[Pw_forum] Error in Espresso post-installation Test examples
D.A. Tompsett
dat36 at cam.ac.uk
Sat Nov 1 12:56:55 CET 2008
Dear Ian and All,
below is the input file. It is from directory example01 and every
calculation in it fails with the same message: read_namelists : error
Please let me know if you can see what is wrong.
Thanks,
David.
Input:
#!/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 calculate the total energy and"
$ECHO "the band structure of four simple systems: Si, Al, Cu, Ni."
# set the needed environment variables
. ../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x bands.x"
PSEUDO_LIST="Si.vbc.UPF Al.vbc.UPF Cu.pz-d-rrkjus.UPF NiUS.RRKJ3.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
$ECHO " done"
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
BANDS_COMMAND="$PARA_PREFIX $BIN_DIR/bands.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running bands.x as: $BANDS_COMMAND"
$ECHO
for diago in david cg ; do
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# self-consistent calculation
cat > si.scf.$diago.in << EOF
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='silicon',
tstress = .true.
tprnfor = .true.
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
ecutwfc =18.0,
/
&electrons
diagonalization='$diago'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Si 28.086 Si.vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS
10
0.1250000 0.1250000 0.1250000 1.00
0.1250000 0.1250000 0.3750000 3.00
0.1250000 0.1250000 0.6250000 3.00
0.1250000 0.1250000 0.8750000 3.00
0.1250000 0.3750000 0.3750000 3.00
0.1250000 0.3750000 0.6250000 6.00
0.1250000 0.3750000 0.8750000 6.00
0.1250000 0.6250000 0.6250000 3.00
0.3750000 0.3750000 0.3750000 1.00
0.3750000 0.3750000 0.6250000 3.00
EOF
$ECHO " running the scf calculation for Si...\c"
$PW_COMMAND < si.scf.$diago.in > si.scf.$diago.out
check_failure $?
$ECHO " done"
# band structure calculation along delta, sigma and lambda lines
cat > si.band.$diago.in << EOF
&control
calculation='bands'
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
prefix='silicon'
/
&system
ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
ecutwfc =18.0, nbnd = 8,
/
&electrons
diagonalization='$diago'
/
ATOMIC_SPECIES
Si 28.086 Si.vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS
28
0.0 0.0 0.0 1.0
0.0 0.0 0.1 1.0
0.0 0.0 0.2 1.0
0.0 0.0 0.3 1.0
0.0 0.0 0.4 1.0
0.0 0.0 0.5 1.0
0.0 0.0 0.6 1.0
0.0 0.0 0.7 1.0
0.0 0.0 0.8 1.0
0.0 0.0 0.9 1.0
0.0 0.0 1.0 1.0
0.0 0.0 0.0 1.0
0.0 0.1 0.1 1.0
0.0 0.2 0.2 1.0
0.0 0.3 0.3 1.0
0.0 0.4 0.4 1.0
0.0 0.5 0.5 1.0
0.0 0.6 0.6 1.0
0.0 0.7 0.7 1.0
0.0 0.8 0.8 1.0
0.0 0.9 0.9 1.0
0.0 1.0 1.0 1.0
0.0 0.0 0.0 1.0
0.1 0.1 0.1 1.0
0.2 0.2 0.2 1.0
0.3 0.3 0.3 1.0
0.4 0.4 0.4 1.0
0.5 0.5 0.5 1.0
EOF
$ECHO " running the band-structure calculation for Si...\c"
$PW_COMMAND < si.band.$diago.in > si.band.$diago.out
check_failure $?
$ECHO " done"
cat > si.bands.in << EOF
&inputpp
prefix='silicon',
outdir='$TMP_DIR'
filband='si.band'
lsym=.true.,
/
EOF
if test "`echo $diago`" = "david";
then
$ECHO " running the symmetry analysis for Si bands...\c"
$BANDS_COMMAND < si.bands.in > si.bands.out
$ECHO " done"
fi
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# self-consistent calculation
cat > al.scf.$diago.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
prefix='al'
tprnfor = .true.
tstress = .true.
