[Pw_forum] self consistent calculation

[Sohail Ahmad]

Dear Users

I  run scf and nscf and calculated band structure and DOS succesfully for Molybdenum Disulphide (valence electron =36) in a 4x4x4 with nbnd =20
but the problem in band structure i couldnot see sufficient no. of bands

Then i tried to repeat the same in 12x12x12 with nbnd=30 but the program failed to run

Should i try for lesser mesh for scf  and do bigger mesh for nscf ????

&control
  calculation = 'scf',
  restart_mode = 'from_scratch',
  prefix = 'MoSb1',
  pseudo_dir = '/home/sandeep/espresso-4.2.1/pseudo',
  outdir = './OUT',
 /
 &system
  ibrav = 4, celldm(1) = 6.0281946, celldm(3) = 3.89, nat = 6, ntyp = 2,
  ecutwfc = 70,
  ecutrho = 300,
  nbnd = 30,
  occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
  nspin = 2,
  starting_magnetization(1) = 0.1d0,
 /
 &electrons
  mixing_beta = 0.3,
  conv_thr = 1.0d-9,
 /
ATOMIC_SPECIES
Mo  95.96  Mo.pw91-n-van.UPF
S   32.06  S.pw91-van_ak.UPF
ATOMIC_POSITIONS {crystal}
Mo  0.33333333  0.66666667  0.25000000
Mo  0.66666667  0.33333333  0.75000000
S   0.33333333  0.66666667  0.62000000
S   0.66666667  0.33333333  0.12000000
S   0.66666667  0.33333333 -0.62000000
S   0.33333333  0.66666667 -0.12000000
K_POINTS AUTOMATIC
12 12 12 1 1 1


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