mirror of https://gitlab.com/QEF/q-e.git
282 lines
6.0 KiB
Bash
Executable File
282 lines
6.0 KiB
Bash
Executable File
#!/bin/sh
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# run from directory where this script is
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cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
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EXAMPLE_DIR=`pwd`
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# check whether echo has the -e option
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if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
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$ECHO
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$ECHO "$EXAMPLE_DIR : starting"
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$ECHO
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$ECHO "This example shows how to calculate the total energy of an isolated"
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$ECHO "atom in a supercell with fixed occupations."
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$ECHO "Three examples: LDA energy of Al, sigma-GGA energy of O,"
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$ECHO "and sigma-GGA energy of Ni in two configurations"
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# set the needed environment variables
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. ../../../environment_variables
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# required executables and pseudopotentials
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BIN_LIST="pw.x"
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PSEUDO_LIST=" Al.pz-vbc.UPF O.pbe-rrkjus.UPF Ni.pbe-nd-rrkjus.UPF"
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$ECHO
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$ECHO " executables directory: $BIN_DIR"
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$ECHO " pseudo directory: $PSEUDO_DIR"
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$ECHO " temporary directory: $TMP_DIR"
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$ECHO " checking that needed directories and files exist...\c"
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# check for directories
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for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
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if test ! -d $DIR ; then
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$ECHO
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$ECHO "ERROR: $DIR not existent or not a directory"
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$ECHO "Aborting"
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exit 1
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fi
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done
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for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
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if test ! -d $DIR ; then
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mkdir $DIR
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fi
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done
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cd $EXAMPLE_DIR/results
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# check for executables
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for FILE in $BIN_LIST ; do
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if test ! -x $BIN_DIR/$FILE ; then
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$ECHO
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$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
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$ECHO "Aborting"
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exit 1
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fi
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done
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# check for pseudopotentials
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for FILE in $PSEUDO_LIST ; do
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if test ! -r $PSEUDO_DIR/$FILE ; then
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$ECHO
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$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
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$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
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fi
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if test $? != 0; then
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$ECHO
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$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
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$ECHO "Aborting"
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exit 1
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fi
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done
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$ECHO " done"
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# how to run executables
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PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
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$ECHO
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$ECHO " running pw.x as: $PW_COMMAND"
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$ECHO
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# self-consistent calculation for isolated Al atom
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cat > al.in << EOF
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&control
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calculation='scf',
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restart_mode='from_scratch',
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pseudo_dir='$PSEUDO_DIR/'
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outdir='$TMP_DIR/'
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/
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&system
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ibrav=1,
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celldm(1)=20.0,
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nat=1,
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ntyp=1,
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nbnd=6,
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nosym=.true.,
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ecutwfc=15.0,
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occupations='from_input',
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/
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&electrons
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mixing_beta=0.35,
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conv_thr=1.0E-8,
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/
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ATOMIC_SPECIES
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Al 26.98154 Al.pz-vbc.UPF
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ATOMIC_POSITIONS
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Al 0.0000000000 0.0000000000 0.000
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K_POINTS AUTOMATIC
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1 1 1 0 0 0
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OCCUPATIONS
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2.0 0.3333333333333 0.333333333333 0.3333333333333 0.0 0.0
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EOF
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$ECHO " running self-consistent calculation for Al atom...\c"
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$PW_COMMAND < al.in > al.out
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check_failure $?
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$ECHO " done"
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# self consistent calculation for the spin polarized O atom
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cat > O.in << EOF
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&control
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calculation='scf',
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restart_mode='from_scratch',
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pseudo_dir='$PSEUDO_DIR/'
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outdir='$TMP_DIR/'
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/
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&system
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ibrav=1,
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celldm(1)=14.0,
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nat=1,
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ntyp=1,
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nbnd=6,
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nosym=.true.,
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ecutwfc=27.0,
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ecutrho=216.0,
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occupations='from_input',
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nspin=2,
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starting_magnetization(1)=0.5d0,
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/
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&electrons
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mixing_beta=0.25,
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conv_thr=1.0E-8,
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/
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ATOMIC_SPECIES
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O 15.99994 O.pbe-rrkjus.UPF
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ATOMIC_POSITIONS
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O 0.000000000 0.000000000 0.000000000
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K_POINTS AUTOMATIC
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1 1 1 0 0 0
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OCCUPATIONS
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1.0 1.0 1.0 1.0 0.0 0.0
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1.0 0.33333333333 0.33333333333 0.33333333333 0.0 0.0
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EOF
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$ECHO " running calculation for O atom...\c"
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$PW_COMMAND < O.in > O.out
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check_failure $?
