qe_benzene_2_RS_mol

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qe_benzene_2_RS_mol.tar.gz

cryspy.in

[basic]
algo = RS
calc_code = QE
tot_struc = 6
nstage = 2
njob = 2
jobcmd = qsub
jobfile = job_cryspy

[structure]
struc_mode = mol
natot = 24
atype = H C
nat = 12 12
mol_file = benzene
nmol = 2

[QE]
qe_infile = pwscf.in
qe_outfile = pwscf.out
kppvol = 40  60

[option]

calc_in/

pwscf.in_1

 &control
    title = '2 benzene'
    calculation = 'relax'
    nstep = 30
    restart_mode = 'from_scratch',
    pseudo_dir = '/usr/local/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/'
    outdir='./outdir/'
 /

 &system
    ibrav = 0
    nat = 24
    ntyp = 2
    ecutwfc = 35.00
    ecutrho = 300.00
    occupations = 'smearing'
    degauss = 0.01
 /

 &electrons
 /

 &ions
 /

 &cell
 /

ATOMIC_SPECIES
   H  1.008  H.pbe-kjpaw_psl.1.0.0.UPF
   C  12.01  C.pbe-n-kjpaw_psl.1.0.0.UPF

pwscf.in_2

 &control
    title = '2 benzene'
    calculation = 'vc-relax'
    nstep = 200
    restart_mode = 'from_scratch',
    pseudo_dir = '/usr/local/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/'
    outdir='./outdir/'
 /

 &system
    ibrav = 0
    nat = 24
    ntyp = 2
    ecutwfc = 46.00
    ecutrho = 326.00
    occupations = 'smearing'
    degauss = 0.01
 /

 &electrons
 /

 &ions
 /

 &cell
 /

ATOMIC_SPECIES
   H  1.008  H.pbe-kjpaw_psl.1.0.0.UPF
   C  12.01  C.pbe-n-kjpaw_psl.1.0.0.UPF

job_cryspy

#!/bin/sh
#$ -cwd
#$ -V -S /bin/bash
####$ -V -S /bin/zsh
#$ -N bz_CrySPY_ID
#$ -pe smp 8

mpirun -np $NSLOTS pw.x -nk 4 -nb 2 < pwscf.in > pwscf.out

# for QE
if [ -e "CRASH" ]; then
    sed -i -e '3 s/^.*$/skip/' stat_job
    exit 1
fi

sed -i -e '3 s/^.*$/done/' stat_job