[Pw_forum] (no subject)
clie
clie at aphy.iphy.ac.cn
Thu May 31 07:57:28 CEST 2007
Dear profssors,
i come across some troubles when i calculate the electron-phonon coupling usin
g pwscf , could you give me some suggestions , tkanks in advance.
#!/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
$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to calculate electron-phonon interaction"
$ECHO "coefficients for fcc GeH4."
# set the needed environment variables
. ../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x ph.x q2r.x matdyn.x"
PSEUDO_LIST="Ge.pz-bhs.UPF H.pz-van_ak.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 $DIR
fi
done
for DIR in "$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 $PARA_POSTFIX"
PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"
Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX"
MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running ph.x as: $PH_COMMAND"
$ECHO " running q2r.x as: $Q2R_COMMAND"
$ECHO " running matdyn.x as: $MATDYN_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
#
# SCF at dense k-mesh, good enough for electronic DOS
#
cat > GeH4.scf.fit.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='GeH4',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 8, celldm(1) =7.478, celldm(2)=0.76, celldm(3)=0.72, nat=10, ntyp= 2
,
ecutwfc =15.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.05,
la2F = .true.,
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ge 72.61 Ge.pz-bhs.UPF
H 1.000794 H.pz-van_ak.UPF
ATOMIC_POSITIONS
Ge 0.500000 0.000000 0.500000
Ge 0.000000 0.000000 0.000000
H 0.000000 0.388640 0.688119
H 0.500000 0.611360 0.188119
H 0.500000 0.388640 0.811881
H 0.000000 0.611360 0.311881
H 0.250000 0.357636 0.250000
H 0.250000 0.642364 0.750000
H 0.750000 0.642364 0.750000
H 0.750000 0.357636 0.250000
K_POINTS {automatic}
16 16 16 0.0 0.5 0.5
EOF
$ECHO " running the scf calculation with dense k-point grid...\c"
$PW_COMMAND < GeH4.scf.fit.in > GeH4.scf.fit.out
$ECHO " done"
#
# SCF at k-mesh good enough for phonons
#
cat > GeH4.scf.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='GeH4',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 8, celldm(1) =7.478, celldm(2)=0.76, celldm(3)=0.72, nat=10, ntyp= 2
ecutwfc =15.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.05
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ge 72.61 Ge.pz-bhs.UPF
H 1.000794 H.pz-van_ak.UPF
ATOMIC_POSITIONS
Ge 0.500000 0.000000 0.500000
Ge 0.000000 0.000000 0.000000
H 0.000000 0.388640 0.688119
H 0.500000 0.611360 0.188119
H 0.500000 0.388640 0.811881
H 0.000000 0.611360 0.311881
H 0.250000 0.357636 0.250000
H 0.250000 0.642364 0.750000
H 0.750000 0.642364 0.750000
H 0.750000 0.357636 0.250000
K_POINTS {automatic}
8 8 8 0.0 0.5 0.5
EOF
$ECHO " running the scf calculation...\c"
$PW_COMMAND < GeH4.scf.in > GeH4.scf.out
$ECHO " done"
#
cat > GeH4.elph.in << EOF
Electron-phonon coefficients for GeH4
&inputph
tr2_ph=1.0d-10,
prefix='GeH4',
fildvscf='GeH4dv',
amass(1)=72.61,
amass(2)=1.00794,
outdir='$TMP_DIR/',
fildyn='GeH4.dyn',
elph=.true.,
trans=.true.,
ldisp=.true.,
nq1=2, nq2=2, nq3=2
/
EOF
$ECHO " running the el-ph calculation...\c"
$PH_COMMAND < GeH4.elph.in > GeH4.elph.out
$ECHO " done"
#
# q2r and matdyn
#
cat > q2r.in << EOF
&input
fildyn='GeH4.dyn', flfrc='GeH4444.fc', la2F=.true.
/
EOF
$ECHO " running q2r...\c"
$Q2R_COMMAND < q2r.in > q2r.out
$ECHO " done"
#
#
#
cat > matdyn.in.freq << EOF
&input
asr='simple', amass(1)=72.61, amass(2)=1.00794,
flfrc='GeH4444.fc', flfrq='GeH4444.freq', la2F=.true., dos=.false.
/
19
0.000 0.0 0.0 0.0
0.125 0.0 0.0 0.0
0.250 0.0 0.0 0.0
0.375 0.0 0.0 0.0
0.500 0.0 0.0 0.0
0.750 0.0 0.0 0.0
1.000 0.0 0.0 0.0
0.825 0.125 0.125 0.0
0.750 0.250 0.250 0.0
0.625 0.375 0.375 0.0
0.500 0.500 0.500 0.0
0.325 0.325 0.325 0.0
0.250 0.250 0.250 0.0
0.125 0.125 0.125 0.0
0.000 0.000 0.000 0.0
0.125 0.125 0.000 0.0
0.250 0.250 0.000 0.0
0.325 0.325 0.000 0.0
0.500 0.500 0.000 0.0
EOF
$ECHO " running matdyn for frequency calculation...\c"
$MATDYN_COMMAND < matdyn.in.freq > matdyn.out.freq
$ECHO " done"
#
#
#
cat > matdyn.in.dos << EOF
&input
asr='simple', amass(1)=72.61, amass(2)=1.00794,
flfrc='GeH4444.fc', flfrq='GeH4444.freq', la2F=.true., dos=.true.
fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50
/
EOF
$ECHO " running matdyn for a2F(omega) calculation...\c"
$MATDYN_COMMAND < matdyn.in.dos > matdyn.out.dos
$ECHO " done"
This is my input file , and part of elph.out file is below.
