[Pw_forum] Problem with PDOS of ionic crystals

[Alexander G. Kvashnin]

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/
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*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,
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Russia=====================================================*
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