[Pw_forum] nscf calculation

[Sohail Ahmad]

i am trying to run nscf calculation

it runs  but give message

I have run scf calculation and plotted band structure  and charge density
after that i copied the same scf into nscf and modified
calculation = nscf
occupations = tetrahedra
4 4 4 to now 12 12 12

should i take it or no,   restart_mode = 'from_scratch',
 input file attached

----
 Max angular momentum in pseudopotentials (lmaxx) =  3
     Waiting for input...

     Atomic positions and unit cell read from directory:
     ./OUT/MoSb.save/
     Nothing found: using input atomic positions and unit cell
--------------
&control
  calculation = 'nscf',
  restart_mode = 'from_scratch',
  prefix = 'MoSb',
  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 = 20,
  occupations = 'tetrahedra',
  nspin = 2,
  starting_magnetization(1) = 0.5d0,
 /
 &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
---

Sohail
kku
Saudi Arabia
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