diff --git a/GWW/examples/example04/run_example b/GWW/examples/example04/run_example
index a5c48e0cd..91f309394 100755
--- a/GWW/examples/example04/run_example
+++ b/GWW/examples/example04/run_example
@@ -124,7 +124,6 @@ EOF
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
prefix = 'ag',
- wf_collect = .true.,
/
&SYSTEM
ibrav= 2,
diff --git a/PHonon/examples/example08/run_xml_example b/PHonon/examples/example08/run_xml_example
deleted file mode 100644
index 236465973..000000000
--- a/PHonon/examples/example08/run_xml_example
+++ /dev/null
@@ -1,562 +0,0 @@
-#!/bin/sh
-
-###############################################################################
-##
-## HIGH VERBOSITY EXAMPLE
-##
-###############################################################################
-
-# 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
-$ECHO "This example tests ph.x with PAW"
-$ECHO "It calculates the phonon modes of C at the gamma and X points"
-$ECHO "and the vibrational modes of a molecule (CH4) at Gamma."
-$ECHO
-
-# set the needed environment variables
-. ../../../environment_variables
-
-# required executables and pseudopotentials
-BIN_LIST="pw.x ph.x"
-PSEUDO_LIST="H.pz-kjpaw.UPF C.pz-kjpaw.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 "Downloading $FILE to $PSEUDO_DIR...\c"
- $WGET $PSEUDO_DIR/$FILE \
- http://www.quantum-espresso.org/pseudo/1.3/UPF/$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 $PARA_POSTFIX"
-PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"
-$ECHO
-$ECHO " running pw.x as: $PW_COMMAND"
-$ECHO " running ph.x as: $PH_COMMAND"
-$ECHO
-
-# clean TMP_DIR
-$ECHO " cleaning $TMP_DIR...\c"
-rm -rf $TMP_DIR/*
-$ECHO " done"
-
-# self-consistent calculation for C with PAW-PP
-cat > c.scf.xml << EOF
-
-
-
-
-
- |
-
-
- 0.0 0.0 0.0 0.0 0.0
-
-
- |
-
-
-
-
- 0.0
-
-
- C.pz-kjpaw.UPF
-
-
-
-
-
-
-
-
- 0.00 0.00 0.00
-
-
-
-
-
-
- 0.25 0.25 0.25
-
-
-
-
-
-
-
-
-
-
- from_scratch
-
-
-
-
-
- $PSEUDO_DIR/
-
-
-
-
-
- $TMP_DIR/
-
-
-
-
-
-
-
-
-
- 27.0
-
-
-
-
-
- 300.0
-
-
-
-
-
- 1.0d-9
-
-
-
-
-
- 32
-
-
-
-
-
- 32
-
-
-
-
-
- 32
-
-
-
-
-
- 0.7
-
-
-
-
-
-
-
-
- 4 4 4 1 1 1
-
-
-
-
-EOF
-$ECHO " running the scf calculation for C...\c"
-$PW_COMMAND < c.scf.xml > c.scf.out
-check_failure $?
-$ECHO " done"
-
-# phonon calculation at G
-cat > c.phG.in << EOF
-phonons of C at Gamma
- &inputph
- tr2_ph=1.0d-14,
- epsil=.true.,
- zue=.true.
- prefix='C',
- fildyn='Cg.dyn',
- outdir='$TMP_DIR/'
- /
-0.0 0.0 0.0
-EOF
-$ECHO " running the phonon calculation for C at Gamma...\c"
-$PH_COMMAND < c.phG.in > c.phG.out
-check_failure $?
-$ECHO " done"
-
-# phonon calculation at X
-cat > c.phX.in << EOF
-phonons of C at X
- &inputph
- tr2_ph=1.0d-14,
- prefix='C',
- fildyn='CX.dyn',
- outdir='$TMP_DIR/'
- /
-1.0 0.0 0.0
-EOF
-$ECHO " running the phonon calculation for C at X...\c"
-$PH_COMMAND < c.phX.in > c.phX.out
-check_failure $?
