[Pw_forum] Problem with PDOS of ionic crystals

[Alexander G. Kvashnin]

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=====================================================*
>
>
>
>
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