[Pw_forum] Constraints
yuva rani
syuva2987 at gmail.com
Tue Jun 14 03:56:45 CEST 2011
Hi, thank for your suggestion. But still I am not clear for
constraining the parameters. I have attached the input file for
aluminium pentacene stack with 148 atoms. I need to constraint the
interplanar distance between the top layer of aluminium and pentacene
stack during relaxaton. So please give me the conditions used for such
constraints.
I also have another question about K_points. Give me the suggestion of
how to set the k_points for the system we contructed.
Thanks in advance.
-------------- next part --------------
#!/bin/sh
# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`
# check whether ECHO has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
# function to test the exit status of a job
. ../check_failure.sh
$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use pw.x to compute the equilibrium geometry"
$ECHO "of a simple molecule, alpen."
$ECHO "In the latter case the relaxation is performed in two ways:"
$ECHO "1) using the quasi-Newton BFGS algorithm"
$ECHO "2) using a damped dynamics algorithm."
# set the needed environment variables
#. ../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST=" Al.pz-vbc.UPF H.pz-vbc.UPF C.pz-vbc.UPF "
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
if test ! -d $DIR ; then
$ECHO
$ECHO "ERROR: $DIR not existent or not a directory"
$ECHO "Aborting"
exit 1
fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results
# check for executables
for FILE in $BIN_LIST ; do
if test ! -x $BIN_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
$ECHO "Aborting"
exit 1
fi
done
# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
$ECHO "Aborting"
exit 1
fi
done
$ECHO " done"
# for parallel calculation
PARA_PREFIX="mpiexec -np 8"
PARA_POSTFIX="-npool 4"
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# self-consistent calculation
cat > alpen148.rx.in << EOF
&CONTROL
calculation = "relax",
nstep = 200,
pseudo_dir = "$PSEUDO_DIR",
outdir = "$TMP_DIR",
/
&SYSTEM
ibrav = 8,
celldm(1) = 16,
celldm(2) = 0.5,
celldm(3) = 1.77,
nat = 148,
ntyp = 3,
ecutwfc = 12.D0,
occupations = "smearing",
smearing = "methfessel-paxton",
degauss = 0.05D0,
/
&ELECTRONS
electron_maxstep = 700
conv_thr = 1.D-6,
mixing_beta = 0.3D0,
/
&IONS
bfgs_ndim = 3,
/
ATOMIC_SPECIES
Al 1.00 Al.pz-vbc.UPF
H 1.00 H.pz-vbc.UPF
C 1.00 C.pz-vbc.UPF
ATOMIC_POSITIONS {bohr}
Al 11.039040 5.580000 24.296861
Al 15.088000 5.580000 24.296861
Al 2.940000 5.580000 24.296861
Al 6.988960 5.580000 24.296861
Al 11.039040 5.580000 0.000000
Al 15.088000 5.580000 0.000000
Al 2.940000 5.580000 0.000000
Al 6.988960 5.580000 0.000000
Al 11.039040 5.580000 4.050043
Al 15.088000 5.580000 4.050043
Al 2.940000 5.580000 4.050043
Al 6.988960 5.580000 4.050043
Al 11.039040 5.580000 8.098954
Al 15.088000 5.580000 8.098954
Al 2.940000 5.580000 8.098954
Al 6.988960 5.580000 8.098954
Al 11.039040 5.580000 12.148997
Al 15.088000 5.580000 12.148997
Al 2.940000 5.580000 12.148997
Al 6.988960 5.580000 12.148997
Al 11.039040 5.580000 16.197907
Al 15.088000 5.580000 16.197907
Al 2.940000 5.580000 16.197907
Al 6.988960 5.580000 16.197907
Al 11.039040 5.580000 20.247101
Al 15.088000 5.580000 20.247101
Al 2.940000 5.580000 20.247101
Al 6.988960 5.580000 20.247101
Al 13.063040 3.555040 24.296861
Al 0.915040 3.555040 24.296861
Al 4.964000 3.555040 24.296861
Al 9.013920 3.555040 24.296861
Al 13.063040 3.555040 0.000000
Al 0.915040 3.555040 0.000000
Al 4.964000 3.555040 0.000000
Al 9.013920 3.555040 0.000000
Al 13.063040 3.555040 4.050043
Al 0.915040 3.555040 4.050043
Al 4.964000 3.555040 4.050043
