Thank you very much for your answer, this is the entire script. I suppose I have to check with a few simulations
#!/bin/bash #$ -S /bin/bash #$ -q NOParalela #$ -l NOParalela #$ -o QE03.out #$ -e QEerror03.out # module load alhambra/espresso-5.0.2 # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi # run from directory where this script is # cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname # set the needed environment variables #. ../../../environment_variables # required executables and pseudopotentials PARA_PREFIX="" PARA_POSTFIX=" -nband 1 -ntg 1 " PREFIX="/usr/local/apps/espresso-5.0.2" BIN_DIR=$PREFIX/bin PSEUDO_DIR=/usr/local/admin/home/TIC105/trinidadgcia/pseudo NETWORK_PSEUDO=http://www.quantum-espresso.org/wp-content/uploads/upf_files/ EXAMPLE_DIR=/usr/local/admin/home/TIC105/trinidadgcia/SCRACTH RESULTS_DIR=$EXAMPLE_DIR/results03 TMP_DIR=$EXAMPLE_DIR/tmp03 BIN_LIST="pw.x" PSEUDO_LIST="H.pbe-van_bm.UPF Ni.pbe-nd-rrkjus.UPF Fe.pz-nd-rrkjus.UPF \ O.pbe-rrkjus.UPF Se.pbe-van.UPF Cd.pbe-n-van.UPF" # check for directories for DIR in "$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" "$RESULTS_DIR" ; do if test ! -d $DIR ; then mkdir $DIR fi done # 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 cd $RESULTS_DIR $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" $ECHO $ECHO "$RESULTS_DIR : starting" $ECHO $ECHO "Script para calcular el espectro de energías de puntos cuánticos de CdSe." $ECHO "Primero se realizará un cálculo autoconsistente" $ECHO "para calcular el espectro de CdSe." # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > CdSe.scf.in << EOF CdSe Cadmium Selenide &control calculation='scf' restart_mode='from_scratch', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/', prefix='CdSe' / &system ibrav = 0, nat= 79, ntyp= 3, ecutwfc = 10.0,ecutrho = 80.0, report=1, occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05 noncolin = .false. / &electrons conv_thr = 1.0e-8 mixing_beta = 0.2 / CELL_PARAMETERS {bohr} 32.5033024000 0.0000000000 0.0000000000 -16.2516512000 28.1486855853 0.0000000000 0.0000000000 0.0000000000 39.8082529177 ATOMIC_SPECIES Se 78.960 Se.pbe-van.UPF Cd 112.411 Cd.pbe-n-van.UPF H 1.00794 H.pbe-van_bm.UPF ATOMIC_POSITIONS {bohr} Cd 0.3333333 0.1666667 0.5520833 Cd 0.2500000 0.2500000 0.3854167 Cd 0.3333333 0.4166667 0.5520833 Cd 0.5000000 0.2500000 0.3854167 Cd 0.5833333 0.4166667 0.5520833 Cd 0.2500000 0.5000000 0.3854167 Cd 0.3333333 0.6666667 0.5520833 Cd 0.5000000 0.5000000 0.3854167 Cd 0.5833333 0.6666667 0.5520833 Cd 0.7500000 0.5000000 0.3854167 Cd 0.8333333 0.6666667 0.5520833 Cd 0.5000000 0.7500000 0.3854167 Cd 0.7500000 0.7500000 0.3854167 Cd 0.2500000 0.2500000 0.7187500 Cd 0.5000000 0.2500000 0.7187500 Cd 0.2500000 0.5000000 0.7187500 Cd 0.5000000 0.5000000 0.7187500 Cd 0.7500000 0.5000000 0.7187500 Cd 0.5000000 0.7500000 0.7187500 Cd 0.7500000 0.7500000 0.7187500 Se 0.3333333 0.1666667 0.3437500 Se 0.3333333 0.4166667 0.3437500 Se 0.5833333 0.4166667 0.3437500 Se 0.3333333 0.6666667 0.3437500 Se 0.5833333 0.6666667 0.3437500 Se 0.8333333 0.6666667 0.3437500 Se 0.3333333 0.1666667 0.6770833 Se 0.2500000 0.2500000 0.5104167 Se 0.3333333 0.4166667 0.6770833 Se 0.5000000 0.2500000 0.5104167 Se 0.5833333 0.4166667 0.6770833 