Commit 05577be7 authored by Marco Govoni's avatar Marco Govoni
Browse files

Removed Examples folder

parent 754ccada
# iprt eigenv. conv.
1.000000 -2.317449 1.000000
2.000000 -0.933600 1.000000
3.000000 -0.739098 1.000000
4.000000 -0.718498 1.000000
5.000000 -0.578129 1.000000
6.000000 -0.501152 1.000000
7.000000 -0.456338 1.000000
8.000000 -0.324798 1.000000
9.000000 -0.316770 1.000000
10.000000 -0.304255 0.000000
&control
calculation = 'scf'
restart_mode = 'from_scratch'
pseudo_dir = '/Users/marco/Work/WEST_PROJECT/QE_BEFORE_RELEASE/pseudo/'
outdir = '/Users/marco/Work/WEST_PROJECT/QE_BEFORE_RELEASE/tempdir/'
prefix = 'h2o'
wf_collect = .TRUE.
/
&system
ibrav=1,
celldm(1) =13.d0,
nat=3,
ntyp=2,
ecutwfc = 85.d0,
nbnd=16,
nosym=.true.
/
&electrons
conv_thr = 1.d-12
diago_full_acc = .TRUE.
/
ATOMIC_SPECIES
H 1.00794 H.pbe-vbc.UPF
O 15.9994 O.pbe-mt.UPF
ATOMIC_POSITIONS {angstrom}
O 0.0000 0.0000 0.1173
H 0.0000 0.7572 -0.4692
H 0.0000 -0.7572 -0.4692
K_POINTS {gamma}
Program PWSCF v.5.2.0 (svn rev. 11583) starts on 18Jun2015 at 17:38:14
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 8 processor cores
Number of MPI processes: 2
Threads/MPI process: 4
R & G space division: proc/nbgrp/npool/nimage = 2
Waiting for input...
Reading input from standard input
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
file H.pbe-vbc.UPF: wavefunction(s) 0S renormalized
file O.pbe-mt.UPF: wavefunction(s) 4f renormalized
gamma-point specific algorithms are used
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 2288 2288 567 116324 116324 14493
Max 2289 2289 570 116329 116329 14498
Sum 4577 4577 1137 232653 232653 28991
Tot 2289 2289 569
bravais-lattice index = 1
lattice parameter (alat) = 13.0000 a.u.
unit-cell volume = 2197.0000 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 85.0000 Ry
charge density cutoff = 340.0000 Ry
convergence threshold = 1.0E-12
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 13.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for H read from file:
H.pbe-vbc.UPF
MD5 check sum: 0ad67d0772b4eb71cad78a7d32695431
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 325 points, 0 beta functions with:
PseudoPot. # 2 for O read from file:
O.pbe-mt.UPF
MD5 check sum: a3e1ba1345403f1d3f3510e3a35dc3de
Pseudo is Norm-conserving, Zval = 6.0
Generated using Fritz-Haber code, data in Abinit PP tables
Using radial grid of 473 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
atomic species valence mass pseudopotential
H 1.00 1.00794 H ( 1.00)
O 6.00 15.99940 O( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0170511 )
2 H tau( 2) = ( 0.0000000 0.1100693 -0.0682046 )
3 H tau( 3) = ( 0.0000000 -0.1100693 -0.0682046 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 116327 G-vectors FFT dimensions: ( 80, 80, 80)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.77 Mb ( 7247, 16)
NL pseudopotentials 1.22 Mb ( 7247, 11)
Each V/rho on FFT grid 3.91 Mb ( 256000)
Each G-vector array 0.44 Mb ( 58165)
G-vector shells 0.01 Mb ( 1213)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 3.54 Mb ( 7247, 64)
Each subspace H/S matrix 0.03 Mb ( 64, 64)
Each <psi_i|beta_j> matrix 0.00 Mb ( 11, 16)
Arrays for rho mixing 31.25 Mb ( 256000, 8)
Initial potential from superposition of free atoms
starting charge 7.99997, renormalised to 8.00000
negative rho (up, down): 4.426E-06 0.000E+00
Starting wfc are 18 randomized atomic wfcs
total cpu time spent up to now is 1.4 secs
Self-consistent Calculation
iteration # 1 ecut= 85.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
negative rho (up, down): 1.049E-06 0.000E+00
total cpu time spent up to now is 4.6 secs
total energy = -34.18041744 Ry
Harris-Foulkes estimate = -34.51558905 Ry
estimated scf accuracy < 0.46155084 Ry
iteration # 2 ecut= 85.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.77E-03, avg # of iterations = 2.0
negative rho (up, down): 1.681E-07 0.000E+00
total cpu time spent up to now is 6.4 secs
total energy = -34.26818908 Ry
Harris-Foulkes estimate = -34.47780554 Ry
estimated scf accuracy < 0.43325766 Ry
iteration # 3 ecut= 85.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.42E-03, avg # of iterations = 2.0
negative rho (up, down): 1.382E-06 0.000E+00
total cpu time spent up to now is 8.2 secs
total energy = -34.36099220 Ry
