<div dir="ltr"><div><div><div><div>Dear Sir<br></div>Thank you very much for your reply. <br></div>Khalid Ibne Masood<br></div>M.Sc student<br></div>BUET<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Feb 11, 2015 at 8:05 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">If I remember correctly, empty states are not correct<br>
with electric fields<br>
<br>
Paolo<br>
<div><div class="h5"><br>
On Wed, 2015-02-11 at 01:09 +0600, Khalid Ibne Masood Khalid wrote:<br>
> Dear Researchers,<br>
><br>
> I am trying to find out the effect of electric field in the band<br>
> structure of two layers of graphene on diamond. I have relaxed the<br>
> structure, and calculated the scf analysis when an electric field is<br>
> applied. But the bizarre thing is that after scf calculation, it shows<br>
> that the highest occupied level energy is greater than lowest<br>
> unoccupied energy.<br>
>      highest occupied, lowest unoccupied level (ev):     3.8330<br>
> 3.0227<br>
><br>
><br>
> Here is my input file:<br>
>  &CONTROL<br>
>                  calculation = 'scf' ,<br>
>                 restart_mode = 'from_scratch' ,<br>
>                       outdir =<br>
> '/home/khalid/Desktop/WorkShop-QE/G-D/outdir' ,<br>
>                   pseudo_dir = '/home/khalid/Software/pseudo/' ,<br>
>                       prefix = '0V' ,<br>
>                    verbosity = 'high',<br>
>                      tprnfor = .true. ,<br>
>                           dt = 30.D0 ,<br>
>                forc_conv_thr = 0.5e-3,<br>
>                     lelfield = .true.,<br>
>  /<br>
>  &SYSTEM<br>
>                        ibrav = 4,<br>
>                            A = 2.500D0 ,<br>
>                            C = 35D0 ,<br>
>                          nat = 16,<br>
>                         ntyp = 2,<br>
>                         nbnd = 32,<br>
>                      ecutwfc = 40 ,<br>
>                      ecutrho = 320 ,<br>
>                     vdw_corr = 'Grimme-D2' ,<br>
><br>
>  /<br>
>  &ELECTRONS<br>
>                     conv_thr = 1.0D-8 ,<br>
>               diago_full_acc = .true. ,<br>
>               efield_cart(1) = 0.D0 ,<br>
>               efield_cart(2) = 0.D0 ,<br>
>               efield_cart(3) = 7.85773434152D-4,<br>
><br>
>  /<br>
>  &IONS<br>
> /<br>
> ATOMIC_SPECIES<br>
>     C   12.01070  C.pbe-rrkjus.UPF<br>
>     H    1.00079  H.pbe-rrkjus.UPF<br>
><br>
> ATOMIC_POSITIONS (crystal)<br>
> H        0.005327839   0.004936103  -0.039898089<br>
> C        0.004926444   0.004582078  -0.008232253<br>
> C        0.671599552   0.337923875   0.005766152<br>
> C        0.671768313   0.338081577   0.050081563<br>
> C        0.338481895   0.671502721   0.064811114<br>
> C        0.338691934   0.671979341   0.108893412<br>
> C        0.005421334   0.005439682   0.123645141<br>
> C        0.005667179   0.005902171   0.167715778<br>
> C        0.672369126   0.339318156   0.182472983<br>
> C        0.672346658   0.339452100   0.226746595<br>
> C        0.339014774   0.672791793   0.240795482<br>
> H        0.339023315   0.672405499   0.272371095<br>
> C        0.335828914   0.671897977   0.349302159<br>
> C        0.002522315   0.005282989   0.349302194<br>
> C        0.002566325   0.005331307   0.451725813<br>
> C        0.335878084   0.671955633   0.451725861<br>
> K_POINTS automatic<br>
>   12 12 1   1 1 1<br>
><br>
><br>
> Is it reasonable to have such kind of result? Did I do something<br>
> wrong ?<br>
><br>
><br>
> Thanks in advance<br>
><br>
</div></div>> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
</blockquote></div><br></div>