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Wrong VBM and CBM in mobility calculation 
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Joined: Mon Dec 26, 2016 10:49 am
Posts: 15
University: Inner Mongolian Univ
Post Wrong VBM and CBM in mobility calculation
Dear all,
I ran the mobility calculation and found the VBM and CBM in the epw2.out are not consistent with nscf.out values.
In the epw2.out I found that:

...skipping...
Fermi energy coarse grid = 0.000000 eV

===================================================================

Fermi energy is read from the input file: Ef = 4.539000 eV

===================================================================

ibndmin = 10 ebndmin = 0.040
ibndmax = 17 ebndmax = 0.628


Number of ep-matrix elements per pool : 2239488 ~= 17.09 Mb (@ 8 bytes/ DP)
Applying a scissor shift of 1.50000 eV to the conduction states

Temperature 300.000 K
Valence band maximum = 8.848697 eV
Conduction band minimum = 8.359119 eV

Warning: too many iterations in bisection
Ef = 8.359119
Mobility VB Fermi level 8.359119 eV
Valence band maximum = 8.848697 eV
Conduction band minimum = 8.359119 eV
Warning: too many iterations in bisection
Ef = 8.848697
Mobility CB Fermi level 8.848697 eV

===================================================================
Scattering rate
===================================================================
where the VBM and CBM are far larger than in the nscf.out , where they are 4.539 and 6.6407.
My in put of epw2.in is:
&inputepw
prefix = 'tc'
amass(1) = 12.01078,
!amass(2) = 32.07,
outdir = './'

iverbosity = 0

elph = .true.
kmaps = .true.
epbwrite = .false.
epbread = .false.
epwwrite = .false.
epwread = .true.
etf_mem = 1

scattering = .true.
scattering_serta = .true.
int_mob = .true.
carrier = .true.
ncarrier = 1E13


scissor = 1.5
nstemp = 1
tempsmin = 300
tempsmax = 300

restart = .true.
restart_freq = 100



nbndsub = 20
nbndskip = 0
lifc = .true.
asr_typ = 'crystal'


wannierize = .false.
fsthick = 4.0 !
eptemp = 300.00 ! K (same as PRB 76, 165108)
degaussw = 0.015 ! eV
efermi_read = .true.
fermi_energy= 4.5390
dvscf_dir = '../phonon/save'
!filkf = './inp.kpt'
!filqf = './inp.kpt'


nkf1 = 36
nkf2 = 36
nkf3 = 36

nqf1 = 36
nqf2 = 36
nqf3 = 36

nk1 = 12
nk2 = 12
nk3 = 12

nq1 = 6
nq2 = 6
nq3 = 6
/
32 cartesian
...

Thanks!

SD


Mon Jan 07, 2019 3:52 pm
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