/
&system
ibrav= 2, celldm(1) =7.50, nat= 1, ntyp= 1, ecutwfc =15.0,
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
/
&electrons
diagonalization='$diago'
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.98 Al.vbc.UPF
ATOMIC_POSITIONS
Al 0.00 0.00 0.00
K_POINTS
60
0.0625000 0.0625000 0.0625000 1.00
0.0625000 0.0625000 0.1875000 3.00
0.0625000 0.0625000 0.3125000 3.00
0.0625000 0.0625000 0.4375000 3.00
0.0625000 0.0625000 0.5625000 3.00
0.0625000 0.0625000 0.6875000 3.00
0.0625000 0.0625000 0.8125000 3.00
0.0625000 0.0625000 0.9375000 3.00
0.0625000 0.1875000 0.1875000 3.00
0.0625000 0.1875000 0.3125000 6.00
0.0625000 0.1875000 0.4375000 6.00
0.0625000 0.1875000 0.5625000 6.00
0.0625000 0.1875000 0.6875000 6.00
0.0625000 0.1875000 0.8125000 6.00
0.0625000 0.1875000 0.9375000 6.00
0.0625000 0.3125000 0.3125000 3.00
0.0625000 0.3125000 0.4375000 6.00
0.0625000 0.3125000 0.5625000 6.00
0.0625000 0.3125000 0.6875000 6.00
0.0625000 0.3125000 0.8125000 6.00
0.0625000 0.3125000 0.9375000 6.00
0.0625000 0.4375000 0.4375000 3.00
0.0625000 0.4375000 0.5625000 6.00
0.0625000 0.4375000 0.6875000 6.00
0.0625000 0.4375000 0.8125000 6.00
0.0625000 0.4375000 0.9375000 6.00
0.0625000 0.5625000 0.5625000 3.00
0.0625000 0.5625000 0.6875000 6.00
0.0625000 0.5625000 0.8125000 6.00
0.0625000 0.6875000 0.6875000 3.00
0.0625000 0.6875000 0.8125000 6.00
0.0625000 0.8125000 0.8125000 3.00
0.1875000 0.1875000 0.1875000 1.00
0.1875000 0.1875000 0.3125000 3.00
0.1875000 0.1875000 0.4375000 3.00
0.1875000 0.1875000 0.5625000 3.00
0.1875000 0.1875000 0.6875000 3.00
0.1875000 0.1875000 0.8125000 3.00
0.1875000 0.3125000 0.3125000 3.00
0.1875000 0.3125000 0.4375000 6.00
0.1875000 0.3125000 0.5625000 6.00
0.1875000 0.3125000 0.6875000 6.00
0.1875000 0.3125000 0.8125000 6.00
0.1875000 0.4375000 0.4375000 3.00
0.1875000 0.4375000 0.5625000 6.00
0.1875000 0.4375000 0.6875000 6.00
0.1875000 0.4375000 0.8125000 6.00
0.1875000 0.5625000 0.5625000 3.00
0.1875000 0.5625000 0.6875000 6.00
0.1875000 0.6875000 0.6875000 3.00
0.3125000 0.3125000 0.3125000 1.00
0.3125000 0.3125000 0.4375000 3.00
0.3125000 0.3125000 0.5625000 3.00
0.3125000 0.3125000 0.6875000 3.00
0.3125000 0.4375000 0.4375000 3.00
0.3125000 0.4375000 0.5625000 6.00
0.3125000 0.4375000 0.6875000 6.00
0.3125000 0.5625000 0.5625000 3.00
0.4375000 0.4375000 0.4375000 1.00
0.4375000 0.4375000 0.5625000 3.00
EOF
$ECHO " running the scf calculation for Al...\c"
$PW_COMMAND < al.scf.$diago.in > al.scf.$diago.out
check_failure $?
