 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='AgZrB11min',
    pseudo_dir = '/home/mehl/pwscf/pseudo/',
    outdir='/scratch/mehl/AgZrB11/',
 /
 &system
    ibrav=  0, celldm(1) =1.0, nat=  8, ntyp= 2,
    ecutwfc =60.0,
    ecutrho = 600.0,
    nr1=64,nr2=120,nr3=120,
    nr1s=36,nr2s=72,nr3s=72,
    occupations='smearing',
    smearing='fermi-dirac'
    degauss=0.005
 /
 &electrons
    diagonalization='david'
    mixing_beta = 0.7
    conv_thr =  1.0d-10
 /
ATOMIC_SPECIES
 Ag 107.8682 Ag.pbe-d-rrkjus.UPF
 Zr  91.224  Zr.pbe-nsp-van.UPF
K_POINTS (crystal)
50
  0.0000  0.0000  0.0000  0.01562500
  0.0000  0.0000  0.2500  0.03125000
  0.0000  0.0000 -0.5000  0.01562500
  0.0000  0.2500  0.0000  0.03125000
  0.0000  0.2500  0.2500  0.03125000
  0.0000  0.2500 -0.5000  0.03125000
  0.0000 -0.5000  0.0000  0.01562500
  0.0000 -0.5000  0.2500  0.03125000
  0.0000 -0.5000 -0.5000  0.01562500
  0.1250  0.0000  0.0000  0.03125000
  0.1250  0.0000  0.2500  0.06250000
  0.1250  0.0000 -0.5000  0.03125000
  0.1250  0.2500  0.0000  0.06250000
  0.1250  0.2500  0.2500  0.06250000
  0.1250  0.2500 -0.5000  0.06250000
  0.1250 -0.5000  0.0000  0.03125000
  0.1250 -0.5000  0.2500  0.06250000
  0.1250 -0.5000 -0.5000  0.03125000
  0.2500  0.0000  0.0000  0.03125000
  0.2500  0.0000  0.2500  0.06250000
  0.2500  0.0000 -0.5000  0.03125000
  0.2500  0.2500  0.0000  0.06250000
  0.2500  0.2500  0.2500  0.06250000
  0.2500  0.2500 -0.5000  0.06250000
  0.2500 -0.5000  0.0000  0.03125000
  0.2500 -0.5000  0.2500  0.06250000
  0.2500 -0.5000 -0.5000  0.03125000
  0.3750  0.0000  0.0000  0.03125000
  0.3750  0.0000  0.2500  0.06250000
  0.3750  0.0000 -0.5000  0.03125000
  0.3750  0.2500  0.0000  0.06250000
  0.3750  0.2500  0.2500  0.06250000
  0.3750  0.2500 -0.5000  0.06250000
  0.3750 -0.5000  0.0000  0.03125000
  0.3750 -0.5000  0.2500  0.06250000
  0.3750 -0.5000 -0.5000  0.03125000
 -0.5000  0.0000  0.0000  0.01562500
 -0.5000  0.0000  0.2500  0.03125000
 -0.5000  0.0000 -0.5000  0.01562500
 -0.5000  0.2500  0.0000  0.03125000
 -0.5000  0.2500  0.2500  0.03125000
 -0.5000  0.2500 -0.5000  0.03125000
 -0.5000 -0.5000  0.0000  0.01562500
 -0.5000 -0.5000  0.2500  0.03125000
 -0.5000 -0.5000 -0.5000  0.01562500
  0.0000  0.2500 -0.2500  0.03125000
 -0.1250  0.2500 -0.2500  0.06250000
 -0.2500  0.2500 -0.2500  0.06250000
 -0.3750  0.2500 -0.2500  0.06250000
  0.5000  0.2500 -0.2500  0.03125000
CELL_PARAMETERS (alat)
   6.611634184   0.000000000   0.000000000
   0.000000000  13.223268368   0.000000000
   0.000000000   0.000000000  12.573903897
ATOMIC_POSITIONS (bohr)
Ag  8.261561078623853   1.652908546000000   7.737080694798738
Ag  4.955743986623852   4.958725638000000   4.836823202201262
Ag  4.961707289376148  11.570359822000000   4.836823202201262
Ag  8.267524381376145   8.264542730000000   7.737080694798738
Zr  8.364542730000000   1.652908546000000   1.791201384300867
Zr  5.058725638000000   4.958725638000000  10.782702512699132
Zr  4.858725638000000  11.570359822000000  10.782702512699132
Zr  8.164542730000000   8.264542723000000   1.791201384300867