Se 0.2500000 0.5000000 0.5104167 Se 0.3333333 0.6666667 0.6770833 Se 0.5000000 0.5000000 0.5104167 Se 0.5833333 0.6666667 0.6770833 Se 0.7500000 0.5000000 0.5104167 Se 0.8333333 0.6666667 0.6770833 Se 0.5000000 0.7500000 0.5104167 Se 0.7500000 0.7500000 0.5104167 H 0.2875000 0.0750000 0.5291667 H 0.1583333 0.2041667 0.3625000 H 0.5458333 0.2041667 0.3625000 H 0.1583333 0.4541667 0.3625000 H 0.2875000 0.7125000 0.5291667 H 0.7958333 0.4541667 0.3625000 H 0.9250000 0.7125000 0.5291667 H 0.5458333 0.8416667 0.3625000 H 0.7958333 0.8416667 0.3625000 H 0.1583333 0.2041667 0.6958333 H 0.2500000 0.2500000 0.7875000 H 0.5458333 0.2041667 0.6958333 H 0.5000000 0.2500000 0.7875000 H 0.1583333 0.4541667 0.6958333 H 0.2500000 0.5000000 0.7875000 H 0.5000000 0.5000000 0.7875000 H 0.7958333 0.4541667 0.6958333 H 0.7500000 0.5000000 0.7875000 H 0.5458333 0.8416667 0.6958333 H 0.5000000 0.7500000 0.7875000 H 0.7958333 0.8416667 0.6958333 H 0.7500000 0.7500000 0.7875000 H 0.3333333 0.1666667 0.3062500 H 0.3083333 0.1166667 0.3562500 H 0.3333333 0.4166667 0.3125000 H 0.5833333 0.4166667 0.3125000 H 0.3333333 0.6666667 0.3062500 H 0.3083333 0.6916667 0.3562500 H 0.5833333 0.6666667 0.3125000 H 0.8333333 0.6666667 0.3062500 H 0.8833333 0.6916667 0.3562500 H 0.3125000 0.1250000 0.6875000 H 0.2083333 0.2291667 0.5208333 H 0.5208333 0.2291667 0.5208333 H 0.2083333 0.4791667 0.5208333 H 0.3125000 0.6875000 0.6875000 H 0.7708333 0.4791667 0.5208333 H 0.8750000 0.6875000 0.6875000 H 0.5208333 0.7916667 0.5208333 H 0.7708333 0.7916667 0.5208333 K_POINTS {gamma} EOF $ECHO " running the scf calculation for CdSe...\c" $PW_COMMAND < CdSe.scf.in > CdSe.scf.out check_failure $? $ECHO " done" # band structure calculation cat > CdSe.band.in << EOF CdSe Cadmium Selenide &control calculation='bands' pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/', prefix='CdSe' / &system ibrav = 0, nat= 79, ntyp= 3, ecutwfc = 10.0,ecutrho = 80.0, report=1, nbnd = 16 noncolin = .false. / &electrons conv_thr = 1.0e-8 mixing_beta = 0.2 / CELL_PARAMETERS {bohr} 32.5033024000 0.0000000000 0.0000000000 -16.2516512000 28.1486855853 0.0000000000 0.0000000000 0.0000000000 39.8082529177 ATOMIC_SPECIES Se 78.960 Se.pbe-van.UPF Cd 112.411 Cd.pbe-n-van.UPF H 1.00794 H.pbe-van_bm.UPF ATOMIC_POSITIONS {bohr} Cd 0.3333333 0.1666667 0.5520833 Cd 0.2500000 0.2500000 0.3854167 Cd 0.3333333 0.4166667 0.5520833 Cd 0.5000000 0.2500000 0.3854167 Cd 0.5833333 0.4166667 0.5520833 Cd 0.2500000 0.5000000 0.3854167 Cd 0.3333333 0.6666667 0.5520833 Cd 0.5000000 0.5000000 0.3854167 Cd 0.5833333 0.6666667 0.5520833 Cd 0.7500000 0.5000000 0.3854167 Cd 0.8333333 0.6666667 0.5520833 Cd 0.5000000 0.7500000 0.3854167 Cd 0.7500000 0.7500000 0.3854167 Cd 0.2500000 0.2500000 0.7187500 Cd 0.5000000 0.2500000 0.7187500 Cd 0.2500000 0.5000000 0.7187500 Cd 0.5000000 0.5000000 0.7187500 Cd 0.7500000 0.5000000 0.7187500 Cd 0.5000000 0.7500000 0.7187500 Cd 0.7500000 0.7500000 0.7187500 Se 0.3333333 0.1666667 0.3437500 Se 0.3333333 0.4166667 0.3437500 Se 0.5833333 0.4166667 0.3437500 Se 0.3333333 0.6666667 0.3437500 Se 0.5833333 0.6666667 0.3437500 Se 0.8333333 0.6666667 0.3437500 Se 0.3333333 0.1666667 0.6770833 Se 0.2500000 0.2500000 0.5104167 Se 0.3333333 0.4166667 0.6770833 Se 