[Pw_forum] pw.x

[A Keshtkar]

I get vc relax,scf, nscf,band,dos with this setting

 &CONTROL

                 calculation = 'vc-relax' ,

                restart_mode = 'from_scratch' ,

                      outdir = '/' ,

                  pseudo_dir = '/' ,

                     tstress = .true. ,

                     tprnfor = .true. ,

 /

 &SYSTEM

                       ibrav = 8,

                   celldm(1) = 24.56076867356026 ,

                   celldm(2) = 0.8010156189889975 ,

                   celldm(3) = 1.769639147495576 ,

                         nat = 64,

                        ntyp = 2,

                     ecutwfc = 90.0 ,

                     ecutrho = 600.0 ,

                 occupations = 'smearing' ,

                     degauss = 0.03 ,

                    smearing = 'gaussian' ,

            exxdiv_treatment = 'gygi-baldereschi' ,

 /

 &ELECTRONS

                    conv_thr = 1.D-6 ,

             diagonalization = 'david' ,

              diago_full_acc = .TRUE.,

 /

 &IONS

                ion_dynamics = 'bfgs' ,

           pot_extrapolation = 'second_order' ,

           wfc_extrapolation = 'second_order' ,

 /

 &CELL

               cell_dynamics = 'bfgs' ,

                 cell_factor = 2.0 ,

                 cell_dofree = 'xyz' ,

 /

ATOMIC_SPECIES

   Zn   65.38000  Zn.pbe-van.UPF

    O   15.99990  O.pbe-van_ak.UPF

ATOMIC_POSITIONS angstrom

   Zn      4.873875000    0.000000000    0.000000000

    O      4.873875000    1.991586040    0.000000000

   Zn      3.249250000    2.602700000    0.937962530

    O      3.249250000    4.594286040    0.937962530

   Zn      3.249250000    0.000000000    2.813887590

    O      3.249250000    1.991586040    2.813887590

   Zn      1.624625000    2.602700000    3.751850120

    O      1.624625000    4.594286040    3.751850120

   Zn      1.624625000    0.000000000    0.000000000

    O      1.624625000    1.991586040    0.000000000

   Zn      0.000000000    2.602700000    0.937962530

    O      0.000000000    4.594286040    0.937962530

   Zn      0.000000000    0.000000000    2.813887590

    O      0.000000000    1.991586040    2.813887590

   Zn      4.873875000    2.602700000    3.751850120

    O      4.873875000    4.594286040    3.751850120

   Zn     11.372375000    0.000000000    0.000000000

    O     11.372375000    1.991586040    0.000000000

   Zn      9.747750000    2.602700000    0.937962530

    O      9.747750000    4.594286040    0.937962530

   Zn      9.747750000    0.000000000    2.813887590

    O      9.747750000    1.991586040    2.813887590

   Zn      8.123125000    2.602700000    3.751850120

    O      8.123125000    4.594286040    3.751850120

   Zn      8.123125000    0.000000000    0.000000000

    O      8.123125000    1.991586040    0.000000000

   Zn      6.498500000    2.602700000    0.937962530

    O      6.498500000    4.594286040    0.937962530

   Zn      6.498500000    0.000000000    2.813887590

    O      6.498500000    1.991586040    2.813887590

   Zn     11.372375000    2.602700000    3.751850120

    O     11.372375000    4.594286040    3.751850120

   Zn      4.873875000    5.205400000    0.000000000

    O      4.873875000    7.196986040    0.000000000

   Zn      3.249250000    7.808100000    0.937962530

    O      3.249250000    9.799686040    0.937962530

   Zn      3.249250000    5.205400000    2.813887590

    O      3.249250000    7.196986040    2.813887590

   Zn      1.624625000    7.808100000    3.751850120

    O      1.624625000    9.799686040    3.751850120

   Zn      1.624625000    5.205400000    0.000000000

    O      1.624625000    7.196986040    0.000000000

   Zn      0.000000000    7.808100000    0.937962530

    O      0.000000000    9.799686040    0.937962530

   Zn      0.000000000    5.205400000    2.813887590

    O      0.000000000    7.196986040    2.813887590

   Zn      4.873875000    7.808100000    3.751850120

    O      4.873875000    9.799686040    3.751850120

   Zn     11.372375000    5.205400000    0.000000000

    O     11.372375000    7.196986040    0.000000000

   Zn      9.747750000    7.808100000    0.937962530

    O      9.747750000    9.799686040    0.937962530

   Zn      9.747750000    5.205400000    2.813887590

    O      9.747750000    7.196986040    2.813887590

   Zn      8.123125000    7.808100000    3.751850120

    O      8.123125000    9.799686040    3.751850120

   Zn      8.123125000    5.205400000    0.000000000

    O      8.123125000    7.196986040    0.000000000

   Zn      6.498500000    7.808100000    0.937962530

    O      6.498500000    9.799686040    0.937962530

   Zn      6.498500000    5.205400000    2.813887590

    O      6.498500000    7.196986040    2.813887590

   Zn     11.372375000    7.808100000    3.751850120

    O     11.372375000    9.799686040    3.751850120

K_POINTS automatic

  8 8 8   0 0 0
*************************************

But Dos and bands that are obtained is not true!!!

for ex, i am obtain band gap 1.5 for nanosheet ZnO

What's wrong with my settings؟
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