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Can't opt MgO cell?

From: nh nh <hthp12@yahoo.com>
To: forum@abinit.org
Subject: Can't opt MgO cell?
Date: Tue, 8 Aug 2006 02:15:14 +0100 (BST)
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Dear Abinit Users, I can't opt MgO cell. Although I have used both primitive form and conventional form; I raise nband to 50!. For example, here is my input (in primitive form):

#Optimization of the lattice parameters

optcell 2

ionmov 3

ntime 300

dilatmx 1.5

ecutsm 0.5

getwfk -1

prtgeo 1

nband 50

#spgroup 225

#brvltt -1

#Definition of the unit cell

acell 2.9778 2.9778 2.9778 angstrom

angdeg 60 60 60

#chkprim 0

#Definition of the atom types

ntypat 2

znucl 12 8

#Definition of the atoms

natom 2

typat 1 2

xred

0.0 0.0 0.0

0.500000 0.500000 0.500000

ecut 15.0

nstep 300

toldfe 1.0d-6

diemac 2.0

****

At the end, I see:

scfcge : ERROR -
Potential-based CG line minimization not converged after 13 restarts.
Action : read the eventual warnings about lack of convergence.
Some might be relevant. Otherwise, raise nband.

leave_new : decision taken to exit ...

Could you help me for this! Thank you very much!

Nguyen Ha

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Can't opt MgO cell?, nh nh, 08/08/2006
- Re: [abinit-forum] Can't opt MgO cell?, Xavier Gonze, 08/08/2006
  - Message not available
    - Re: [abinit-forum] Can't opt MgO cell?, Masayoshi Mikami, 08/08/2006
      - Re: [abinit-forum] Can't opt MgO cell?, Anglade Pierre-Matthieu, 08/08/2006
        
        {SPAM?} 回复： Re: [abinit-forum] Can't opt MgO cell?, Yong Liu, 08/09/2006