<div dir="ltr">I get vc relax,scf, nscf,band,dos with this setting<br><br> &CONTROL<br><br> calculation = 'vc-relax' ,<br><br> restart_mode = 'from_scratch' ,<br><br> outdir = '/' ,<br>
<br> pseudo_dir = '/' ,<br><br> tstress = .true. ,<br><br> tprnfor = .true. ,<br><br> /<br><br> &SYSTEM<br><br> ibrav = 8,<br><br>
celldm(1) = 24.56076867356026 ,<br><br> celldm(2) = 0.8010156189889975 ,<br><br> celldm(3) = 1.769639147495576 ,<br><br> nat = 64,<br><br> ntyp = 2,<br>
<br> ecutwfc = 90.0 ,<br><br> ecutrho = 600.0 ,<br><br> occupations = 'smearing' ,<br><br> degauss = 0.03 ,<br><br> smearing = 'gaussian' ,<br>
<br> exxdiv_treatment = 'gygi-baldereschi' ,<br><br> /<br><br> &ELECTRONS<br><br> conv_thr = 1.D-6 ,<br><br> diagonalization = 'david' ,<br><br> diago_full_acc = .TRUE.,<br>
<br> /<br><br> &IONS<br><br> ion_dynamics = 'bfgs' ,<br><br> pot_extrapolation = 'second_order' ,<br><br> wfc_extrapolation = 'second_order' ,<br><br> /<br><br>
&CELL<br><br> cell_dynamics = 'bfgs' ,<br><br> cell_factor = 2.0 ,<br><br> cell_dofree = 'xyz' ,<br><br> /<br><br>ATOMIC_SPECIES<br><br> Zn 65.38000 Zn.pbe-van.UPF <br>
<br> O 15.99990 O.pbe-van_ak.UPF <br><br>ATOMIC_POSITIONS angstrom <br><br> Zn 4.873875000 0.000000000 0.000000000 <br><br> O 4.873875000 1.991586040 0.000000000 <br><br> Zn 3.249250000 2.602700000 0.937962530 <br>
<br> O 3.249250000 4.594286040 0.937962530 <br><br> Zn 3.249250000 0.000000000 2.813887590 <br><br> O 3.249250000 1.991586040 2.813887590 <br><br> Zn 1.624625000 2.602700000 3.751850120 <br>
<br> O 1.624625000 4.594286040 3.751850120 <br><br> Zn 1.624625000 0.000000000 0.000000000 <br><br> O 1.624625000 1.991586040 0.000000000 <br><br> Zn 0.000000000 2.602700000 0.937962530 <br>
<br> O 0.000000000 4.594286040 0.937962530 <br><br> Zn 0.000000000 0.000000000 2.813887590 <br><br> O 0.000000000 1.991586040 2.813887590 <br><br> Zn 4.873875000 2.602700000 3.751850120 <br>
<br> O 4.873875000 4.594286040 3.751850120 <br><br> Zn 11.372375000 0.000000000 0.000000000 <br><br> O 11.372375000 1.991586040 0.000000000 <br><br> Zn 9.747750000 2.602700000 0.937962530 <br>
<br> O 9.747750000 4.594286040 0.937962530 <br><br> Zn 9.747750000 0.000000000 2.813887590 <br><br> O 9.747750000 1.991586040 2.813887590 <br><br> Zn 8.123125000 2.602700000 3.751850120 <br>
<br> O 8.123125000 4.594286040 3.751850120 <br><br> Zn 8.123125000 0.000000000 0.000000000 <br><br> O 8.123125000 1.991586040 0.000000000 <br><br> Zn 6.498500000 2.602700000 0.937962530 <br>
<br> O 6.498500000 4.594286040 0.937962530 <br><br> Zn 6.498500000 0.000000000 2.813887590 <br><br> O 6.498500000 1.991586040 2.813887590 <br><br> Zn 11.372375000 2.602700000 3.751850120 <br>
<br> O 11.372375000 4.594286040 3.751850120 <br><br> Zn 4.873875000 5.205400000 0.000000000 <br><br> O 4.873875000 7.196986040 0.000000000 <br><br> Zn 3.249250000 7.808100000 0.937962530 <br>
<br> O 3.249250000 9.799686040 0.937962530 <br><br> Zn 3.249250000 5.205400000 2.813887590 <br><br> O 3.249250000 7.196986040 2.813887590 <br><br> Zn 1.624625000 7.808100000 3.751850120 <br>
<br> O 1.624625000 9.799686040 3.751850120 <br><br> Zn 1.624625000 5.205400000 0.000000000 <br><br> O 1.624625000 7.196986040 0.000000000 <br><br> Zn 0.000000000 7.808100000 0.937962530 <br>
<br> O 0.000000000 9.799686040 0.937962530 <br><br> Zn 0.000000000 5.205400000 2.813887590 <br><br> O 0.000000000 7.196986040 2.813887590 <br><br> Zn 4.873875000 7.808100000 3.751850120 <br>
<br> O 4.873875000 9.799686040 3.751850120 <br><br> Zn 11.372375000 5.205400000 0.000000000 <br><br> O 11.372375000 7.196986040 0.000000000 <br><br> Zn 9.747750000 7.808100000 0.937962530 <br>
<br> O 9.747750000 9.799686040 0.937962530 <br><br> Zn 9.747750000 5.205400000 2.813887590 <br><br> O 9.747750000 7.196986040 2.813887590 <br><br> Zn 8.123125000 7.808100000 3.751850120 <br>
<br> O 8.123125000 9.799686040 3.751850120 <br><br> Zn 8.123125000 5.205400000 0.000000000 <br><br> O 8.123125000 7.196986040 0.000000000 <br><br> Zn 6.498500000 7.808100000 0.937962530 <br>
<br> O 6.498500000 9.799686040 0.937962530 <br><br> Zn 6.498500000 5.205400000 2.813887590 <br><br> O 6.498500000 7.196986040 2.813887590 <br><br> Zn 11.372375000 7.808100000 3.751850120 <br>
<br> O 11.372375000 9.799686040 3.751850120 <br><br>K_POINTS automatic<br><br> 8 8 8 0 0 0<div>*************************************</div><div><p class="MsoNormal"><span dir="LTR">But Dos and bands that are obtained </span><span lang="FA" style="font-family:Arial,sans-serif"></span>is not true!!!</p>
<p class="MsoNormal"><span dir="LTR">for ex, i am obtain band gap 1.5 for
nanosheet ZnO</span><span lang="FA" style="font-family:Arial,sans-serif"></span></p><p class="MsoNormal"><span dir="LTR">What's wrong with my settings؟<br></span></p></div><div><p class="MsoNormal" dir="RTL"><span dir="LTR"></span></p>
<p class="MsoNormal" dir="RTL" style="text-align:left"><br></p></div></div>