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*Quick start [#f58df992]
** Using examples [#bbd4fc13]
To test pw.x, edit "environment_variables" in the QE directory, go to the PW/example directory, and execute
$ run_all_examples
or in one of example* directories, execute
run_example
to see how the code works.
** Running pw.x using your own input file [#e63f9c5b]
Let us set the path to pw.x as
PW_DIR=${HOME}/QE/src/qe-6.6/bin/pw.x
and
PW=${PW_DIR}/pw.x
(the path depends on your environment and version of QE)
Let us use the following input file ("si.scf.in") as an example
&control
calculation = 'scf'
restart_mode = 'from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo/',
outdir = './tmp'
prefix = 'si'
/
&system
ibrav = 2
celldm(1) = 10.1555
nat = 2
ntyp = 1
ecutwfc = 25.0
nbnd = 8
/
&electrons
diagonalization = 'david'
conv_thr = 1.0e-10
mixing_beta = 0.2
/
ATOMIC_SPECIES
Si 0.000 Si.pz-vbc.UPF
ATOMIC_POSITIONS (crystal)
Si 0.0000 0.0000 0.0000
Si 0.2500 0.2500 0.2500
K_POINTS (automatic)
4 4 4 1 1 1
and run pw.x by executing
mpirun -np 4 $PW < si.scf.in > si.scf.out
Note the command and options change depending on the environment.