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- From: myid520@hotmail.com
- To: forum@abinit.org
- Subject: Geometry Optimization of lonsdaleite phases of si
- Date: Sun, 9 Nov 2003 10:05:23 +0100
Dear ABINIT users:
I’m calculating the lonsdaleite phases of si which has the same structure as
wurtzite with the crystallographic symmetry of P63/mmc. Unfortunately when I
wanted to get the lattice constant through Geometry Optimization, the error
occurred and given the following log:
#################################################################
chkdilatmx: ERROR -
The new primitive vectors rprimd (an evolving quantity)
are too large with respect to the old rprimd and the accompanying dilatmx :
this large change of unit cell parameters is not allowed by the present
value of dilatmx.
You need at least dilatmx= 1.760168E+00
Action : increase the input variable dilatmx.
##################################################################
The Pseudopotential I used is Troullier-Martins pseudopotentials.The
following id the input file.
##########################################
# Crystalline silicon : lonsdaleite
ecut 15.0
#Optimization of the lattice parameters
optcell 1
ionmov 3
ntime 30
dilatmx 1.05
ecutsm 0.5
tolmxf 5.0d-5
#Definition of the k-point grids
kptopt 1
nshiftk 1
shiftk 0.0 0.0 0.5
ngkpt 2 2 2
acell 2*7.16 11.84
rprim 0.86602540378 0.5 0.0
-0.86602540378 0.5 0.0
0.0 0.0 1.0
#Definition of the atom types
ntype 1 # There is only one type of atom
znucl 14
#Definition of the atoms
natom 8
type 8*1
xred 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
3.3333333333E-01 6.6666666667E-01 1.2500000000E-01
3.3333333333E-01 6.6666666667E-01 3.7500000000E-01
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
6.6666666667E-01 3.3333333333E-01 6.2500000000E-01
6.6666666667E-01 3.3333333333E-01 8.7500000000E-01
6.6666666667E-01 3.3333333333E-01 1.0000000000E+00
#xcart -2.0669139637 3.58 0.0
-2.0669139637 3.58 1.48
-2.0669139637 3.58 4.44
-2.0669139637 3.58 5.92
2.0669139637 3.58 5.92
2.0669139637 3.58 7.4
2.0669139637 3.58 10.36
2.0669139637 3.58 11.84
chkprim 0
#Definition of the SCF procedure
nstep 30
toldff 5.0d-6
diemac 12.0
####################################################################
Do you have any suggestion for making this optimization succeeding?
Thanks in advance!
Zhenhua Zeng
- Geometry Optimization of lonsdaleite phases of si, myid520, 11/09/2003
- <Possible follow-up(s)>
- Re: Geometry Optimization of lonsdaleite phases of si, ilyes . hamdi, 11/10/2003
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