I am sorry, I forgot to attached my calculated DOS. Here I attached a picture with my obtained DOS, where you can see that there is no contributions from both Na and Cl to the conduction band region.
* --* *Sincerely yours,* *Alexander G. Kvashnin * *=====================================================PhD Student Moscow Institute of Physics and Technology http://mipt.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F&sn=>* *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* *Junior research scientistTechnological Institute for Superhard and Novel Carbon Materials http://www.tisnum.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F&sn=> <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F&sn=>142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia=====================================================* On 4 April 2014 12:43, Alexander G. Kvashnin <agkvashnin at gmail.com> wrote: > Dear QE users, > > I tried to calculate PDOS for simple cubic NaCl structure. I performed an > optimization vc-relax with 6x6x6 k-points, than I made scf calculations, > nscf calculations and after that I ran projwfc to plot PDOS. > My question is why when I plotted DOS_Na+DOS_Cl it differs from the total > DOS for whole system, specially in conduction band? > > Here is my nscf file and input file for projfwc: > > &control > calculation='nscf' > restart_mode='restart', > tstress = .true. > tprnfor = .true. > prefix='nacl', > pseudo_dir = '.', > outdir='.', > nstep = 200 > / > &system > nosym = .false., > ibrav = 1, > nat = 4, > ntyp = 2, > ecutwfc = 30, > celldm(1) = 10.750047341391399, > occupations = 'tetrahedra', > / > &electrons > conv_thr = 1.0d-8 > mixing_beta = 0.7 > electron_maxstep = 300 > / > ATOMIC_SPECIES > Na 22.9897 Na.pbe-sp-van_ak.UPF > Cl 35.4527 Cl.pbe-n-van.UPF > ATOMIC_POSITIONS crystal > Na -0.500000000 -0.500000000 0.000000000 > Na -0.500000000 0.000000000 -0.500000000 > Cl -0.500000000 0.000000000 0.000000000 > Cl -0.500000000 -0.500000000 -0.500000000 > Cl 0.000000000 -0.500000000 0.000000000 > Cl 0.000000000 0.000000000 -0.500000000 > Na 0.000000000 0.000000000 0.000000000 > Na 0.000000000 -0.500000000 -0.500000000 > K_POINTS automatic > 6 6 6 0 0 0 > > &inputpp > outdir='./' > prefix='nacl' > ngauss=1, degauss=0.02 > DeltaE=0.05 > Emin=-15.0, Emax=15.0, > filpdos='nacl.k' > / > > > Any suggestion are welcome! > Thank you in advance! > > * --* > > *Sincerely yours,* > *Alexander G. Kvashnin * > > > *=====================================================PhD Student Moscow > Institute of Physics and Technology http://mipt.ru/ > <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F&sn=>* > *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* > > > > > > *Junior research scientistTechnological Institute for Superhard and Novel > Carbon Materials http://www.tisnum.ru/ > <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F&sn=> > <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F&sn=>142190, > Central'naya St. 7a, Troitsk, Moscow Region, > Russia=====================================================* > > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140404/6447eb34/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: PDOS_NaCl.jpg Type: image/jpeg Size: 23636 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140404/6447eb34/attachment.jpg