-$ECHO " done"
-
-# self-consistent calculation for Cu PBE with PAW-PP
-cat > Cu.scf_pbe.xml << EOF
-
-
-
-
-
-
-
-
- 0.0 0.0 0.0 0.0 0.0
-
-
- |
-
-
-
-
- 0.0
-
-
- Cu.pbe-kjpaw.UPF
-
-
-
-
-
-
-
-
- 0.00 0.00 0.00
-
-
-
-
-
-
-
-
-
-
- from_scratch
-
-
-
-
-
- $PSEUDO_DIR/
-
-
-
-
-
- $TMP_DIR/
-
-
-
-
-
-
-
-
-
- 30.0
-
-
-
-
-
- 700.0
-
-
-
-
-
- 1.0d-9
-
-
-
-
-
- 0.7
-
-
-
-
-
-
-
-
-
- smearing
-
-
-
-
-
- mp
-
-
-
-
-
- 0.01
-
-
-
-
-
-
-
-
-
- 4 4 4 1 1 1
-
-
-
-
-EOF
-$ECHO " running the scf calculation for Cu with GGA-PBE...\c"
-$PW_COMMAND < Cu.scf_pbe.xml > Cu.scf_pbe.out
-check_failure $?
-$ECHO " done"
-
-# phonon calculation at G
-cat > Cu.phG_pbe.in << EOF
-phonons of Cu at Gamma
- &inputph
- tr2_ph=1.0d-14,
- prefix='Cu',
- fildyn='Cug.dyn',
- outdir='$TMP_DIR/'
- /
-0.0 0.0 0.0
-EOF
-$ECHO " running the phonon calculation for Cu at Gamma with GGA-PBE...\c"
-$PH_COMMAND < Cu.phG_pbe.in > Cu.phG_pbe.out
-check_failure $?
-$ECHO " done"
-
-
-# Self consistent calculation for CH4
-cat > ch4.scf.xml << EOF
-
-
-
-
-
-
-
-
-
- 0.0 0.0 0.0 0.0 0.0
-
-
- |
-
-
-
-
- 1.0
-
-
- H.pz-kjpaw.UPF
-
-
-
-
- 12.0
-
-
- C.pz-kjpaw.UPF
-
-
-
-
-
-
-
-
- 0.080728893 0.080728893 0.080728893
-
-
-
-
-
-
- -0.080728893 -0.080728893 0.080728893
-
-
-
-
-
-
- 0.080728893 -0.080728893 -0.080728893
-
-
-
-
-
-
- -0.080728893 0.080728893 -0.080728893
-
-
-
-
-
-
- 0.000000000 0.000000000 0.0000000000
-
-
-
-
-
-
-
-
-
-
- from_scratch
-
-
-
-
-
- $PSEUDO_DIR/
-
-
-
-
-
- $TMP_DIR/
-
-
-
-
-
- true
-
-
-
-
-
-
-
-
-
- 25.0
-
-
-
-
-
- 300.0
-
-
-
-
-
- 0.5
-
-
-
-
-
- 1.0d-10
-
-
-
-
-
-
-
-
- 0.0 0.0 0.0 1.0
-
-
-
-
-EOF
-$ECHO " running the scf calculation for CH4...\c"
-$PW_COMMAND < ch4.scf.xml > ch4.scf.out
-check_failure $?
-$ECHO " done"
-
-# normal mode calculation for CH4
-cat > ch4.nm.in << EOF
-vibrations of ch4
- &inputph
- tr2_ph=4.0d-17,
- prefix='ch4',
- outdir='$TMP_DIR',
- amass(1)=1.d0,
- amass(2)=12.d0,
- asr=.true.,
- zue=.true.,
- epsil=.true.,
- trans=.true.,
- fildyn='ch4.dyn',
- /
-0.0 0.0 0.0
-EOF
-$ECHO " running normal mode calculation for CH4...\c"
-$PH_COMMAND < ch4.nm.in > ch4.nm.out
-check_failure $?
-$ECHO " done"
-
-$ECHO
-$ECHO "$EXAMPLE_DIR: done"
diff --git a/PP/examples/BGW_example/run_example b/PP/examples/BGW_example/run_example
index 968bf3d51..6adb6ec7a 100755
--- a/PP/examples/BGW_example/run_example
+++ b/PP/examples/BGW_example/run_example
@@ -82,7 +82,6 @@ cat > si.scf.in << EOF
prefix = 'si'
calculation = 'scf'
verbosity = 'high'
- wf_collect = .true.
tstress = .true.
tprnfor = .true.
restart_mode='from_scratch',
diff --git a/PP/examples/ForceTheorem_example/run_example b/PP/examples/ForceTheorem_example/run_example
index 34177ff31..65fb9572a 100755
--- a/PP/examples/ForceTheorem_example/run_example
+++ b/PP/examples/ForceTheorem_example/run_example
@@ -137,7 +137,6 @@ cat > par.in << EOF
outdir = '$TMP_DIR/',
prefix='par'
verbosity = 'high'
- wf_collect = .true.
