[Pw_forum] highest occupied level energy is greater than lowest unoccupied level energy
Khalid Ibne Masood Khalid
kimu206 at gmail.com
Tue Feb 10 20:17:30 CET 2015
I am posting this again, because I forgot to write my affiliation
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
Khalid Ibne Masood
M.Sc student
BUET
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