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[abinit-forum] problem constructing the .in file for Zr

From: Prasun Sharma Chowdhury <psc1983@gmail.com>
To: forum@abinit.org
Subject: [abinit-forum] problem constructing the .in file for Zr
Date: Sat, 2 May 2009 13:51:24 +0530
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Dear all,
              The .in file i constructed for Zr(P63/mmc space group) is given below... but running this gives me a space group of Cm m m. Can anyone tell where the problem is? again, is the rprime data we put is correct? the angles for Zr structure are 90 90 and 120 deg. where and how can i put tem? Thanking you all in advance,
prasun sharma chowdhury
VECC,Kolkata
WB, India

=====================================
# Zr

#Definition of occupation numbers
occopt 4
tsmear 0.01

#Definition of the unit cell
acell 2*6.0966   9.7126
rprim 0.5 -0.866 0.0
       0.5 0.866 0.0
       0.0 0.0 1.0

#Optimization of the lattice parameters
optcell 1
ionmov 3
ntime 10
dilatmx 1.05
ecutsm 0.5

#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 40


#Definition of the atoms
natom 1           # There is only one atom per cell
typat 1           # This atom is of type 1
xred

   0.0 0.0 0.0     # Triplet giving the REDUCED coordinate of atom 1.

#Definition of the planewave basis set
ecut 6.0         # Maximal kinetic energy cut-off, in Hartree

#Exchange-correlation functional
ixc 1             # LDA Teter Pade parametrization

#Definition of the k-point grid
kptopt 1          #
ngkpt 2 2 2       #
nshiftk 4         # of the reciprocal space. For a FCC real space lattice,
                  # like the present one, it actually corresponds to the
                  # so-called 4x4x4 Monkhorst-Pack grid, if the following shifts
                  # are used :
shiftk 0.5 0.5 0.5
       0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5

#Definition of the SCF procedure
nstep 10          # Maximal number of SCF cycles
toldfe 1.0d-6     # Will stop when, twice in a row, the difference
                  # between two consecutive evaluations of total energy
                  # differ by less than toldfe (in Hartree)
=====================================

[abinit-forum] problem constructing the .in file for Zr, Prasun Sharma Chowdhury, 05/02/2009
- Re: [abinit-forum] problem constructing the .in file for Zr, Pascal Boulet, 05/02/2009