/
&system
ibrav = 4,
@@ -189,7 +188,6 @@ cat > per.in << EOF
outdir = '$TMP_DIR/',
prefix='per'
verbosity = 'high'
- wf_collect = .true.
/
&system
ibrav = 4,
diff --git a/PP/examples/WannierHam_example/README b/PP/examples/WannierHam_example/README
index f4dba16bd..472c2ead7 100644
--- a/PP/examples/WannierHam_example/README
+++ b/PP/examples/WannierHam_example/README
@@ -12,7 +12,6 @@ nosym=.true.
noinv=.true.
integration='smearing'
degauss=0.01
-wf_collect=.true. (if you run parallel job)
in &control namelist
From nscf calculation we need eigenvalues and eigenvectors of full Hamiltonian on every k-point and the Fermi energy (for Wannier functions occupation calculation).
diff --git a/PP/examples/WannierHam_example/run_example b/PP/examples/WannierHam_example/run_example
index eb7e6de24..6817c168a 100755
--- a/PP/examples/WannierHam_example/run_example
+++ b/PP/examples/WannierHam_example/run_example
@@ -120,7 +120,6 @@ cat > NiO.nscf.in << EOF
prefix='NiO',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
- wf_collect=.true.
/
&system
ibrav=0, celldm(1)=7.92664836,
diff --git a/PP/examples/pw2gw_example/run_example b/PP/examples/pw2gw_example/run_example
index 6673c34a1..bc8f9342c 100755
--- a/PP/examples/pw2gw_example/run_example
+++ b/PP/examples/pw2gw_example/run_example
@@ -96,7 +96,6 @@ cat > bn.scf.in << EOF
outdir = '$TMP_DIR'
verbosity = 'high'
disk_io = 'minimal'
- wf_collect = .true.
/
&system
ibrav = 4
@@ -145,7 +144,6 @@ cat > bn.nscf.in << EOF
outdir = '$TMP_DIR'
verbosity = 'high'
disk_io = 'minimal'
- wf_collect = .true.
/
&system
ibrav = 4
diff --git a/PWCOND/examples/example01/run_xml_example b/PWCOND/examples/example01/run_xml_example
deleted file mode 100755
index ba808a0e5..000000000
--- a/PWCOND/examples/example01/run_xml_example
+++ /dev/null
@@ -1,923 +0,0 @@
-#!/bin/sh
-
-###############################################################################
-##
-## HIGH VERBOSITY EXAMPLE
-##
-###############################################################################
-
-# 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
-$ECHO "This example shows how to use pw.x and pwcond.x to calculate the"
-$ECHO "complex bands and the transmission coefficient of an open quantum"
-$ECHO "system."
-
-# set the needed environment variables
-. ../../../environment_variables
-
-# required executables and pseudopotentials
-
-BIN_LIST="pw.x pwcond.x"
-PSEUDO_LIST="H.pz-vbc.UPF Al.pz-vbc.UPF Ni.pz-nd-rrkjus.UPF"
-
-$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 "Downloading $FILE to $PSEUDO_DIR...\c"
- $WGET $PSEUDO_DIR/$FILE \
- http://www.quantum-espresso.org/pseudo/1.3/UPF/$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 $PARA_POSTFIX"
-PWCOND_COMMAND="$PARA_PREFIX $BIN_DIR/pwcond.x $PARA_POSTFIX"
-$ECHO
-$ECHO " running pw.x as: $PW_COMMAND"
-$ECHO " running pwcond.x as: $PWCOND_COMMAND"
-$ECHO
-
-# clean TMP_DIR
-$ECHO " cleaning $TMP_DIR...\c"
-rm -rf $TMP_DIR/*
-$ECHO " done"
-
-# self-consistent calculation for Al bulk along the 001 direction
-cat > al.scf.xml << EOF
-
-
-
-
-
-
-
-
- 0.0 1.414 0.0 0.0 0.0
-
-
- |
-
-
-
-
- 26.98
-
-
- Al.pz-vbc.UPF
-
-
-
-
-
-
-
-
- 0.0 0.0 0.0
-
-
-
-
-
-
-
- 0.5 0.5 0.707
-
-
-
-
-
-
-
-
-
-
- from_scratch
-
-
-
-
-
- $PSEUDO_DIR/
-
-
-
-
-
- $TMP_DIR/
-
-
-
-
-
-
-
-
-
- 15.0
-
-
-
-
-
- 0.7
-
-
-
-
-
- 1.0e-8
-
-
-
-
-
-
-
-
-
- smearing
-
-
-
-
-
- methfessel-paxton
-
-
-
-
-
- 0.01
-
-
-
-
-
-
-
-
- 4 4 4 1 1 1
-
-
-
-
-
-EOF
-$ECHO " running the scf calculation for Al...\c"
-$PW_COMMAND < al.scf.xml > al.scf.out
-check_failure $?
