Commit 7389f941 authored by spiasko's avatar spiasko
Browse files

ex11 gelöst

parent f88897db
#!/bin/bash --login
#SBATCH --job-name="TASK_0c"
#SBATCH --nodes=1 # the number of ranks (total)
#SBATCH --ntasks-per-node=12 # the number of ranks per node
##SBATCH --ntasks-per-core=1 # enable this if you want hyperthreading
#SBATCH --cpus-per-task=1 # use this for threaded applications
#SBATCH --time=00:10:00
#SBATCH --constraint=gpu
#SBATCH --account=YOUR_ACCOUNT
##SBATCH --partition=normal
#SBATCH --output="c1"
module load daint-gpu
export CRAY_CUDA_MPS=1
module load QuantumESPRESSO/6.3-CrayIntel-18.08
a=5.43
alat=`echo "${a} / 0.529177" | bc -l`
cat >pw.in << EOF
&control
verbosity='high'
calculation='scf'
restart_mode='from_scratch'
prefix='SI'
pseudo_dir = './',
outdir='./'
wf_collect=.true.
/
&system
ibrav=1
celldm(1)=${alat}
nat=8,
ntyp=1,
ecutwfc = 30,
occupations='smearing',
degauss=0.001
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.5
/
&ions
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
Si 0.000000 0.000000 0.000000
Si 0.000000 0.500000 0.500000
Si 0.500000 0.000000 0.500000
Si 0.500000 0.500000 0.000000
Si 0.750000 0.250000 0.750000
Si 0.250000 0.250000 0.250000
Si 0.250000 0.750000 0.750000
Si 0.750000 0.750000 0.250000
K_POINTS automatic
2 2 2 1 1 1
EOF
srun -n $SLURM_NTASKS --ntasks-per-node=$SLURM_NTASKS_PER_NODE -c $SLURM_CPUS_PER_TASK --cpu_bind=rank --hint=nomultithread pw.x <pw.in > si.out
<UPF version="2.0.1">
<PP_INFO>
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Origin: Abinit web site
Date: 08-Sep-2012 (PG)
Pseudopotential type: SL
Element: Si
Functional: PBE
Suggested minimum cutoff for wavefunctions: 0. Ry
Suggested minimum cutoff for charge density: 0. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
L component and cutoff radius for Local Potential: 2 0.0000
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
3s 3 0 2.00 0.000 0.000 0.000000
3p 3 1 2.00 0.000 0.000 0.000000
3d 3 2 0.00 0.000 0.000 0.000000
4f 4 3 0.00 0.000 0.000 0.000000
Generation configuration: not available.
Comment:
silicon, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l=
</PP_INFO>
<!-- -->
<!-- END OF HUMAN READABLE SECTION -->
<!-- -->
<PP_HEADER generated="Generated using FHI98PP, converted with fhi2upf.x v.5.0.2"
author="unknown"
date="unknown"
comment="silicon, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l="
element="Si"
pseudo_type="SL"
relativistic="scalar"
is_ultrasoft="F"
is_paw="F"
is_coulomb="F"
has_so="F"
has_wfc="F"
has_gipaw="F"
paw_as_gipaw="F"
core_correction="F"
functional="PBE"
z_valence="4.000000000000000E+000"
total_psenergy="0.000000000000000E+000"
wfc_cutoff="0.000000000000000E+000"
rho_cutoff="0.000000000000000E+000"
l_max="3"
l_max_rho="0"
l_local="2"
mesh_size="495"
number_of_wfc="4"
number_of_proj="3"/>
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