......... calculate the e-p coupling at q(0,0,0) no error.........
q = ( 0.000000000 0.438596491 0.000000000 )
**************************************************************************
omega( 1) = -36.256771 [THz] = -1209.403744 [cm-1]
omega( 2) = -33.905968 [THz] = -1130.988878 [cm-1]
omega( 3) = -31.534608 [THz] = -1051.888298 [cm-1]
omega( 4) = -29.936477 [THz] = -998.580032 [cm-1]
omega( 5) = -28.175603 [THz] = -939.843185 [cm-1]
omega( 6) = -21.533181 [THz] = -718.274373 [cm-1]
omega( 7) = -20.483982 [THz] = -683.276640 [cm-1]
omega( 8) = -16.937416 [THz] = -564.975136 [cm-1]
omega( 9) = -15.854217 [THz] = -528.843275 [cm-1]
omega(10) = -10.364352 [THz] = -345.719856 [cm-1]
omega(11) = -9.156807 [THz] = -305.440234 [cm-1]
omega(12) = -6.312172 [THz] = -210.552797 [cm-1]
omega(13) = -5.744229 [THz] = -191.608114 [cm-1]
omega(14) = 1.611170 [THz] = 53.743192 [cm-1]
omega(15) = 2.091266 [THz] = 69.757593 [cm-1]
omega(16) = 4.095794 [THz] = 136.621875 [cm-1]
omega(17) = 5.432707 [THz] = 181.216804 [cm-1]
omega(18) = 8.428428 [THz] = 281.143952 [cm-1]
omega(19) = 11.978931 [THz] = 399.576795 [cm-1]
omega(20) = 13.995627 [THz] = 466.846959 [cm-1]
omega(21) = 21.724606 [THz] = 724.659678 [cm-1]
omega(22) = 22.544804 [THz] = 752.018713 [cm-1]
omega(23) = 24.793624 [THz] = 827.031757 [cm-1]
omega(24) = 26.424792 [THz] = 881.442025 [cm-1]
omega(25) = 27.241010 [THz] = 908.668308 [cm-1]
omega(26) = 37.560540 [THz] = 1252.893077 [cm-1]
omega(27) = 58.547230 [THz] = 1952.938376 [cm-1]
omega(28) = 65.537647 [THz] = 2186.115128 [cm-1]
omega(29) = 80.880266 [THz] = 2697.893215 [cm-1]
omega(30) = 83.409456 [THz] = 2782.258477 [cm-1]
**************************************************************************
Mode symmetry, C_s (m) point group:
omega( 1 - 1) = -1209.40374 [cm-1] --> A'
omega( 2 - 2) = -1130.98888 [cm-1] --> A'
omega( 3 - 3) = -1051.88830 [cm-1] --> A''
omega( 4 - 4) = -998.58003 [cm-1] --> A''
omega( 5 - 5) = -939.84319 [cm-1] --> A'
omega( 6 - 6) = -718.27437 [cm-1] --> A'
omega( 7 - 7) = -683.27664 [cm-1] --> A''
omega( 8 - 8) = -564.97514 [cm-1] --> A''
omega( 9 - 9) = -528.84327 [cm-1] --> A'
omega( 10 - 10) = -345.71986 [cm-1] --> A''
omega( 11 - 11) = -305.44023 [cm-1] --> A'
omega( 12 - 12) = -210.55280 [cm-1] --> A''
omega( 13 - 13) = -191.60811 [cm-1] --> A'
omega( 14 - 14) = 53.74319 [cm-1] --> A'
omega( 15 - 15) = 69.75759 [cm-1] --> A''
omega( 16 - 16) = 136.62187 [cm-1] --> A'
omega( 17 - 17) = 181.21680 [cm-1] --> A'
omega( 18 - 18) = 281.14395 [cm-1] --> A'
omega( 19 - 19) = 399.57679 [cm-1] --> A''
omega( 20 - 20) = 466.84696 [cm-1] --> A'
omega( 21 - 21) = 724.65968 [cm-1] --> A''
omega( 22 - 22) = 752.01871 [cm-1] --> A'
omega( 23 - 23) = 827.03176 [cm-1] --> A''
omega( 24 - 24) = 881.44203 [cm-1] --> A'
omega( 25 - 25) = 908.66831 [cm-1] --> A''
omega( 26 - 26) = 1252.89308 [cm-1] --> A'
omega( 27 - 27) = 1952.93838 [cm-1] --> A''
omega( 28 - 28) = 2186.11513 [cm-1] --> A'
omega( 29 - 29) = 2697.89322 [cm-1] --> A'
omega( 30 - 30) = 2782.25848 [cm-1] --> A'
**************************************************************************
electron-phonon interaction ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from lint : error # 73
cannot remap grid on k-point list
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
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