Fermi level on the coarse grid always 0?
Posted: Sat Apr 14, 2018 7:04 pm
Hi all,
just a quick question: is it normal that the fermi level on the coarse grid is always reported as 0.0 eV? I wannierize all bands (no bands skipped) and the fermi level on the fine grid is calculated properly (it is the same as the "highest occupied level" from the nscf run), but in the output I always find that
Fermi energy coarse grid = 0.000000 eV
This is a 1L MgO with 2 Mg and 2 O and 20 A of vacuum on top.
Wannierization of bands and interpolation of phonons in this system look perfect; none of the previous problems I had encountered with the bulk appeared!
TIA for any help on this and a nice weekend!
Chris
just a quick question: is it normal that the fermi level on the coarse grid is always reported as 0.0 eV? I wannierize all bands (no bands skipped) and the fermi level on the fine grid is calculated properly (it is the same as the "highest occupied level" from the nscf run), but in the output I always find that
Fermi energy coarse grid = 0.000000 eV
This is a 1L MgO with 2 Mg and 2 O and 20 A of vacuum on top.
Code: Select all
bravais-lattice index = 6
lattice parameter (alat) = 7.9689 a.u.
unit-cell volume = 3036.3119 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 2
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 120.0000 Ry
charge density cutoff = 480.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 7.968900 celldm(2)= 1.000000 celldm(3)= 6.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
...
highest occupied level (ev): -4.9385
Code: Select all
Using random q-mesh: 100000
Size of q point mesh for interpolation: 100000
Using k-mesh file: meshes/MGXM.dat
Size of k point mesh for interpolation: 404
Max number of k points per pool: 8
Fermi energy coarse grid = 0.000000 eV
Fermi energy is calculated from the fine k-mesh: Ef = -4.874877 eV
Warning: check if difference with Fermi level fine grid makes sense
===================================================================
ibndmin = 11 ebndmin = -0.579
ibndmax = 16 ebndmax = -0.363Code: Select all
--
&inputepw
prefix = 'mgo'
amass(1) = 24.30500
amass(2) = 15.99900
outdir = './'
etf_mem = 0
iverbosity = 0
system_2d = .true.
elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
wannierize = .true.
nbndsub = 16
nbndskip = 0
num_iter = 300
iprint = 2
proj(1) = 'O:s;p'
proj(2) = 'Mg:s;p'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'M 0.50000 0.50000 0.00000 G 0.00000 0.00000 0.00000'
wdata(4) = 'G 0.00000 0.00000 0.00000 X 0.50000 0.00000 0.00000'
wdata(5) = 'X 0.50000 0.00000 0.00000 M 0.50000 0.50000 0.00000 '
wdata(7) = 'end kpoint_path'
wdata(8) = 'write_hr=.false.'
wdata(9) = 'write_hr_diag = .true.'
elecselfen = .true.
phonselfen = .false.
a2f = .false.
specfun_el = .true.
specfun_ph = .false.
wmin_specfun = -4
wmax_specfun = 1
nw_specfun = 101
band_plot = .true.
asr_typ = 'simple'
lpolar = .true.
prtgkk =.false.
efermi_read = .false.
!fermi_energy = -4.9385
parallel_k = .true.
parallel_q = .false.
fsthick = 3 ! eV
eptemp = 1 ! K
degaussw = 0.1 ! eV
dvscf_dir = '../phonon/save'
filukk = './mgo.ukk'
!filqf = 'meshes/MGXM.dat'
filkf = 'meshes/MGXM.dat'
rand_q = .true.
rand_nq = 1000000
!rand_k = .true.
!rand_nk = 1000000
!nkf1 = 50
!nkf2 = 50
!nkf3 = 50
nk1 = 8
nk2 = 8
nk3 = 1
nq1 = 4
nq2 = 4
nq3 = 1
/
6 cartesian
0.000000000 0.000000000 0.000000000
0.000000000 0.250000000 0.000000000
0.000000000 -0.500000000 0.000000000
0.250000000 0.250000000 0.000000000
0.250000000 -0.500000000 0.000000000
-0.500000000 -0.500000000 0.000000000 Wannierization of bands and interpolation of phonons in this system look perfect; none of the previous problems I had encountered with the bulk appeared!
TIA for any help on this and a nice weekend!
Chris