$ECHO " done"
# band structure calculation along delta, sigma and lambda lines
cat > al.band.$diago.in << EOF
&control
calculation='bands'
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
prefix='al'
/
&system
ibrav= 2, celldm(1) =7.50, nat= 1, ntyp= 1,
ecutwfc =15.0, nbnd = 8
/
&electrons
diagonalization='$diago'
/
ATOMIC_SPECIES
Al 26.98 Al.vbc.UPF
ATOMIC_POSITIONS
Al 0.00 0.00 0.00
K_POINTS
28
0.0 0.0 0.0 1.0
0.0 0.0 0.1 1.0
0.0 0.0 0.2 1.0
0.0 0.0 0.3 1.0
0.0 0.0 0.4 1.0
0.0 0.0 0.5 1.0
0.0 0.0 0.6 1.0
0.0 0.0 0.7 1.0
0.0 0.0 0.8 1.0
0.0 0.0 0.9 1.0
0.0 0.0 1.0 1.0
0.0 0.0 0.0 1.0
0.0 0.1 0.1 1.0
0.0 0.2 0.2 1.0
0.0 0.3 0.3 1.0
0.0 0.4 0.4 1.0
0.0 0.5 0.5 1.0
0.0 0.6 0.6 1.0
0.0 0.7 0.7 1.0
0.0 0.8 0.8 1.0
0.0 0.9 0.9 1.0
0.0 1.0 1.0 1.0
0.0 0.0 0.0 1.0
0.1 0.1 0.1 1.0
0.2 0.2 0.2 1.0
0.3 0.3 0.3 1.0
0.4 0.4 0.4 1.0
0.5 0.5 0.5 1.0
EOF
$ECHO " running the band-structure calculation for Al...\c"
$PW_COMMAND < al.band.$diago.in > al.band.$diago.out
check_failure $?
$ECHO " done"
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# self-consistent calculation
cat > cu.scf.$diago.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
prefix='cu'
tstress = .true.
tprnfor = .true.
/
&system
ibrav = 2, celldm(1) =6.73, nat= 1, ntyp= 1,
ecutwfc = 25.0, ecutrho = 300.0
occupations='smearing', smearing='gaussian', degauss=0.02
/
&electrons
diagonalization='$diago'
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Cu 63.55 Cu.pz-d-rrkjus.UPF
ATOMIC_POSITIONS
Cu 0.0 0.0 0.0
K_POINTS (automatic)
8 8 8 0 0 0
EOF
$ECHO " running the scf calculation for Cu...\c"
$PW_COMMAND < cu.scf.$diago.in > cu.scf.$diago.out
check_failure $?
$ECHO " done"
# band structure calculation along delta, sigma and lambda lines
cat > cu.band.$diago.in << EOF
&control
calculation='bands'
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
prefix='cu'
/
&system
ibrav = 2, celldm(1) =6.73, nat= 1, ntyp= 1,
ecutwfc = 25.0, ecutrho = 300.0, nbnd = 8
/
&electrons
diagonalization='$diago'
/
ATOMIC_SPECIES
Cu 63.55 Cu.pz-d-rrkjus.UPF
ATOMIC_POSITIONS
Cu 0.0 0.0 0.0
K_POINTS
28
0.0 0.0 0.0 1.0
0.0 0.0 0.1 1.0
0.0 0.0 0.2 1.0
0.0 0.0 0.3 1.0
0.0 0.0 0.4 1.0
0.0 0.0 0.5 1.0
0.0 0.0 0.6 1.0
0.0 0.0 0.7 1.0
0.0 0.0 0.8 1.0
0.0 0.0 0.9 1.0
0.0 0.0 1.0 1.0
0.0 0.0 0.0 1.0
0.0 0.1 0.1 1.0
0.0 0.2 0.2 1.0
0.0 0.3 0.3 1.0
0.0 0.4 0.4 1.0
0.0 0.5 0.5 1.0
0.0 0.6 0.6 1.0
0.0 0.7 0.7 1.0
0.0 0.8 0.8 1.0
0.0 0.9 0.9 1.0
0.0 1.0 1.0 1.0
0.0 0.0 0.0 1.0
0.1 0.1 0.1 1.0
0.2 0.2 0.2 1.0
0.3 0.3 0.3 1.0
0.4 0.4 0.4 1.0
0.5 0.5 0.5 1.0
EOF
$ECHO " running the band-structure calculation for Cu...\c"
$PW_COMMAND < cu.band.$diago.in > cu.band.$diago.out
check_failure $?
