第一原理分子動力学プログラム STATE Senri Wiki

Quick start †

Using examples †

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 †

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.