-$ECHO " done"
-
-# complex bands of Al along the 001 direction K_perp=0
-cat > al.cond.in << EOF
- &inputcond
- outdir='$TMP_DIR/'
- prefixl='al'
- band_file ='bands.al'
- ikind=0
- energy0=10.d0
- denergy=-0.4d0
- ewind=1.d0
- epsproj=1.d-3
- delgep = 1.d-12
- cutplot = 3.d0
- /
- 1
- 0.0 0.0 1.0
- 60
-EOF
-$ECHO " running pwcond.x to calculate the complex bands of Al...\c"
-$PWCOND_COMMAND < al.cond.in > al.cond.out
-check_failure $?
-$ECHO " done"
-
-# self-consistent calculation for Al monatomic wire
-cat > alwire.scf.xml << EOF
-
-
-
-
-
-
-
-
- 0.0 0.375 0.0 0.0 0.0
-
-
- |
-
-
-
-
- 26.98
-
-
- Al.pz-vbc.UPF
-
-
-
-
-
-
-
-
- 0.0 0.0 0.000
-
-
-
-
-
-
-
-
-
-
- from_scratch
-
-
-
-
-
- $PSEUDO_DIR/
-
-
-
-
-
- $TMP_DIR/
-
-
-
-
-
-
-
-
-
- 15.0
-
-
-
-
-
- 0.7
-
-
-
-
-
- 1.0e-8
-
-
-
-
-
-
-
-
-
- smearing
-
-
-
-
-
- methfessel-paxton
-
-
-
-
-
- 0.01
-
-
-
-
-
-
-
-
-
- 1
-
-
-
-
-
-
-
-
- 1 1 15 0 0 0
-
-
-
-
-
-EOF
-$ECHO " running the scf calculation for Al monatomic wire...\c"
-$PW_COMMAND < alwire.scf.xml > alwire.scf.out
-check_failure $?
-$ECHO " done"
-
-# complex bands of the Al monatomic wire
-cat > alwire.cond.in << EOF
- &inputcond
- outdir='$TMP_DIR/'
- prefixl='alw'
- band_file='bands.alwire'
- ikind=0
- energy0=7.0d0
- denergy=-0.2d0
- ewind=1.d0
- epsproj=1.d-3
- nz1=3
- cutplot = 1.d0
- /
- 1
- 0. 0. 1.0
- 71
-EOF
-$ECHO " running pwcond.x to calculate the complex bands of Al wire...\c"
-$PWCOND_COMMAND < alwire.cond.in > alwire.cond.out
-check_failure $?
-$ECHO " done"
-
-# self-consistent calculation for bulk Ni
-cat > ni.scf.xml << EOF
-
-
-
-
-
-
-
- 0.0 1.414 0.0 0.0 0.0
-
-
- |
-
-
-
-
- 58.69
-
-
- Ni.pz-nd-rrkjus.UPF
-
-
-
- 0.7
-
-
-
-
-
-
-
-
-
- 0.0 0.0 0.0
-
-
-
-
-
-
- 0.5 0.5 0.707
-
-
-
-
-
-
-
-
-
-
- from_scratch
-
-
-
-
-
- $PSEUDO_DIR/
-
-
-
-
-
- $TMP_DIR/
-
-
-
-
-
-
-
-
-
- 25.0
-
-
-
-
-
- 250.0
-
-
-
-
-
- 0.7
-
-
-
-
-
- 1.0e-8
-
-
-
-
-
-
-
-
-
- smearing
-
-
-
-
-
- methfessel-paxton
-
-
-
-
-
- 0.01
-
-
-
-
-
-
-
-
-
- 2
-
-
-
-
-
-
-
-
- 4 4 3 1 1 1
-
-
-
-
-EOF
-$ECHO " running the scf calculation for Ni bulk...\c"
-$PW_COMMAND < ni.scf.xml > ni.scf.out
-check_failure $?
