[Pw_forum] Alpha Ga

[manchugh at iitk.ac.in]

Dear QE users

Can anybody help me in creating input file for Alpha Ga? I am attaching
the file what I have made but I am not sure if this represents alpha Ga or
not.



&CONTROL
    calculation = "scf",
    title = 'Ga'
    verbosity = 'high',
    restart_mode = 'from_scratch',
    prefix = 'AlphaGa',
    pseudo_dir = './',
    outdir = './'
 /
&SYSTEM
    ibrav = 8 ,
    celldm(1) = 8.5268 ,
    celldm(2) = 1.0013 ,
    celldm(3) = 1.6948 ,
    nat = 8 ,
    ntyp = 1 ,
    ecutwfc = 60 ,
    ecutrho = 480 ,
    occupations = 'smearing',
    smearing = 'methfessel-paxton' ,
    degauss = 0.05
 /

&ELECTRONS
  electron_maxstep = 400,
  diagonalization='cg',
  conv_thr = 1.D-6
/

ATOMIC_SPECIES
  Ga  69.723  Ga.pbe-n-van.UPF

ATOMIC_POSITIONS {crystal}
Ga   0.00    0.0785    0.1525
Ga   0.50    0.0785    0.3475
Ga   0.50    0.5785    0.1525
Ga   0.00    0.5785    0.3475
Ga   0.00    -0.0785    -0.1525
Ga   0.50    -0.0785    0.6525
Ga   0.50    0.4215    -0.1525
Ga   0.00    0.4215    0.6525


K_POINTS {gamma}


Thanks in advance!
-- 
Manjusha
Research Scholar
Department of Chemistry
Indian Institute of Technology,Kanpur
U.P., India 208016