$ECHO " done"
cat > cu.bands.in << EOF
&inputpp
prefix='cu',
outdir='$TMP_DIR'
filband='cu.band'
lsym=.true.,
/
EOF
if test "`echo $diago`" = "david";
then
$ECHO " running the symmetry analysis for Cu bands...\c"
$BANDS_COMMAND < cu.bands.in > cu.bands.out
$ECHO " done"
fi
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# self-consistent calculation
cat > ni.scf.$diago.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
prefix='ni'
tprnfor = .true.,
tstress = .true.
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
nspin = 2, starting_magnetization(1)=0.7,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.02
/
&electrons
diagonalization='$diago'
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 NiUS.RRKJ3.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS
60
0.0625000 0.0625000 0.0625000 1.00
0.0625000 0.0625000 0.1875000 3.00
0.0625000 0.0625000 0.3125000 3.00
0.0625000 0.0625000 0.4375000 3.00
0.0625000 0.0625000 0.5625000 3.00
0.0625000 0.0625000 0.6875000 3.00
0.0625000 0.0625000 0.8125000 3.00
0.0625000 0.0625000 0.9375000 3.00
0.0625000 0.1875000 0.1875000 3.00
0.0625000 0.1875000 0.3125000 6.00
0.0625000 0.1875000 0.4375000 6.00
0.0625000 0.1875000 0.5625000 6.00
0.0625000 0.1875000 0.6875000 6.00
0.0625000 0.1875000 0.8125000 6.00
0.0625000 0.1875000 0.9375000 6.00
0.0625000 0.3125000 0.3125000 3.00
0.0625000 0.3125000 0.4375000 6.00
0.0625000 0.3125000 0.5625000 6.00
0.0625000 0.3125000 0.6875000 6.00
0.0625000 0.3125000 0.8125000 6.00
0.0625000 0.3125000 0.9375000 6.00
0.0625000 0.4375000 0.4375000 3.00
0.0625000 0.4375000 0.5625000 6.00
0.0625000 0.4375000 0.6875000 6.00
0.0625000 0.4375000 0.8125000 6.00
0.0625000 0.4375000 0.9375000 6.00
0.0625000 0.5625000 0.5625000 3.00
0.0625000 0.5625000 0.6875000 6.00
0.0625000 0.5625000 0.8125000 6.00
0.0625000 0.6875000 0.6875000 3.00
0.0625000 0.6875000 0.8125000 6.00
0.0625000 0.8125000 0.8125000 3.00
0.1875000 0.1875000 0.1875000 1.00
0.1875000 0.1875000 0.3125000 3.00
0.1875000 0.1875000 0.4375000 3.00
0.1875000 0.1875000 0.5625000 3.00
0.1875000 0.1875000 0.6875000 3.00
0.1875000 0.1875000 0.8125000 3.00
0.1875000 0.3125000 0.3125000 3.00
0.1875000 0.3125000 0.4375000 6.00
0.1875000 0.3125000 0.5625000 6.00
0.1875000 0.3125000 0.6875000 6.00
0.1875000 0.3125000 0.8125000 6.00
0.1875000 0.4375000 0.4375000 3.00
0.1875000 0.4375000 0.5625000 6.00
0.1875000 0.4375000 0.6875000 6.00
0.1875000 0.4375000 0.8125000 6.00
0.1875000 0.5625000 0.5625000 3.00
0.1875000 0.5625000 0.6875000 6.00
0.1875000 0.6875000 0.6875000 3.00
0.3125000 0.3125000 0.3125000 1.00
0.3125000 0.3125000 0.4375000 3.00
0.3125000 0.3125000 0.5625000 3.00
0.3125000 0.3125000 0.6875000 3.00
0.3125000 0.4375000 0.4375000 3.00
0.3125000 0.4375000 0.5625000 6.00
0.3125000 0.4375000 0.6875000 6.00
0.3125000 0.5625000 0.5625000 3.00
0.4375000 0.4375000 0.4375000 1.00
0.4375000 0.4375000 0.5625000 3.00
EOF
$ECHO " running the scf calculation for Ni...\c"
$PW_COMMAND < ni.scf.$diago.in > ni.scf.$diago.out
check_failure $?
