe, 03/31/2005
      - Re: [abinit-forum] How to achive the TE convergence?, Bohdan Andriyevsky, 03/31/2005
        
        Re: [abinit-forum] How to achive the TE convergence?, Konstantin Rushchanskii, 03/31/2005