-$ECHO " done"
-
-# complex bands of Ni
-cat > ni.cond.in << EOF
- &inputcond
- outdir='$TMP_DIR/'
- prefixl='ni'
- band_file = 'bands.ni_down'
- ikind=0
- iofspin = 2
- energy0=1.d0
- denergy=-0.2d0
- ewind=3.d0
- epsproj=1.d-4
- nz1=3
- /
- 1
- 0.0 0.0 1.0
- 30
-EOF
-$ECHO " running pwcond.x to calculate the complex bands of Ni...\c"
-$PWCOND_COMMAND < ni.cond.in > ni.cond.out
-check_failure $?
-$ECHO " done"
-
-# self-consistent calculation for Al monatomic wire
-cat > alwire1.scf.xml << EOF
-
-
-
-
-
-
-
-
- 0.0 0.375 0.0 0.0 0.0
-
-
- |
-
-
-
-
- 26.98
-
-
- Al.pz-vbc.UPF
-
-
-
-
-
-
-
-
- 0.0 0.0 0.000
-
-
-
-
-
-
-
-
-
-
- from_scratch
-
-
-
-
-
- $PSEUDO_DIR/
-
-
-
-
-
- $TMP_DIR/
-
-
-
-
-
-
-
-
-
- 25.0
-
-
-
-
-
- 150.0
-
-
-
-
-
- 0.7
-
-
-
-
-
- 1.0e-8
-
-
-
-
-
-
-
-
-
- smearing
-
-
-
-
-
- methfessel-paxton
-
-
-
-
-
- 0.01
-
-
-
-
-
-
-
-
-
- 1
-
-
-
-
-
-
-
-
- 2 2 24 1 1 1
-
-
-
-
-
-EOF
-$ECHO " running the scf calculation for Al monatomic wire...\c"
-$PW_COMMAND < alwire1.scf.xml > alwire1.scf.out
-check_failure $?
-$ECHO " done"
-
-# self-consistent calculation for Al-H-Al system
-cat > AlwireH.scf.xml << EOF
-
-
-
-
-
-
-
-
- 0.0 1.875 0.0 0.0 0.0
-
-
- |
-
-
-
-
- 26.98
-
-
- Al.pz-vbc.UPF
-
-
-
-
- 1.0
-
-
- H.pz-vbc.UPF
-
-
-
-
-
-
-
-
- 0.00000000 0.00000000 0.0000
-
-
-
-
-
-
- 0.00000000 0.00000000 0.375
-
-
-
-
-
-
- -0.02779870 0.00000000 .75537515
-
-
-
-
-
- 0.19269012 0.00000000 .93750000
-
-
-
-
-
- -0.02779870 0.00000000 1.11962485
-
-
-
-
-
- 0.00000000 0.00000000 1.5
-
-
-
-
-
-
-
-
-
-
- from_scratch
-
-
-
-
-
- $PSEUDO_DIR/
-
-
-
-
-
- $TMP_DIR/
-
-
-
-
-
-
-
-
-
- 25.0
-
-
-
-
-
- 150.0
-
-
-
-
-
- 0.7
-
-
-
-
-
- 1.0e-8
-
-
-
-
-
-
-
-
-
- smearing
-
-
-
-
-
- methfessel-paxton
-
-
-
-
-
- 0.01
-
-
-
-
-
-
-
-
- 2 2 2 1 1 1
-
-
-
-
-
-EOF
-$ECHO " running the scf calculation for Al wire with H impurity...\c"
-$PW_COMMAND < AlwireH.scf.xml > AlwireH.scf.out
-check_failure $?
