Commit babaf9dc authored by Doak, Peter W's avatar Doak, Peter W
Browse files

initial espresso example

parent 6780bf86
#!/bin/bash
#PBS -S /bin/bash
#PBS -m be
#PBS -M your_email@ornl.gov
#PBS -N NiO110_bulk
#PBS -q batch
#PBS -l nodes=2:ppn=32
#PBS -l walltime=00:30:00
#PBS -W group_list=cades-cnms
#PBS -l qos=condo
#PBS -l naccesspolicy=singlejob
export OMP_NUM_THREADS=1
cd $PBS_O_WORKDIR
module load env/cades-cnms
module load espresso
printenv
cat $PBS_NODEFILE > pbs_nodefile
mpirun -x OMP_NUM_THREADS=1 $PWSCF_MPI_FLAGS $PWSCF -npool 4 -in in 2>&1 >out
&control
prefix = 'NiO110_bulk',
calculation = 'relax',
restart_mode = 'from_scratch',
forc_conv_thr = 1.0D-4
wf_collect = .true.,
nstep = 2
tstress = .false.,
tprnfor = .false.,
outdir = './',
wfcdir = './',
pseudo_dir = '/software/user_tools/current/cades-cnms/for_nti/QE_pseudo'
disk_io = 'low'
/
&system
ibrav = 0
nat = 16
nbnd = 93
ntyp = 3
nspin = 2
starting_magnetization(1) = 2
starting_magnetization(2) =-2
starting_magnetization(3) = 0
input_dft = 'pbe'
occupations = 'smearing'
smearing = 'gaussian'
degauss = 0.001
lda_plus_u = .TRUE.
lda_plus_u_kind = 0
Hubbard_U(1) = 5.4
Hubbard_U(2) = 5.4
Hubbard_U(3) = 0
U_projection_type = 'pseudo'
ecutwfc = 60.D0
ecutrho = 480.D0
/
&electrons
electron_maxstep = 100
conv_thr = 1.0d-10
mixing_mode = 'plain'
mixing_beta = 0.3
diagonalization = 'david'
/
&ions
ion_dynamics = 'bfgs'
/
CELL_PARAMETERS angstrom
8.408000 0.000000 0.000000
0.000000 5.945354 0.000000
0.000000 0.000000 2.972677
ATOMIC_SPECIES
NiU 1.00 Ni.pbe-n-kjpaw_psl.0.1.UPF
NiD 1.00 Ni.pbe-n-kjpaw_psl.0.1.UPF
O 1.00 O.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS (angstrom)
NiD 0.000000000 2.972676908 0.000000000
O 2.101999997 2.972676908 0.000000000
O 0.000000000 4.459015362 1.486338454
NiD 2.101999997 4.459015362 1.486338454
O 0.000000000 1.486338454 1.486338454
NiU 2.101999997 1.486338454 1.486338454
NiU 0.000000000 0.000000000 0.000000000
O 2.101999997 0.000000000 0.000000000
NiU 4.203999993 2.972676908 0.000000000
O 6.305999989 2.972676908 0.000000000
O 4.203999993 4.459015362 1.486338454
NiU 6.305999989 4.459015362 1.486338454
O 4.203999993 1.486338454 1.486338454
NiD 6.305999989 1.486338454 1.486338454
NiD 4.203999993 0.000000000 0.000000000
O 6.305999989 0.000000000 0.000000000
K_POINTS automatic
2 4 8 0 0 0
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