[Pw_forum] constrained dynamics
hanghui chen
chenhanghuipwscf at gmail.com
Wed Apr 6 22:01:41 CEST 2011
To whom it may concern,
I want to run constrained dynamics to relax the atoms. However, it
seems that if I use 'ion_dynamics = bfgs', the SHAKE algorithm does not
work. Is this true that the SHAKE algorithm is not implemented I use 'bfgs'
method to relax the atoms? Or I did something wrong? The input file is
attached below.
Thank you very much.
Hanghui Chen
Department of Physics, Yale University
&CONTROL
calculation='relax'
wf_collect=.false.
pseudo_dir = '~/psp'
outdir='/home/sohrab/hc336/scratch'
wfcdir='/home/sohrab/hc336/scratch'
prefix='STO-constrained'
tprnfor = .true.
tstress = .true.
disk_io='none'
verbosity='default'
dt=80.D0
/
&SYSTEM
ibrav= 6
celldm(1) = 7.27
celldm(3) = 4.0
nat= 10
ntyp= 3
ecutwfc = 30.0
ecutrho = 180.0
occupations= 'smearing'
smearing= 'gauss'
degauss=0.005
/
&ELECTRONS
diagonalization='david'
mixing_beta = 0.7D0
diago_david_ndim = 4
startingwfc='random'
startingpot='atomic'
conv_thr = 1.0d-9
/
&IONS
ion_dynamics = 'bfgs'
phase_space = 'full'
/
&CELL
cell_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Sr 87.62 038-Sr-ca-sp-vgrp.uspp.format.UPF
Ti 47.90 022-Ti-ca-sp-vgrp.uspp.format.UPF
O 16.00 008-O-ca--vgrp.uspp.format.UPF
ATOMIC_POSITIONS alat
Sr 0.00 0.00 0.00
Ti 0.50 0.50 0.50
O 0.50 0.50 0.01
O 0.00 0.50 0.52
O 0.50 0.00 0.52
Sr 0.00 0.00 1.01
Ti 0.50 0.50 1.50
O 0.50 0.50 1.02
O 0.00 0.50 1.51
O 0.50 0.00 1.51
K_POINTS automatic
6 6 2 1 1 1
CONSTRAINTS
1
'distance' 1 2
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