[Pw_forum] constrained dynamics

[hanghui chen]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110406/81bc9158/attachment.html>