TABLE OF CONTENTS

01-Si

DESCRIPTION

This example shows how to specify the pw.x input data for Si-bulk in PWTK.

The data are used by the 11-simple-Si, 12-scan-Si, 13-scanpar-Si, and 31-eos-Si examples, files: simple-Si.pwtk - scan-Si.pwtk - scanpar-Si.pwtk - eos-Si.pwtk

EXAMPLE SOURCE FILE

Si.pwtk

SOURCE

CONTROL {
    calculation  = 'scf' 
    restart_mode = 'from_scratch' 
    outdir       = './si'
    pseudo_dir   = './pseudo'
    prefix       = 'si'
} 

SYSTEM {
    ibrav     = 2
    celldm(1) = 10.2
    nat       = 2
    ntyp      = 1
    ecutwfc   = 18.0 
    ecutrho   = 4*18.0 
}

ELECTRONS {
    conv_thr  = 1d-7
}

ATOMIC_SPECIES {
    Si  1.00  Si.pz-vbc.UPF
}

ATOMIC_POSITIONS alat {
    Si    0.0   0.0   0.0
    Si    1/4   1/4   1/4
}

K_POINTS automatic {
    4 4 4   1 1 1 
}