mirror of https://gitlab.com/QEF/q-e.git
Added simple test for pw2bgw.x, courtesy Georgy Samsonidze
This commit is contained in:
Paolo Giannozzi
parent
c6fecbada0
commit
6e01664329
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This example is the first step of the silicon example from BerkeleyGW. It
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produces several binary files (which can only be tested in BerkeleyGW) and
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2 ascii files (*.dat files included with the example). It uses the Si.bhs
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pseudopotential file.
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&input_pw2bgw
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prefix = 'si'
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real_or_complex = 1
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wfng_flag = .true.
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wfng_file = 'WFN'
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wfng_kgrid = .true.
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wfng_nk1 = 8
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wfng_nk2 = 8
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wfng_nk3 = 8
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wfng_dk1 = 0.0
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wfng_dk2 = 0.0
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wfng_dk3 = 0.0
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rhog_flag = .true.
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rhog_file = 'RHO'
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vxcg_flag = .true.
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vxcg_file = 'VXC'
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vxc0_flag = .true.
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vxc0_file = 'vxc0.dat'
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vxc_flag = .true.
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vxc_file = 'vxc.dat'
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vxc_integral = 'g'
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vxc_diag_nmin = 1
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vxc_diag_nmax = 33
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vxc_offdiag_nmin = 0
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vxc_offdiag_nmax = 0
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vxc_zero_rho_core = .true.
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vscg_flag = .true.
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vscg_file = 'VSC'
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vkbg_flag = .true.
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vkbg_file = 'VKB'
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/
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@ -0,0 +1,77 @@
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Program PW2BGW v.6.2 (svn rev. 14038) starts on 17Jan2018 at 7:49:49
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI & OpenMP), running on 4 processor cores
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Number of MPI processes: 4
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Threads/MPI process: 1
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MPI processes distributed on 1 nodes
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K-points division: npool = 2
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band groups division: nbgrp = 2
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Reading data from directory:
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./si.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PZ ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 649 649 199 11017 11017 1917
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NLCC is absent
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call write_wfng
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done write_wfng
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call write_vxcg
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done write_vxcg
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call write_vxc0
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done write_vxc0
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call write_vxc_g
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done write_vxc_g
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call write_vscg
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done write_vscg
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call write_vkbg
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done write_vkbg
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call write_rhog
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done write_rhog
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write_wfng : 0.13s CPU 0.16s WALL ( 1 calls)
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write_rhog : 0.00s CPU 0.00s WALL ( 1 calls)
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write_vxcg : 0.00s CPU 0.00s WALL ( 1 calls)
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write_vxc0 : 0.00s CPU 0.00s WALL ( 1 calls)
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write_vxc_g : 0.55s CPU 0.56s WALL ( 1 calls)
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write_vscg : 0.00s CPU 0.00s WALL ( 1 calls)
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write_vkbg : 0.03s CPU 0.09s WALL ( 1 calls)
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Called by write_wfng:
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real_wfng : 0.02s CPU 0.02s WALL ( 29 calls)
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PW2BGW : 0.83s CPU 1.35s WALL
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This run was terminated on: 7:49:50 17Jan2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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&control
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prefix = 'si'
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calculation = 'scf'
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verbosity = 'high'
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wf_collect = .true.
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tstress = .true.
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tprnfor = .true.
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outdir = '.'
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wfcdir = '.'
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pseudo_dir = '.'
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/
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&system
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ibrav = 0
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a = 5.43
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nat = 2
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ntyp = 1
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nbnd = 33
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ecutwfc = 45.0
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occupations = 'smearing'
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smearing = 'mp'
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degauss = 0.01
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/
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&electrons
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electron_maxstep = 100
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conv_thr = 1.0d-10
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mixing_mode = 'plain'
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mixing_beta = 0.7
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mixing_ndim = 8
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diagonalization = 'david'
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diago_david_ndim = 4
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diago_full_acc = .true.
