[Pw_forum] Re: problem with scf and nscf calculation-input!!

[Federico Iori]

My input for SCF calculation is the following:

													
  &CONTROL
         calculation='scf'
         title='scf'
         verbosity='high'
         restart_mode='from_scratch'
         nstep=100
         iprint=1
         tprnfor=.true.
         outdir='./'
         prefix='scf'
         disk_io='default'
         pseudo_dir='../'
/
  &SYSTEM
         ibrav=8
         celldm(1)=7.1912
         celldm(2)=5.656914006
         celldm(3)=5.656914006
         nat=28
         ntyp=3
         nbnd=45
         ecutwfc=30.0
         ecutrho=180.0
         nosym=.TRUE.
         occupations='smearing',
         smearing='gaussian',
         degauss=0.005,
/
  &ELECTRONS
         diagonalization='cg'
         conv_thr=1.0d-8
         mixing_mode = 'plain'
         mixing_beta=0.1d0
         startingpot='atomic'
         startingwfc='atomic'
/
  &IONS
         ion_dynamics='bfgs'
         upscale=20.0
/
ATOMIC_SPECIES
         H     1.00794   001-H-gpw--campos.uspp.UPF
         Si    28.0855   014-Si-gpw-n-campos.uspp.UPF
         B     10.8110    005-B-gpw-n-campos.uspp.UPF
       												
ATOMIC POSITION (angstrom)
......
K_POINTS  {crystal}
   51
   give manually



    Input for NSCF calculation:
(is performed after a SCF calculation made on a 16x1x1 uniform kpt grid)

  &CONTROL
         calculation='nscf' (or 'bands' also)
         title='scf'
         verbosity='high'
         restart_mode='from_scratch'
         nstep=100
         iprint=1
         tprnfor=.true.
         outdir='./'
         prefix='scf'
         disk_io='default'
         pseudo_dir='../../'
/
  &SYSTEM
         ibrav=8
         celldm(1)=7.1912
         celldm(2)=5.656914006
         celldm(3)=5.656914006
         nat=28
         ntyp=3
         nbnd=45
         ecutwfc=30.0
         ecutrho=180.0
         nosym=.TRUE.
         occupations='smearing',
         smearing='gaussian',
         degauss=0.005,
/
  &ELECTRONS
               diagonalization='cg'
               conv_thr=1.0d-8
               mixing_mode = 'plain'
               mixing_beta=0.1d0
  /
   &IONS
          ion_dynamics='bfgs'
          upscale=20.0
  /
  ATOMIC_SPECIES
          H     1.00794   001-H-gpw--campos.uspp.UPF
          Si    28.0855   014-Si-gpw-n-campos.uspp.UPF
          B     10.8110   005-B-gpw-n-campos.uspp.UPF
   ATOMIC POSITION (angstrom)
  	......
   K_POINTS  {crystal}
     51                                              	
    give manually