第一原理分子動力学プログラム STATE Senri Wiki

• 追加された行はこの色です。
• 削除された行はこの色です。
• QE_tutorial/quick_start へ行く。
• QE_tutorial/quick_start の差分を削除

*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/hamada/QE/pseudo/',
    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.