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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
