From c69c27bf0192732bdb5d2a0bff9b8d5fd63216ba Mon Sep 17 00:00:00 2001
From: sbraccia <sbraccia@c92efa57-630b-4861-b058-cf58834340f0>
Date: Sat, 28 Jan 2006 23:06:13 +0000
Subject: [PATCH] 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
---
 examples/example28/run_example | 19 +++++++++----------
 1 file changed, 9 insertions(+), 10 deletions(-)

diff --git a/examples/example28/run_example b/examples/example28/run_example
index 81b49e308..db9dd2820 100755
--- a/examples/example28/run_example
+++ b/examples/example28/run_example
@@ -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