$ECHO " done"
# band structure calculation along delta, sigma and lambda lines
cat > ni.band.$diago.in << EOF
&control
calculation='bands'
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
prefix='ni'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
nspin = 2, starting_magnetization(1)=0.7,
ecutwfc = 24.0, ecutrho = 288.0, nbnd = 8
/
&electrons
diagonalization='$diago'
/
ATOMIC_SPECIES
Ni 58.69 NiUS.RRKJ3.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS
28
0.0 0.0 0.0 1.0
0.0 0.0 0.1 1.0
0.0 0.0 0.2 1.0
0.0 0.0 0.3 1.0
0.0 0.0 0.4 1.0
0.0 0.0 0.5 1.0
0.0 0.0 0.6 1.0
0.0 0.0 0.7 1.0
0.0 0.0 0.8 1.0
0.0 0.0 0.9 1.0
0.0 0.0 1.0 1.0
0.0 0.0 0.0 1.0
0.0 0.1 0.1 1.0
0.0 0.2 0.2 1.0
0.0 0.3 0.3 1.0
0.0 0.4 0.4 1.0
0.0 0.5 0.5 1.0
0.0 0.6 0.6 1.0
0.0 0.7 0.7 1.0
0.0 0.8 0.8 1.0
0.0 0.9 0.9 1.0
0.0 1.0 1.0 1.0
0.0 0.0 0.0 1.0
0.1 0.1 0.1 1.0
0.2 0.2 0.2 1.0
0.3 0.3 0.3 1.0
0.4 0.4 0.4 1.0
0.5 0.5 0.5 1.0
EOF
$ECHO " running the band-structure calculation for Ni...\c"
$PW_COMMAND < ni.band.$diago.in > ni.band.$diago.out|
check_failure $?
$ECHO " done"
done
$ECHO
$ECHO "$EXAMPLE_DIR : done"
On Oct 31 2008, lan haiping wrote:
>Hi, David
>the error information has clearly shown that
>your input file has some wrong tag .
>please check it again ,or post to the forum with your
>input file
>
>On Sat, Nov 1, 2008 at 1:00 AM, David Tompsett <dat36 at cam.ac.uk> wrote:
>
>> Dear All,
>> I have recently compiled the parallel version of Quantum
>> Espresso without errors.
>>
>> But when I try to run some of the post-installation test examples I find
>> that each fails with:
>> Abort on node localhost due to MPI_Abort (Type 2)
>> So the program is calling abort.
>>
>> It looks like there is some error from: read_namelists : error
>> # 1
>> The output files have:
>>
>> Program PWSCF v.4.0.3 starts ...
>> Today is 31Oct2008 at 13:25:44
>>
>> Parallel version (MPI)
>>
>> Number of processors in use: 2
>> K-points division: npool = 2
>>
>> For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
>>
>> Current dimensions of program pwscf are:
>> Max number of different atomic species (ntypx) = 10
>> Max number of k-points (npk) = 40000
>> Max angular momentum in pseudopotentials (lmaxx) = 3
>>
>> from read_namelists : error # 1
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from
>> read_namelists : error # 1
>> reading namelist control
>>
>>
>>
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> stopping ...
>> bindloe04:0.MPID_Abort: bindloe04:0.MPI Abort by user Aborting program !
>> bindloe04:0.MPID_CH_Abort: bindloe04:0.Aborting program!
>> bindloe04:1.MPID_Abort: bindloe04:1.MPI Abort by user Aborting program !
>> bindloe04:1.MPID_CH_Abort: bindloe04:1.Aborting program!
>>
>>
>>
>> What could cause this?
>>
>> Thanks for your help,
>> David Tompsett.
>>
>> --
>> David A. Tompsett
>> Quantum Matter Group
>> Cavendish Laboratory
>> J. J. Thomson Avenue
>> Cambridge CB3 0HE
>> U.K.
>> Tel: +44 7907 566351 (mobile)
>> Fax: +44 1223 337351
>> http://www-qm.phy.cam.ac.uk/
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
>
>
--
David A. Tompsett
Quantum Matter Group
Cavendish Laboratory
J. J. Thomson Avenue
Cambridge CB3 0HE
U.K.
Tel: +44 7907 566351 (mobile)
Fax: +44 1223 337351
http://www-qm.phy.cam.ac.uk/
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