Harris-Foulkes estimate = -34.36422623 Ry
estimated scf accuracy < 0.00651435 Ry
iteration # 4 ecut= 85.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.14E-05, avg # of iterations = 6.0
total cpu time spent up to now is 10.8 secs
total energy = -34.36226201 Ry
Harris-Foulkes estimate = -34.36250862 Ry
estimated scf accuracy < 0.00054949 Ry
iteration # 5 ecut= 85.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.87E-06, avg # of iterations = 4.0
total cpu time spent up to now is 12.8 secs
total energy = -34.36233644 Ry
Harris-Foulkes estimate = -34.36233849 Ry
estimated scf accuracy < 0.00000573 Ry
iteration # 6 ecut= 85.00 Ry beta=0.70
Davidson diagonalization with overlap
WARNING: 1 eigenvalues not converged in regterg
c_bands: 1 eigenvalues not converged
ethr = 7.16E-08, avg # of iterations = 20.0
total cpu time spent up to now is 17.6 secs
total energy = -34.36233768 Ry
Harris-Foulkes estimate = -34.36233779 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 7 ecut= 85.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.34E-09, avg # of iterations = 20.0
total cpu time spent up to now is 21.4 secs
total energy = -34.36233769 Ry
Harris-Foulkes estimate = -34.36233770 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 8 ecut= 85.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.71E-10, avg # of iterations = 7.0
total cpu time spent up to now is 23.6 secs
total energy = -34.36233769 Ry
Harris-Foulkes estimate = -34.36233769 Ry
estimated scf accuracy < 8.0E-10 Ry
iteration # 9 ecut= 85.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.95E-12, avg # of iterations = 11.0
total cpu time spent up to now is 25.9 secs
total energy = -34.36233769 Ry
Harris-Foulkes estimate = -34.36233769 Ry
estimated scf accuracy < 2.7E-11 Ry
iteration # 10 ecut= 85.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.39E-13, avg # of iterations = 7.0
total cpu time spent up to now is 27.8 secs
total energy = -34.36233769 Ry
Harris-Foulkes estimate = -34.36233769 Ry
estimated scf accuracy < 1.2E-12 Ry
iteration # 11 ecut= 85.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 29.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 14496 PWs) bands (ev):
-24.9642 -12.8179 -8.9278 -6.8511 -1.0600 1.8427 1.9035 2.3209
2.5175 2.7020 2.9159 4.0422 4.9829 5.1693 5.3452 5.5662
highest occupied, lowest unoccupied level (ev): -6.8511 -1.0600
! total energy = -34.36233769 Ry
Harris-Foulkes estimate = -34.36233769 Ry
estimated scf accuracy < 3.7E-14 Ry
The total energy is the sum of the following terms:
one-electron contribution = -55.07269207 Ry
hartree contribution = 29.07903721 Ry
xc contribution = -8.45078289 Ry
ewald contribution = 0.08210006 Ry
convergence has been achieved in 11 iterations
Writing output data file h2o.save
init_run : 1.58s CPU 1.31s WALL ( 1 calls)
electrons : 33.61s CPU 27.82s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.60s CPU 0.46s WALL ( 1 calls)
potinit : 0.72s CPU 0.59s WALL ( 1 calls)
Called by electrons:
c_bands : 22.61s CPU 18.47s WALL ( 11 calls)
sum_band : 4.01s CPU 3.28s WALL ( 11 calls)
v_of_rho : 6.56s CPU 5.34s WALL ( 12 calls)
mix_rho : 0.88s CPU 1.06s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.25s CPU 0.25s WALL ( 23 calls)
regterg : 22.25s CPU 18.09s WALL ( 11 calls)
Called by sum_band:
Called by *egterg:
h_psi : 20.90s CPU 16.36s WALL ( 100 calls)
g_psi : 0.16s CPU 0.17s WALL ( 88 calls)
rdiaghg : 0.08s CPU 0.08s WALL ( 99 calls)
Called by h_psi:
add_vuspsi : 0.11s CPU 0.12s WALL ( 100 calls)
General routines
calbec : 0.18s CPU 0.19s WALL ( 100 calls)
fft : 6.37s CPU 4.82s WALL ( 131 calls)
fftw : 21.52s CPU 16.29s WALL ( 778 calls)
Parallel routines
fft_scatter : 3.79s CPU 4.22s WALL ( 909 calls)
PWSCF : 35.28s CPU 29.26s WALL
This run was terminated on: 17:38:44 18Jun2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
&input_west
qe_prefix = 'h2o',
west_prefix = 'h2o',
outdir = '/Users/marco/Work/WEST_PROJECT/QE_BEFORE_RELEASE/tempdir/',
/
&wstat_control
wstat_calculation = 'S'
n_pdep_eigen = 10
trev_pdep = 1.d-5
/
&WFREQ_CONTROL
wfreq_calculation = "XWGQ"
n_pdep_eigen_to_use = 10
qp_bandrange(1) = 7
qp_bandrange(2) = 8
macropol_calculation = "N"
n_lanczos = 30
n_imfreq = 100
n_refreq = 100
ecut_imfreq = 120.0
ecut_refreq = 3.0
n_secant_maxiter = 7
/
This diff is collapsed.