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startingwfc = 'random'
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/
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CELL_PARAMETERS alat
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0.000000000 0.500000000 0.500000000
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0.500000000 0.000000000 0.500000000
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0.500000000 0.500000000 0.000000000
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ATOMIC_SPECIES
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Si 28.086 Si.bhs
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ATOMIC_POSITIONS crystal
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Si -0.125000000 -0.125000000 -0.125000000
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Si 0.125000000 0.125000000 0.125000000
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K_POINTS automatic
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8 8 8 0 0 0
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File diff suppressed because it is too large
Load Diff
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@ -0,0 +1,986 @@
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||||
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||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
1 28 -9.503189644 0.000000000
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1 29 -9.515438634 0.000000000
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1 30 -9.238011241 0.000000000
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1 31 -9.146311782 -0.000000000
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1 32 -9.370172034 -0.000000000
|
||||
1 33 -8.740239943 -0.000000000
|
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0.000000000 0.125000000 0.250000000 33 0
|
||||
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||||
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1 26 -9.217873185 0.000000000
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1 28 -9.574365041 0.000000000
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1 31 -9.461315000 -0.000000000
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1 32 -9.671934895 0.000000000
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1 33 -9.492188873 0.000000000
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0.000000000 0.125000000 0.375000000 33 0
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1 1 -10.609688239 0.000000000
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|
||||
1 18 -10.786901679 -0.000000000
|
||||
1 19 -10.908152251 0.000000000
|
||||
1 20 -10.908152232 -0.000000000
|
||||
1 21 -9.361395490 0.000000000
|
||||
1 22 -9.361395456 -0.000000000
|
||||
1 23 -8.730816255 0.000000000
|
||||
1 24 -8.730816265 -0.000000000
|
||||
1 25 -8.903712855 -0.000000000
|
||||
1 26 -8.903712853 -0.000000000
|
||||
1 27 -8.982600052 0.000000000
|
||||
1 28 -8.982599938 0.000000000
|
||||
1 29 -9.931103297 0.000000000
|
||||
1 30 -9.931103347 0.000000000
|
||||
1 31 -9.001090112 -0.000000000
|
||||
1 32 -9.001090314 -0.000000000
|
||||
1 33 -8.896314724 -0.000000000
|
||||
|
|
@ -0,0 +1,7 @@
|
|||
|
||||
--------------------------------------------
|
||||
spin Re Vxc(G=0) (eV) Im Vxc(G=0) (eV)
|
||||
--------------------------------------------
|
||||
1 -9.147354518587150 0.000000000000000
|
||||
--------------------------------------------
|
||||
|
||||
|
|
@ -0,0 +1,178 @@
|
|||
#!/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 use pw.x and pw2bgw.x toproduce files "
|
||||
$ECHO "for usage by BerkeleyGW."
|
||||
|
||||
# set the needed environment variables
|
||||
. ../../../environment_variables
|
||||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="pw.x pw2bgw.x"
|
||||
PSEUDO_LIST="Si.bhs"
|
||||
|
||||
$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 "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 $PARA_POSTFIX"
|
||||
PW2BGW_COMMAND="$PARA_PREFIX $BIN_DIR/pw2bgw.x $PARA_POSTFIX"
|
||||
$ECHO
|
||||
$ECHO " running pw.x as: $PW_COMMAND"
|
||||
$ECHO " running pw2bgw.x as: $PW2BGW_COMMAND"
|
||||
$ECHO
|
||||
|
||||
# self-consistent calculation
|
||||
cat > si.scf.in << EOF
|
||||
&control
|
||||
prefix = 'si'
|
||||
calculation = 'scf'
|
||||
verbosity = 'high'
|
||||
wf_collect = .true.
|
||||
tstress = .true.
|
||||
tprnfor = .true.