-$ECHO " done"
-
-# transmission calculation for the perfect Al wire
-cat > AlwireAl.cond.in << EOF
- &inputcond
- outdir='$TMP_DIR/',
- prefixl='alw',
- prefixs='alw',
- tran_file='trans.alwire',
- ikind=1,
- energy0=2.95d0,
- denergy=-0.1d0,
- ewind=1.d0,
- epsproj=1.d-3,
- nz1 = 1
- /
- 1
- 0.0 0.0 1.0
- 100
-EOF
-$ECHO " running pwcond.x to calculate transmission of a perfect Al wire ...\c"
-$PWCOND_COMMAND < AlwireAl.cond.in > AlwireAl.cond.out
-check_failure $?
-$ECHO " done"
-
-# transmission calculation for the Al-C-Al
-cat > AlwireH.cond.in << EOF
- &inputcond
- outdir='$TMP_DIR/',
- prefixl='alw',
- prefixs='alh',
- tran_file='trans.alwireh',
- ikind = 1,
- energy0=3.d0,
- denergy=0.d0,
- ewind=1.d0,
- epsproj=1.d-3,
- nz1 = 1,
- /
- 1
- 0.0 0.0 1.0
-18
- 3.0
- 2.7
- 2.5
- 1.6
- 1.0
- 0.9
- 0.1
- -0.1
- -0.25
- -1.15
- -1.45
- -1.9
- -3.0
- -4.0
- -5.0
- -6.0
- -6.2
- -6.45
-EOF
-$ECHO " running pwcond.x to calculate transmission of an Al wire with H...\c"
-$PWCOND_COMMAND < AlwireH.cond.in > AlwireH.cond.out
-check_failure $?
-$ECHO " done"
-
-$ECHO
-$ECHO "$EXAMPLE_DIR: done"
diff --git a/PWCOND/examples/example02/run_xml_example b/PWCOND/examples/example02/run_xml_example
deleted file mode 100755
index fbc7f4505..000000000
--- a/PWCOND/examples/example02/run_xml_example
+++ /dev/null
@@ -1,440 +0,0 @@
-#!/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
-$ECHO "This example shows how to use pw.x to calculate the total energy"
-$ECHO "of fcc-Pt with a fully relativistic "
-$ECHO "pseudo-potential including spin-orbit coupling."
-$ECHO "pwcond.x is used to calculate the complex bands"
-$ECHO "including spin-orbit coupling."
-
-# set the needed environment variables
-. ../../../environment_variables
-
-# required executables and pseudopotentials
-BIN_LIST="pw.x pwcond.x "
-PSEUDO_LIST="Pt.rel-pz-n-rrkjus.UPF"
-
-$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 \
- http://www.quantum-espresso.org/pseudo/1.3/UPF/$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 $PARA_POSTFIX"
-PWCOND_COMMAND="$PARA_PREFIX $BIN_DIR/pwcond.x $PARA_POSTFIX"
-$ECHO
-$ECHO " running pw.x as: $PW_COMMAND"
-$ECHO " running pwcond.x as: $PWCOND_COMMAND"
-$ECHO
-
-# clean TMP_DIR
-$ECHO " cleaning $TMP_DIR...\c"
-rm -rf $TMP_DIR/*
-$ECHO " done"
-
-# a self-consistent calculation of Pt in a tetragonal cell
-cat > pt.tet.xml << EOF
-
-
-
-
-
-
-
-
- 0.0 1.4142 0.0 0.0 0.0
-
-
- |
-
-
-
-
- 0.0
-
-
- Pt.rel-pz-n-rrkjus.UPF
-
-
- 0.0
-
-
-
-
-
-
-
-
- 0.0 0.0 0.0
-
-
-
-
-
-
- 0.5 0.5 0.7071
-
-
-
-
-
-
-
-
-
-
- from_scratch
-
-
-
-
-
- $PSEUDO_DIR/
-
-
-
-
-
- $TMP_DIR/
-
-
-
-
-
- true
-
-
-
-
-
-
-
-
-
- 30.0
-
-
-
-
-
- 250.0
-
-
-
-
-
- 0.7
-
-
-
-
-
- 1.0e-8
-
-
-
-
-
-
-
-
-
- smearing
-
-
-
-
-
- methfessel-paxton
-
-
-
-
-
- 0.02
-
-
-
-
-
- true
-
-
-
-
-
- true
-
-
-
-
-
-
-
-
- 4 4 3 1 1 1
-
-
-
-
-
-EOF
-$ECHO " running the scf calculation for Pt with tetragonal cell...\c"
-$PW_COMMAND < pt.tet.xml > pt.tet.out
-check_failure $?