0.5000000 0.2500000 0.5104167 Se 0.5833333 0.4166667 0.6770833 Se 0.2500000 0.5000000 0.5104167 Se 0.3333333 0.6666667 0.6770833 Se 0.5000000 0.5000000 0.5104167 Se 0.5833333 0.6666667 0.6770833 Se 0.7500000 0.5000000 0.5104167 Se 0.8333333 0.6666667 0.6770833 Se 0.5000000 0.7500000 0.5104167 Se 0.7500000 0.7500000 0.5104167 H 0.2875000 0.0750000 0.5291667 H 0.1583333 0.2041667 0.3625000 H 0.5458333 0.2041667 0.3625000 H 0.1583333 0.4541667 0.3625000 H 0.2875000 0.7125000 0.5291667 H 0.7958333 0.4541667 0.3625000 H 0.9250000 0.7125000 0.5291667 H 0.5458333 0.8416667 0.3625000 H 0.7958333 0.8416667 0.3625000 H 0.1583333 0.2041667 0.6958333 H 0.2500000 0.2500000 0.7875000 H 0.5458333 0.2041667 0.6958333 H 0.5000000 0.2500000 0.7875000 H 0.1583333 0.4541667 0.6958333 H 0.2500000 0.5000000 0.7875000 H 0.5000000 0.5000000 0.7875000 H 0.7958333 0.4541667 0.6958333 H 0.7500000 0.5000000 0.7875000 H 0.5458333 0.8416667 0.6958333 H 0.5000000 0.7500000 0.7875000 H 0.7958333 0.8416667 0.6958333 H 0.7500000 0.7500000 0.7875000 H 0.3333333 0.1666667 0.3062500 H 0.3083333 0.1166667 0.3562500 H 0.3333333 0.4166667 0.3125000 H 0.5833333 0.4166667 0.3125000 H 0.3333333 0.6666667 0.3062500 H 0.3083333 0.6916667 0.3562500 H 0.5833333 0.6666667 0.3125000 H 0.8333333 0.6666667 0.3062500 H 0.8833333 0.6916667 0.3562500 H 0.3125000 0.1250000 0.6875000 H 0.2083333 0.2291667 0.5208333 H 0.5208333 0.2291667 0.5208333 H 0.2083333 0.4791667 0.5208333 H 0.3125000 0.6875000 0.6875000 H 0.7708333 0.4791667 0.5208333 H 0.8750000 0.6875000 0.6875000 H 0.5208333 0.7916667 0.5208333 H 0.7708333 0.7916667 0.5208333 K_POINTS {gamma} EOF $ECHO " running the energies spectrum for CdSe...\c" $PW_COMMAND < CdSe.band.in > CdSe.band.out check_failure $? $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" Pablo Hidalgo Romera Electronics and computer architecture department(Student) University of Granada Spain -------- Mensaje original -------- Asunto: Re: [Pw_forum] parameteres of quantum dots Fecha: 2014-11-22 18:40 Remitente: Giuseppe Mattioli <[email protected]> Destinatario: [email protected] Respuesta a: PWSCF Forum <[email protected]> Dear Pablo Who knows? Your input seems very strange to me, but it is very difficult to evaluate from such a little scrap... Please, remember to sign always your posts to this forum with your scientific affiliation. HTH Giuseppe Giuseppe Mattioli ISM-CNR Italy Quoting pablohi <[email protected]>: > Dear Quantum Espresso > > I want to simulate the energies spectrum of CdSe Quantum Dots, and I > have used the following parameters system parameters: > > &system > ibrav = 0, nat= 79, ntyp= 3, > ecutwfc = 25.0,ecutrho = 100.0, > report=1, > occupations='smearing', smearing='marzari-vanderbilt', > degauss=0.05 > noncolin = .true. > starting_magnetization(1) = 0.5 > angle1(1) = 90.0 > angle2(1) = 0.0 > > I need to know if there are other parameters that are more > appropiate. > > Thanks in advance > > Pablo Hidalgo Romera > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ègaux en droits. Les distinctions sociales ne peuvent être fondèes que sur l'utilitè commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libertè, la propriètè, la sùretè et la rèsistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
