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[abinit-forum] single atom energy calculations

From: florine bonald <florine.bonald@gmail.com>
To: forum@abinit.org
Subject: [abinit-forum] single atom energy calculations
Date: Sun, 3 May 2009 13:49:38 +0500
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Hi,

I have worked on ZnS nano structures. For the bulk, I have calculated the optimization with ecut 35 Hartree with following the convergency tests. For calculating the cohesive energy, I have arranged the following input file to calculate the energy of the single atom "Zn" atom, but I can not run it due to lack of memory!!! I would like to know if the following input is suitable for calculating single "Zn" atom energy:

# Zn isolated atom

ndtset 12

# Definition of the unit cell and ecut

acell: 8 8 8 acell+ 2 2 2
ecut 35

# Get the total energy of the isolated atom
   natom 1
nsppol 2
occopt 7
   nband 12
toldfe 1.0d-6
   xcart 0.0 0.0 0.0
tsmear 0.0005

#Definition of the atom types
ntypat 1
znucl 30

#Definition of the atoms
typat 1

#Definition of the k-point grid
nkpt 1

#Definition of the SCF procedure
nstep 1000
iprcel 45

mkmem 0

Regards,
Florin

[abinit-forum] single atom energy calculations, florine bonald, 05/03/2009
- Re: [abinit-forum] single atom energy calculations, Anglade Pierre-Matthieu, 05/04/2009