|
||||
restart_mode='from_scratch',
|
||||
pseudo_dir = '$PSEUDO_DIR/',
|
||||
outdir='$TMP_DIR/'
|
||||
/
|
||||
&system
|
||||
ibrav = 0
|
||||
a = 5.43
|
||||
nat = 2
|
||||
ntyp = 1
|
||||
nbnd = 33
|
||||
ecutwfc = 45.0
|
||||
occupations = 'smearing'
|
||||
smearing = 'mp'
|
||||
degauss = 0.01
|
||||
/
|
||||
&electrons
|
||||
electron_maxstep = 100
|
||||
conv_thr = 1.0d-10
|
||||
mixing_mode = 'plain'
|
||||
mixing_beta = 0.7
|
||||
mixing_ndim = 8
|
||||
diagonalization = 'david'
|
||||
diago_david_ndim = 4
|
||||
diago_full_acc = .true.
|
||||
startingwfc = 'random'
|
||||
/
|
||||
CELL_PARAMETERS alat
|
||||
0.000000000 0.500000000 0.500000000
|
||||
0.500000000 0.000000000 0.500000000
|
||||
0.500000000 0.500000000 0.000000000
|
||||
ATOMIC_SPECIES
|
||||
Si 28.086 Si.bhs
|
||||
ATOMIC_POSITIONS crystal
|
||||
Si -0.125000000 -0.125000000 -0.125000000
|
||||
Si 0.125000000 0.125000000 0.125000000
|
||||
K_POINTS automatic
|
||||
8 8 8 0 0 0
|
||||
EOF
|
||||
$ECHO " running the scf calculation...\c"
|
||||
$PW_COMMAND < si.scf.in > si.scf.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
# pw2bgw
|
||||
cat > si.pw2bgw.in << EOF
|
||||
|
||||
&input_pw2bgw
|
||||
prefix = 'si'
|
||||
outdir='$TMP_DIR/'
|
||||
real_or_complex = 1
|
||||
wfng_flag = .true.
|
||||
wfng_file = 'WFN'
|
||||
wfng_kgrid = .true.
|
||||
wfng_nk1 = 8
|
||||
wfng_nk2 = 8
|
||||
wfng_nk3 = 8
|
||||
wfng_dk1 = 0.0
|
||||
wfng_dk2 = 0.0
|
||||
wfng_dk3 = 0.0
|
||||
rhog_flag = .true.
|
||||
rhog_file = 'RHO'
|
||||
vxcg_flag = .true.
|
||||
vxcg_file = 'VXC'
|
||||
vxc0_flag = .true.
|
||||
vxc0_file = 'vxc0.dat'
|
||||
vxc_flag = .true.
|
||||
vxc_file = 'vxc.dat'
|
||||
vxc_integral = 'g'
|
||||
vxc_diag_nmin = 1
|
||||
vxc_diag_nmax = 33
|
||||
vxc_offdiag_nmin = 0
|
||||
vxc_offdiag_nmax = 0
|
||||
vxc_zero_rho_core = .true.
|
||||
vscg_flag = .true.
|
||||
vscg_file = 'VSC'
|
||||
vkbg_flag = .true.
|
||||
vkbg_file = 'VKB'
|
||||
/
|
||||
EOF
|
||||
$ECHO " running pw2bgw.x to save files for BerkeleyGW...\c"
|
||||
$PW2BGW_COMMAND < si.pw2bgw.in > si.pw2bgw.out
|
||||
check_failure $?
|
||||
$ECHO " done"
|
||||
|
||||
mv $TMP_DIR/vxc* ./
|
||||
|
||||
$ECHO " cleaning $TMP_DIR...\c"
|
||||
rm -rf $TMP_DIR/si.* $TMP_DIR/???
|
||||
|
||||
$ECHO
|
||||
$ECHO "$EXAMPLE_DIR: done"
|
||||
|
|
@ -133,3 +133,8 @@ fermisurf_example:
|
|||
This example generate input files for FermiSurfer
|
||||
(http://osdn.jp/projects/fermisurfer/) to display Fermi surfaces with
|
||||
color plots of the magnitude of the Fermi velocity and orbital characters.
|
||||
|
||||
BGW_example:
|
||||
This example generates output files for BerkeleyGW using the pw2bgw.x
|
||||
utility
|
||||
|
||||
Loading…
Reference in New Issue