[Pw_forum] highest occupied level energy is greater than lowest unoccupied level energy

[Khalid Ibne Masood Khalid]

Dear Sir
Thank you very much for your reply.
Khalid Ibne Masood
M.Sc student
BUET

On Wed, Feb 11, 2015 at 8:05 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> If I remember correctly, empty states are not correct
> with electric fields
>
> Paolo
>
> On Wed, 2015-02-11 at 01:09 +0600, Khalid Ibne Masood Khalid wrote:
> > Dear Researchers,
> >
> > I am trying to find out the effect of electric field in the band
> > structure of two layers of graphene on diamond. I have relaxed the
> > structure, and calculated the scf analysis when an electric field is
> > applied. But the bizarre thing is that after scf calculation, it shows
> > that the highest occupied level energy is greater than lowest
> > unoccupied energy.
> >      highest occupied, lowest unoccupied level (ev):     3.8330
> > 3.0227
> >
> >
> > Here is my input file:
> >  &CONTROL
> >                  calculation = 'scf' ,
> >                 restart_mode = 'from_scratch' ,
> >                       outdir =
> > '/home/khalid/Desktop/WorkShop-QE/G-D/outdir' ,
> >                   pseudo_dir = '/home/khalid/Software/pseudo/' ,
> >                       prefix = '0V' ,
> >                    verbosity = 'high',
> >                      tprnfor = .true. ,
> >                           dt = 30.D0 ,
> >                forc_conv_thr = 0.5e-3,
> >                     lelfield = .true.,
> >  /
> >  &SYSTEM
> >                        ibrav = 4,
> >                            A = 2.500D0 ,
> >                            C = 35D0 ,
> >                          nat = 16,
> >                         ntyp = 2,
> >                         nbnd = 32,
> >                      ecutwfc = 40 ,
> >                      ecutrho = 320 ,
> >                     vdw_corr = 'Grimme-D2' ,
> >
> >  /
> >  &ELECTRONS
> >                     conv_thr = 1.0D-8 ,
> >               diago_full_acc = .true. ,
> >               efield_cart(1) = 0.D0 ,
> >               efield_cart(2) = 0.D0 ,
> >               efield_cart(3) = 7.85773434152D-4,
> >
> >  /
> >  &IONS
> > /
> > ATOMIC_SPECIES
> >     C   12.01070  C.pbe-rrkjus.UPF
> >     H    1.00079  H.pbe-rrkjus.UPF
> >
> > ATOMIC_POSITIONS (crystal)
> > H        0.005327839   0.004936103  -0.039898089
> > C        0.004926444   0.004582078  -0.008232253
> > C        0.671599552   0.337923875   0.005766152
> > C        0.671768313   0.338081577   0.050081563
> > C        0.338481895   0.671502721   0.064811114
> > C        0.338691934   0.671979341   0.108893412
> > C        0.005421334   0.005439682   0.123645141
> > C        0.005667179   0.005902171   0.167715778
> > C        0.672369126   0.339318156   0.182472983
> > C        0.672346658   0.339452100   0.226746595
> > C        0.339014774   0.672791793   0.240795482
> > H        0.339023315   0.672405499   0.272371095
> > C        0.335828914   0.671897977   0.349302159
> > C        0.002522315   0.005282989   0.349302194
> > C        0.002566325   0.005331307   0.451725813
> > C        0.335878084   0.671955633   0.451725861
> > K_POINTS automatic
> >   12 12 1   1 1 1
> >
> >
> > Is it reasonable to have such kind of result? Did I do something
> > wrong ?
> >
> >
> > Thanks in advance
> >
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>
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