The Ca pseudo that you are using has 2 electrons in valence 4s plus semicore electrons in 3s and 3p, with your occupation you have to allocate 10 electrons, your input occupation should be something like 2.0 2.0 2.0 2.0 2.0
Sent from Mail for Windows 10 From: Pooja Vyas Sent: Friday, June 26, 2020 8:40 AM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Energy of isolated atom of CaO I also tried to compute separate isolated energies for Ca and O (example05/PW). For Ca, I used the following script, But I face an error "strange occupations: number of electrons from occupations is wrong." #!/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 calculate the total energy of an isolated" $ECHO "atom in a supercell with fixed occupations." $ECHO "Energy of Ca" # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x" PSEUDO_LIST=" Ca.pbe-nsp-van.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 $NETWORK_PSEUDO/$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" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO # self-consistent calculation for isolated Ca atom cat > Ca.in << EOF &control calculation='scf', restart_mode='from_scratch', pseudo_dir='$PSEUDO_DIR/' outdir='$TMP_DIR/' / &system ibrav=1, celldm(1)=24.0, nat=1, ntyp=1, nbnd=12, nosym=.true., ecutwfc=100.0, occupations='from_input', / &electrons mixing_beta=0.7, conv_thr=1.0E-8, / ATOMIC_SPECIES Ca 40.078 Ca.pbe-nsp-van.UPF ATOMIC_POSITIONS Ca 0.0 0.0 0.0 K_POINTS Gamma OCCUPATIONS 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 EOF $ECHO " running self-consistent calculation for Al atom...\c" $PW_COMMAND < Ca.in > Ca.out check_failure $? $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/pwscf* $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" Can anyone suggest how should the occupation number be written in above case? Thanks and regards. On Fri, Jun 26, 2020 at 11:58 AM Pietro Delugas <[email protected]> wrote: Hello In ATOMIC_POSITIONS you need to specify the units that you are using for the coordinates, if you don’t put anything he program assumes alat units and puts the 2 atoms very far apart. If you actually wanted compute the two separated atoms specifying startingwfc=’random’ in the &electrons name list may help. In this case I would also chose calculation=’scf’ in &control. Regards - Pietro Sent from Mail for Windows 10 From: Pooja Vyas Sent: Friday, June 26, 2020 8:12 AM To: Quantum ESPRESSO users Forum Subject: [QE-users] Energy of isolated atom of CaO Dear users, I want to calculate cohesive energy of CaO. I'm using cluster_example/PW which uses assume_isolated = 'martyna_tuckerman' . Following is my input script: #!/bin/sh for a in 30 do cat > ${a}.in << EOF &CONTROL calculation = 'relax' prefix = "${a}", pseudo_dir = "/home/user/pv/cohesive/pseudo/", outdir = "/home/user/pv/cohesive/", / &SYSTEM ibrav = 1, celldm(1) = $a, nat = 2, ntyp = 2, ecutwfc = 100.D0, assume_isolated = 'martyna-tuckerman' / &ELECTRONS conv_thr = 1.D-8, mixing_beta = 0.7D0, / &IONS / ATOMIC_SPECIES Ca 40.078 Ca.pbe-nsp-van.UPF O 15.999 O.pbe-van_ak.UPF ATOMIC_POSITIONS Ca 0.0 0.0 0.0 O 0.5 0.5 0.5 K_POINTS Gamma EOF mpirun -np 40 -machinefile x1 /apps/codes/qe/6.4/bin/pw.x < ${a}.in > ${a}.out done done My lattice constant is around 8 a.u , so I assumed the box size to be 3 times of it. But when I run the script, the convergence was not achieved even after 100 iterations. Then I tried to take small box size of about 16 bohr. That too didn't work. Then I even tried reducing ecutwfc and mixing_beta..but same error was obtained. Can anyone suggest what can I do to resolve the issue? Any kind of help is appreciated. Thanks and regards. _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