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$ECHO " done"
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#
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cat > O_gamma.in << EOF
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&control
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calculation='scf',
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restart_mode='from_scratch',
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pseudo_dir='$PSEUDO_DIR/'
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outdir='$TMP_DIR/'
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/
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&system
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ibrav=1,
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celldm(1)=14.0,
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nat=1,
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ntyp=1,
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nbnd=6,
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nosym=.true.,
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ecutwfc=27.0,
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ecutrho=216.0,
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occupations='from_input',
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nspin=2,
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starting_magnetization(1)=0.5d0,
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/
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&electrons
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mixing_beta=0.25,
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conv_thr=1.0E-8,
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/
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ATOMIC_SPECIES
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O 15.99994 O.pbe-rrkjus.UPF
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ATOMIC_POSITIONS
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O 0.000000000 0.000000000 0.000000000
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K_POINTS (gamma)
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OCCUPATIONS
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1.0 1.0 1.0 1.0 0.0 0.0
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1.0 0.33333333333 0.33333333333 0.33333333333 0.0 0.0
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EOF
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$ECHO " running calculation for O atom, Gamma-only...\c"
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$PW_COMMAND < O_gamma.in > O_gamma.out
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check_failure $?
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$ECHO " done"
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cat > Ni_gamma_d8s2.in << EOF
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&control
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calculation='scf',
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restart_mode='from_scratch',
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pseudo_dir='$PSEUDO_DIR/'
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outdir='$TMP_DIR/'
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/
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&system
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ibrav=1,
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celldm(1)=14.0,
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nat=1,
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ntyp=1,
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nbnd=6,
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nosym=.true.,
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ecutwfc=27.0,
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ecutrho=300.0,
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occupations='from_input',
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nspin=2,
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starting_magnetization(1)=0.5d0,
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one_atom_occupations=.true.,
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/
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&electrons
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mixing_beta=0.25,
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conv_thr=1.0E-8,
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startingwfc='atomic'
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/
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ATOMIC_SPECIES
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Ni 0.0 Ni.pbe-nd-rrkjus.UPF
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ATOMIC_POSITIONS
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Ni 0.000000000 0.000000000 0.000000000
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K_POINTS (gamma)
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OCCUPATIONS
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1.0 1.0 1.0 1.0 1.0 1.0
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1.0 0.6 0.6 0.6 0.6 0.6
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EOF
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$ECHO " running calculation for Ni atom d8 s2, Gamma-only...\c"
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$PW_COMMAND < Ni_gamma_d8s2.in > Ni_gamma_d8s2.out
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check_failure $?
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$ECHO " done"
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cat > Ni_gamma_d9s1.in << EOF
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&control
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calculation='scf',
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restart_mode='from_scratch',
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pseudo_dir='$PSEUDO_DIR/'
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outdir='$TMP_DIR/'
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/
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&system
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ibrav=1,
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celldm(1)=14.0,
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nat=1,
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ntyp=1,
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nbnd=6,
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nosym=.true.,
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ecutwfc=27.0,
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ecutrho=300.0,
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occupations='from_input',
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nspin=2,
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starting_magnetization(1)=0.5d0,
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one_atom_occupations=.true.,
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/
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&electrons
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mixing_beta=0.25,
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conv_thr=1.0E-8,
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startingwfc='atomic'
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/
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ATOMIC_SPECIES
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Ni 0.0 Ni.pbe-nd-rrkjus.UPF
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ATOMIC_POSITIONS
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Ni 0.000000000 0.000000000 0.000000000
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K_POINTS (gamma)
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OCCUPATIONS
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1.0 1.0 1.0 1.0 1.0 1.0
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0.0 0.8 0.8 0.8 0.8 0.8
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EOF
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$ECHO " running calculation for Ni atom d9 s1, Gamma-only...\c"
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$PW_COMMAND < Ni_gamma_d9s1.in > Ni_gamma_d9s1.out
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check_failure $?
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$ECHO " done"
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# clean TMP_DIR
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$ECHO " cleaning $TMP_DIR...\c"
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rm -rf $TMP_DIR/pwscf*
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$ECHO " done"
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$ECHO
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$ECHO "$EXAMPLE_DIR: done"
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