&input_west
qe_prefix = 'h2o',
west_prefix = 'h2o',
outdir = '/Users/marco/Work/WEST_PROJECT/QE_BEFORE_RELEASE/tempdir/',
/
&wstat_control
wstat_calculation = 'S'
n_pdep_eigen = 10
trev_pdep = 1.d-5
/
This diff is collapsed.
#!/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 run a GW simulation for the H2O molecule"
# set the needed environment variables
. ../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x wstat.x wfreq.x"
PSEUDO_LIST="O.pbe-mt.UPF H.pbe-vbc.UPF"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$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 " Downloading $FILE to $PSEUDO_DIR...\c"
$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
fi
if test $? != 0; 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 $PARA_POSTFIX"
WSTAT_COMMAND="$PARA_PREFIX $BIN_DIR/wstat.x $PARA_POSTFIX"
WFREQ_COMMAND="$PARA_PREFIX $BIN_DIR/wfreq.x $PARA_POSTFIX"
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
cat > scf.in << EOF
&control
calculation = 'scf'
restart_mode = 'from_scratch'
pseudo_dir = '$PSEUDO_DIR/'
outdir = '$TMP_DIR/'
prefix = 'h2o'
wf_collect = .TRUE.
/
&system
ibrav=1,
celldm(1) =13.d0,
nat=3,
ntyp=2,
ecutwfc = 85.d0,
nbnd=16,
nosym=.true.
/
&electrons
conv_thr = 1.d-12
diago_full_acc = .TRUE.
/
ATOMIC_SPECIES
H 1.00794 H.pbe-vbc.UPF
O 15.9994 O.pbe-mt.UPF
ATOMIC_POSITIONS {angstrom}
O 0.0000 0.0000 0.1173
H 0.0000 0.7572 -0.4692
H 0.0000 -0.7572 -0.4692
K_POINTS {gamma}
EOF
$ECHO " computing the KS-DFT electronic structure for H2O...\c"
$PW_COMMAND < scf.in > scf.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO " running wstat.x as: $WSTAT_COMMAND"
cat > wstat.in << EOF
&input_west
qe_prefix = 'h2o',
west_prefix = 'h2o',
outdir = '$TMP_DIR/',
/
&wstat_control
wstat_calculation = 'S'
n_pdep_eigen = 10
trev_pdep = 1.d-5
/
EOF
$ECHO " computing the static screening for H2O...\c"
$WSTAT_COMMAND < wstat.in > wstat.out
check_failure $?
$ECHO " done"
$ECHO
$ECHO " running wfreq.x as: $WFREQ_COMMAND"
cat > wfreq.in << EOF
&input_west
qe_prefix = 'h2o',
west_prefix = 'h2o',
outdir = '$TMP_DIR/',
/
&wstat_control
wstat_calculation = 'S'
n_pdep_eigen = 10
trev_pdep = 1.d-5
/
&WFREQ_CONTROL
wfreq_calculation = "XWGQ"
n_pdep_eigen_to_use = 10
qp_bandrange(1) = 7
qp_bandrange(2) = 8
macropol_calculation = "N"
n_lanczos = 30
n_imfreq = 100
n_refreq = 100
ecut_imfreq = 120.0
ecut_refreq = 3.0
n_secant_maxiter = 7
/
EOF
$ECHO " computing the GW electronic structure for H2O...\c"
$WFREQ_COMMAND < wfreq.in > wfreq.out
check_failure $?
$ECHO " done"
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/h2o*
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR : done"
#!/bin/sh
# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
echo
echo "run_all_examples: starting"
dir=`pwd`
# run all examples
for dir in example*
do
if test -f $dir/run_example
then
sh $dir/run_example
fi
done
echo
echo "run_all_examples: done"
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