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Re: [abinit-forum] error with nband

From: matthieu verstraete <Matthieu.Verstraete@ulg.ac.be>
To: forum <forum@abinit.org>
Subject: Re: [abinit-forum] error with nband
Date: Mon, 22 Feb 2010 15:25:08 +0100
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This has been answered on the web forum. Please use that in the future for other questions.

http://forum.abinit.org/viewtopic.php?f=9&t=73

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On Mon, Feb 22, 2010 at 2:41 PM, Bahareh Malvandi <bahareh_malvandi@yahoo.com> wrote:

hello
I ran rf1 lesson for LaCoO3
my input variables are:

# Crystalline LaCoO3(cubic) : computation of the total energy
#

#Specific to ground state calculation

kptopt 1

tolvrs 1.0d-18
iscf 5

#######################################################################
#Common input variables

#Definition of the unit cell
acell 3*7.22
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0

#Definition of the atom types
ntypat 3
znucl 57 27 8

#Definition of the atoms
natom 5
typat 1 2 3 3 3
xred
0.0 0.0 0.0
0.5 0.5 0.5
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
#Gives the number of band, explicitely (do not take the default)
nband 15
#Exchange-correlation functional
ixc 1

#Definition of the planewave basis set
ecut 55.0

#Definition of the k-point grid
kptrlatt -4 4 4
4 -4 4
4 4 -4

#Definition of the SCF procedure
nstep 55
diemac 9.0

and the error in log file is:

,Min el dens= 7.6096E-05 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 1.3258E+00 el/bohr^3 at reduced coord. 0.5600 0.5600 0.5600
rhohxc_coll : enter with option, nspden 1 1
ETOT 46 -85.312003083360 -8.606E-05 1.641E-04 1.992E-01 0.000E+00 0.000E+00
scprqt: <Vxc>= -4.3537831E-01 hartree
findmin : lambda_predict -7.9456E-02 etotal_predict -8.5312079788E+01

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 ...
1

and if I increase the nband, in 3rd program in rf1 lesson an error occurs because of this increasing.
how can I solve this problem?

thanks

--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Prof. Matthieu Verstraete

Universite de Liège
Institut de Physique, Bat. B5, 3/7
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium

Associate member European Theoretical Spectroscopy Facility (ETSF http://www.etsf.eu)

Phone : +32 4 366 90 17
Fax : +32 4 366 36 29

Mail : matthieu.verstraete@ulg.ac.be
matthieu.jean.verstraete@gmail.com

[abinit-forum] error with nband, Bahareh Malvandi, 02/22/2010
- Re: [abinit-forum] error with nband, matthieu verstraete, 02/22/2010