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Metadynamics example adapted to new input. C.S. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2742 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbraccia 2006-01-28 23:06:13 +00:00
parent 4e04300a3f
commit c69c27bf01
1 changed files with 9 additions and 10 deletions
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19
examples/example28/run_example
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@ -11,8 +11,8 @@ $ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to run a meta-dynamics simulation (at T=0)"
$ECHO "(with both pw.x and cp.x) to explore different conformations of"
$ECHO "the Si6H6 molecule."
$ECHO "(with both pw.x and cp.x) to explore different conformations of a"
$ECHO "Si6H6 molecule."
# set the needed environment variables
. ../environment_variables
@ -107,15 +107,15 @@ cat > metadyn-pw.in << EOF
g_amplitude = 0.01D0,
fe_nstep = 80,
shake_nstep = 5,
ion_dynamics = "constrained-damp",
ion_dynamics = "damp",
pot_extrapolation = "second_order",
wfc_extrapolation = "second_order",
/
CONSTRAINTS
3
3 7 9
3 8 10
3 9 10
'distance' 7 9
'distance' 8 10
'distance' 9 10
ATOMIC_SPECIES
H 1.0 H.vbc.UPF
Si 1.0 Si.vbc.UPF
@ -177,15 +177,14 @@ cat > metadyn-cp.in << EOF
g_amplitude = 0.01D0,
fe_nstep = 80,
shake_nstep = 5,
ion_dynamics = "constrained-damp",
ion_dynamics = "damp",
ion_damping = 0.025D0,
/
CONSTRAINTS
3
3 7 9
3 8 10
3 9 10
'distance' 7 9
'distance' 8 10
'distance' 9 10
ATOMIC_SPECIES
H 1.0 H.vbc.UPF
Si 1.0 Si.vbc.UPF