-$ECHO " done"
-
-# Calculation of the complex bands of Pt
-cat > pt.cond.in << EOF
- &inputcond
- outdir='$TMP_DIR/'
- prefixl='ptt'
- band_file = 'bands.pt'
- ikind=0
- energy0=0.0d0
- denergy=-0.2d0
- ewind=4.d0
- epsproj=1.d-7
- /
- 1
- 0.0 0.0 1.0
- 1
-EOF
-$ECHO " running the calculation of the complex bands of Pt...\c"
-$PWCOND_COMMAND < pt.cond.in > pt.cond.out
-check_failure $?
-$ECHO " done"
-
-cat > pt4.xml << EOF
-
-
-
-
-
-
-
-
- 0.0 2.8284 0.0 0.0 0.0
-
-
- |
-
-
-
-
- 0.0
-
-
- Pt.rel-pz-n-rrkjus.UPF
-
-
-
-
-
-
-
-
- 0.0 0.0 0.0
-
-
-
-
-
-
- 0.5 0.5 0.7071
-
-
-
-
-
-
- 0.0 0.0 1.4142
-
-
-
-
-
-
- 0.5 0.5 2.1213
-
-
-
-
-
-
-
-
-
-
- from_scratch
-
-
-
-
-
- $PSEUDO_DIR/
-
-
-
-
-
- $TMP_DIR/
-
-
-
-
-
-
-
-
-
- 25.0
-
-
-
-
-
- 150.0
-
-
-
-
-
- 0.7
-
-
-
-
-
- 1.0e-8
-
-
-
-
-
-
-
-
-
- smearing
-
-
-
-
-
- methfessel-paxton
-
-
-
-
-
- 0.02
-
-
-
-
-
- true
-
-
-
-
-
- true
-
-
-
-
-
-
-
-
- 2 2 1 1 1 1
-
-
-
-
-
-EOF
-$ECHO " running the self-consistent calculation of fcc-Pt with 4 atoms...\c"
-$PW_COMMAND < pt4.xml > pt4.out
-check_failure $?
-$ECHO " done"
-
-# Calculation of the transmission of Pt
-cat > pt.cond_t.in << EOF
- &inputcond
- outdir='$TMP_DIR/'
- prefixt='pt4'
- bdl=1.4142,
- ikind=1
- energy0=0.0d0
- denergy=-0.2d0
- ewind=4.d0
- epsproj=1.d-7
- /
- 1
- 0.0 0.0 1.0
- 1
-EOF
-$ECHO " running the calculation of the transmission of fcc Pt...\c"
-$PWCOND_COMMAND < pt.cond_t.in > pt.cond_t.out
-check_failure $?
-$ECHO " done"
-
-$ECHO
-$ECHO "$EXAMPLE_DIR: done"
diff --git a/XSpectra/Doc/INPUT_XSPECTRA b/XSpectra/Doc/INPUT_XSPECTRA
index b1144220f..df47c8a88 100644
--- a/XSpectra/Doc/INPUT_XSPECTRA
+++ b/XSpectra/Doc/INPUT_XSPECTRA
@@ -212,9 +212,6 @@ U_projection_type character(len=16) DEFAULT='atomic'
type of projection for DFT+U calculations
(see the PWscf input file for more info)
-wf_collect logical DEFAULT=.false.
- must be true if wf_collect is enabled in the scf calculation
-
time_limit integer DEFAULT=1.d8
time in seconds before stopping the calculation.
If XSpectra stops because of the time limit,
diff --git a/test-suite/xsd_pw/WaterP1_0_scf_0.in b/test-suite/xsd_pw/WaterP1_0_scf_0.in
index 92a5563e0..86efc3088 100644
--- a/test-suite/xsd_pw/WaterP1_0_scf_0.in
+++ b/test-suite/xsd_pw/WaterP1_0_scf_0.in
@@ -16,7 +16,6 @@
tprnfor=.false.
tstress=.false.
verbosity='high'
- wf_collect=.false.
/
&SYSTEM
degauss=0.01