[Pw_forum] Integrated DOS in dos.x output is not consistent in nelec
yukihiro_okuno at fujifilm.co.jp
yukihiro_okuno at fujifilm.co.jp
Wed Jan 31 14:54:28 CET 2007
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
/
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