[Pw_forum] Integrated DOS in dos.x output is not consistent in nelec

[yukihiro_okuno at fujifilm.co.jp]

Dear PWscf Users.

I had calculated PbTiO3 dos by the following procedure,

1)  I did scf calculation

2) then I increase KPOINTS and do non-scf run,

3) finally I had calculate total DOS by dos.x


The all valence electron number nelec = 44
and the Fermi Enegy output which lay in the energy gap
is  ( in 2) process I set occupation='tetrahedra' )

the Fermi Enegy is 11.1368 eV

But I see the output total DOS in 3)  around Fermi Energy

eV        dos(E)         Int dos(E)

10.850  0.0000E+00  0.3353E+02
 10.900  0.0000E+00  0.3353E+02
 10.950  0.0000E+00  0.3353E+02
 11.000  0.0000E+00  0.3353E+02
 11.050  0.0000E+00  0.3353E+02
 11.100  0.0000E+00  0.3353E+02
 11.150  0.0000E+00  0.3353E+02
 11.200  0.0000E+00  0.3353E+02
 11.250  0.0000E+00  0.3353E+02
 11.300  0.0000E+00  0.3353E+02
 11.350  0.0000E+00  0.3353E+02
 11.400  0.0000E+00  0.3353E+02
 11.450  0.0000E+00  0.3353E+02
 11.500  0.0000E+00  0.3353E+02

The Integrated Dos around Fermi Enegy for the case of insulater

it must be nelec/2 = 22 ( for non-spin polarized case)

but, it seems different number 33.5333....

Why such a problem have happen?

Sincerely,

Yukihiro Okuno.


With my input file are

&control
    calculation  = 'scf',
    restart_mode = 'from_scratch',
    pseudo_dir   = '/home/okuno/PWSCF/espresso-3.1.1/pseudo/',
    outdir       = './',
    prefix = "PbTiO3"
 /
 &system
    ibrav=6
    celldm(1)=7.36203352272
    celldm(3)=1.07
    nat=5
    ntyp=3
    nbnd=26
    ecutwfc=30.0
    occupations = 'fixed'
    degauss=0.00
 /
 &electrons
    conv_thr = 1e-12,
    mixing_beta=0.3,
 /
ATOMIC_SPECIES
  Pb    207.2     Pb.vdb.UPF
  Ti    47.867    Ti.vdb.UPF
  O     15.9994   O.vdb.UPF
ATOMIC_POSITIONS {crystal}
Pb       0.000000000   0.000000000  -0.014724444
Ti       0.500000000   0.500000000   0.533084193
O        0.000000000   0.500000000   0.615412576
O        0.500000000   0.000000000   0.615412576
O        0.500000000   0.500000000   0.111205097
K_POINTS {automatic}
  4 4 4 1 1 1

and process 2) for nscf run for DOS

&control
    calculation  = 'nscf',
    pseudo_dir   = '/home/okuno/PWSCF/espresso-3.1.1/pseudo/',
    outdir       = './',
    prefix = 'PbTiO3'
 /
 &system
    ibrav=6
    celldm(1)=7.36203352272
    celldm(3)=1.07
    nat=5
    ntyp=3
    nbnd=26
    ecutwfc=30.0
    occupations = 'tetrahedra'
 /
 &electrons
    conv_thr = 1e-12,
    mixing_beta=0.3,
 /
ATOMIC_SPECIES
  Pb    207.2     Pb.vdb.UPF
  Ti    47.867    Ti.vdb.UPF
  O     15.9994   O.vdb.UPF
ATOMIC_POSITIONS {crystal}
Pb       0.000000000   0.000000000  -0.014724444
Ti       0.500000000   0.500000000   0.533084193
O        0.000000000   0.500000000   0.615412576
O        0.500000000   0.000000000   0.615412576
O        0.500000000   0.500000000   0.111205097
K_POINTS {automatic}
  8 8 8 1 1 1

and process 3) for dos.x input file is

 &inputpp
    outdir='/home/okuno/PWSCF/espresso-3.1.1/Work/PbTiO3',
    prefix='PbTiO3',
    fildos='PbTiO3.dos',
    Emin=-15.0, Emax=20.0, DeltaE=0.05
 /