[Pw_forum] Queries

[Dimpy Sharma]

Hi,

 I am not getting my output . My input file is given below. I have kept the kinetic energy cut of for the wavefunction (ecutwfc) as 35Ry. Can you please tell me.
&CONTROL
     calculation ='relax' 
    restart_mode = 'from_scratch' 
          outdir = '/sfiwork/dsharma/silane/wfc4'
      pseudo_dir = '/sfiwork/dsharma/QE_Pseudos/'
          prefix = '5'
         tstress = .false.
         tprnfor = .true.
   etot_conv_thr = 1.D-4
   forc_conv_thr = 1.D-3
           nstep = 600
 /
 &SYSTEM
        ibrav = 0
    celldm(1) =7.1516
          nat = 6
         ntyp = 2
      ecutwfc = 35.0
      ecutrho = 100.0
         nbnd = 10
 /
 &ELECTRONS
    diagonalization ='david'
        mixing_mode = 'plain'
           conv_thr = 1.0d-1
        mixing_beta = 0.7
/
&IONS
 /
&CELL
 cell_dynamics='none'

 /
CELL_PARAMETERS cubic 
     1.000000000    0.000000000    0.000000000 
     0.000000000    2.000000000    0.000000000 
     0.000000000    0.000000000    2.000000000 
ATOMIC_SPECIES
   Si   28.08600  Si.pz-vbc.UPF
    H    1.00800  H.pz-vbc.UPF 
ATOMIC_POSITIONS angstroms 
 Si       2.95020       -0.66592       -0.12341
 Si       4.90939        0.61749        0.11358
 H        5.11746        1.46255       -1.09398
 H        4.69823        1.55915        1.25968
 H        2.84169       -1.61779        1.02344
 H        3.00948       -1.48841       -1.36525
K_POINTS automatic 
  4 1 1   0 0 0 
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