Al 9.013920 3.555040 4.050043
Al 13.063040 3.555040 8.098954
Al 0.915040 3.555040 8.098954
Al 4.964000 3.555040 8.098954
Al 9.013920 3.555040 8.098954
Al 13.063040 3.555040 12.148997
Al 0.915040 3.555040 12.148997
Al 4.964000 3.555040 12.148997
Al 9.013920 3.555040 12.148997
Al 13.063040 3.555040 16.197907
Al 0.915040 3.555040 16.197907
Al 4.964000 3.555040 16.197907
Al 9.013920 3.555040 16.197907
Al 13.063040 3.555040 20.247101
Al 0.915040 3.555040 20.247101
Al 4.964000 3.555040 20.247101
Al 9.013920 3.555040 20.247101
Al 11.039040 3.555040 26.297102
Al 15.088000 3.555040 26.297102
Al 2.940000 3.555040 26.297102
Al 6.988960 3.555040 26.297102
Al 11.039040 3.555040 2.024880
Al 15.088000 3.555040 2.024880
Al 2.940000 3.555040 2.024880
Al 6.988960 3.555040 2.024880
Al 11.039040 3.555040 6.074074
Al 15.088000 3.555040 6.074074
Al 2.940000 3.555040 6.074074
Al 6.988960 3.555040 6.074074
Al 11.039040 3.555040 10.124117
Al 15.088000 3.555040 10.124117
Al 2.940000 3.555040 10.124117
Al 6.988960 3.555040 10.124117
Al 11.039040 3.555040 14.173027
Al 15.088000 3.555040 14.173027
Al 2.940000 3.555040 14.173027
Al 6.988960 3.555040 14.173027
Al 11.039040 3.555040 18.223070
Al 15.088000 3.555040 18.223070
Al 2.940000 3.555040 18.223070
Al 6.988960 3.555040 18.223070
Al 11.039040 3.555040 22.271981
Al 15.088000 3.555040 22.271981
Al 2.940000 3.555040 22.271981
Al 6.988960 3.555040 22.271981
Al 13.063040 5.580000 26.297102
Al 0.915040 5.580000 26.297102
Al 4.964000 5.580000 26.297102
Al 9.013920 5.580000 26.297102
Al 13.063040 5.580000 2.024880
Al 0.915040 5.580000 2.024880
Al 4.964000 5.580000 2.024880
Al 9.013920 5.580000 2.024880
Al 13.063040 5.580000 6.074074
Al 0.915040 5.580000 6.074074
Al 4.964000 5.580000 6.074074
Al 9.013920 5.580000 6.074074
Al 13.063040 5.580000 10.124117
Al 0.915040 5.580000 10.124117
Al 4.964000 5.580000 10.124117
Al 9.013920 5.580000 10.124117
Al 13.063040 5.580000 14.173027
Al 0.915040 5.580000 14.173027
Al 4.964000 5.580000 14.173027
Al 9.013920 5.580000 14.173027
Al 13.063040 5.580000 18.223070
Al 0.915040 5.580000 18.223070
Al 4.964000 5.580000 18.223070
Al 9.013920 5.580000 18.223070
Al 13.063040 5.580000 22.271981
Al 0.915040 5.580000 22.271981
Al 4.964000 5.580000 22.271981
Al 9.013920 5.580000 22.271981
C 5.627040 0.000000 22.367986
C 4.193920 0.000000 22.362888
C 6.326080 0.000000 21.194971
C 5.647040 0.000000 19.929067
C 4.192000 0.000000 19.923970
C 3.504960 0.000000 21.183926
C 6.332000 0.000000 18.720936
C 5.657920 0.000000 17.477122
C 4.200960 0.000000 17.472024
C 3.516960 0.000000 18.709891
C 6.343040 0.000000 16.253131
C 5.667040 0.000000 15.024043
C 4.210080 0.000000 15.018946
C 3.524960 0.000000 16.242086
C 6.351040 0.000000 13.785043
C 5.676000 0.000000 12.572098
C 4.220000 0.000000 12.565867
C 3.535040 0.000000 13.775131
C 6.364000 0.000000 11.311008
C 5.675040 0.000000 10.132046
C 4.240960 0.000000 10.126949
C 3.542080 0.000000 11.299963
H 6.155040 0.000000 23.318971
H 3.660000 0.000000 23.309059
H 7.412960 0.000000 21.196104
H 2.416960 0.000000 21.177979
H 7.420960 0.000000 18.724901
H 2.428000 0.000000 18.705926
H 7.431040 0.000000 16.257096
H 2.436960 0.000000 16.238122
H 7.440000 0.000000 13.789008
H 2.447040 0.000000 13.770883
H 7.451040 0.000000 11.318088
H 6.208960 0.000000 9.185875
H 3.713920 0.000000 9.177096
H 2.455040 0.000000 11.297981
K_POINTS
3
0.125 0.125 0.0 1.0
0.125 0.375 0.0 2.0
0.375 0.375 0.0 1.0
EOF
$ECHO " running the geometry relaxation for alpen...\c"
$PW_COMMAND < alpen148.rx.in > alpen148.rx.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"
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