Different strengths of electron-phonon coupling.

[AgentZero]

Dear all,

For the compound that I'm calculating, the electron-phonon coupling is computed to be 1.06. But when solving the anisotropic Eliashberg equations, the isotropic Eliashberg spectrual function a2F is also given. In this run, the electron-phonon coupling strength is 1.29 (/=1.06). So what is the difference between these two things and which lambda is more credible? The parameters are set to the same values in these two runs. Both QE-6.6 and up-to-date QE-develop have this problem. Is it related to mp_mesh_k=.true.?

Best wishes,
Miao Gao

[hlee]

Dear Miao Gao:

Could you provide your epw.in and the full output of epw.out?

Sincerely,

H. Lee

[AgentZero]

Dear H. Lee,

I provide the epw.in for electron-phonon coupling calculation, and the epw.in and epw.out for anisotropic Eliashberg calculation, respectively.
Please see the attached files.

Btw, I rerun the anisotropic calculation with mp_mesh_k=.false., the lambda=1.06, the same as that obtained in the electron-phonon coupling run. It seems to me that the problem is associated with mp_mesh_k=.true..

Best wishes,
Miao Gao

-------------epw.in for electron-phonon coupling calculation----------------------
--
&inputepw
prefix = 'XXX',
amass(1) = 24.305,
amass(2) = 12.011,
amass(3) = 1.008,
outdir = './'
dvscf_dir = '../../phonons/save'


ep_coupling = .true.
elph = .true.
a2f = .true.
delta_approx = .true.
!elinterp = .true.
!phinterp = .true.
elecselfen = .false.
phonselfen = .true.


kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
etf_mem = 0
iverbosity = 0
!tshuffle2 = .true.
!tphases = .false.
!parallel_k = .true.
!parallel_q = .false.

lifc = .true.
asr_typ = 'simple'

wannierize = .true.
num_iter = 10000
nbndsub = 24
bands_skipped = 'exclude_bands = 1:8'
dis_froz_max= 14.1697 !GM: Fermi energy 12.1697
dis_froz_min= -3.4303 !GM: Ef-15.6
proj(1) = 'f=0.375, 0.000, 0.625:s'
proj(2) = 'f=0.375, 0.000, 0.375:s'
proj(3) = 'f=0.625, 0.000, 0.375:s'
proj(4) = 'f=0.625, 0.000, 0.625:s'
proj(5) = 'f=0.375, 0.625, 0.000:s'
proj(6) = 'f=0.375, 0.375, 0.000:s'
proj(7) = 'f=0.625, 0.375, 0.000:s'
proj(8) = 'f=0.625, 0.625, 0.000:s'
proj(9) = 'f=0.000, 0.375, 0.625:s'
proj(10) = 'f=0.000, 0.375, 0.375:s'
proj(11) = 'f=0.000, 0.625, 0.375:s'
proj(12) = 'f=0.000, 0.625, 0.625:s'
proj(13) = 'f=0.500, 0.125, 0.125:s'
proj(14) = 'f=0.500, 0.875, 0.125:s'
proj(15) = 'f=0.500, 0.125, 0.875:s'
proj(16) = 'f=0.500, 0.875, 0.875:s'
proj(17) = 'f=0.125, 0.500, 0.125:s'
proj(18) = 'f=0.875, 0.500, 0.125:s'
proj(19) = 'f=0.125, 0.500, 0.875:s'
proj(20) = 'f=0.875, 0.500, 0.875:s'
proj(21) = 'f=0.125, 0.125, 0.500:s'
proj(22) = 'f=0.125, 0.875, 0.500:s'
proj(23) = 'f=0.875, 0.125, 0.500:s'
proj(24) = 'f=0.875, 0.875, 0.500:s'
wannier_plot = .true.

wdata(1) ='dis_num_iter = 10000'
wdata(2) ='bands_plot = .true.'
wdata(3) ='begin kpoint_path'
wdata(4) ='G 0.0 0.0 0.0 X 0.5 0.0 0.0'
wdata(5) ='X 0.5 0.0 0.0 M 0.5 0.5 0.0'
wdata(6) ='M 0.5 0.5 0.0 G 0.0 0.0 0.0'
wdata(7) ='G 0.0 0.0 0.0 R 0.5 0.5 0.5'
wdata(8) ='R 0.5 0.5 0.5 M 0.5 0.5 0.0'
wdata(9) ='end kpoint_path'
wdata(10) ='bands_num_points = 500'
wdata(11) ='bands_plot_format = gnuplot'
wdata(12)='dis_mix_ratio=0.1'
wdata(13) = 'conv_window = 3'
wdata(14) = 'conv_tol = 1.0D-13'

eps_acustic = 10 !GM: same as default value in QE
fsthick = 1.0
temps = 300
nqstep = 500


degaussw = 0.01
nsmear = 30
delta_smear = 0.01

degaussq = 0.5 ! meV ! GM: same as PRB 87
nqsmear = 11
delta_qsmear = 0.05


nk1 = 4 !
nk2 = 4 !
nk3 = 4 ! GM: Same in nscf calculation

nq1 = 4
nq2 = 4
nq3 = 4

nkf1 = 20 ! GM: Same as PRB 87, 024505 (2013)
nkf2 = 20
nkf3 = 20

nqf1 = 20 ! GM: Same as PRB 87, 024505 (2013)
nqf2 = 20
nqf3 = 20
/

-------------------------partial output for electon-phonon coupling calculation-------

===================================================================
Eliashberg Spectral Function in the Migdal Approximation
===================================================================

lambda : 1.0643156
lambda_tr : 1.3425016

Estimated Allen-Dynes Tc

logavg = 0.0030600 l_a2f = 1.0645851
mu = 0.10 Tc = 36.909462667434 K
mu = 0.12 Tc = 33.676250504790 K
mu = 0.14 Tc = 30.502320454746 K
mu = 0.16 Tc = 27.401171546357 K
mu = 0.18 Tc = 24.387527451629 K
mu = 0.20 Tc = 21.477307566190 K

===================================================================
Eliashberg Spectral Function in the Migdal Approximation
===================================================================

lambda : 1.0741197
lambda_tr : 1.3488106

Estimated Allen-Dynes Tc

logavg = 0.0030660 l_a2f = 1.0743886
mu = 0.10 Tc = 37.464628172507 K
mu = 0.12 Tc = 34.220868702273 K
mu = 0.14 Tc = 31.034474331554 K
mu = 0.16 Tc = 27.918744200790 K
mu = 0.18 Tc = 24.888199619739 K
mu = 0.20 Tc = 21.958562429496 K


--------------------------epw.in for anisotropic Eliashberg calculation----------------
--
&inputepw
prefix = 'XXX',
amass(1) = 24.305,
amass(2) = 12.011,
amass(3) = 1.008,
outdir ='./'
dvscf_dir ='../../phonons/save/'

ep_coupling = .true.
elph = .true.

!parameters for anisotropic Eliashberg Equations.
eliashberg = .true.
ephwrite = .true.
degaussw = 0.01 !eV
degaussq = 0.5 !meV
laniso = .true.
limag = .true.
lpade = .true.
conv_thr_iaxis = 1.0D-4
wscut = 1.0 !eV, about 10 times of omega_max for phonon
temps= 5 60
nstemp = 12
nsiter = 500
muc = 0.1
mp_mesh_k = .true.
broyden_beta = 0.7
max_memlt = 15.0

kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
etf_mem = 0
iverbosity = 2

lifc = .true.
asr_typ = 'simple'

wannierize = .true.
num_iter = 10000
nbndsub = 24
bands_skipped = 'exclude_bands = 1:8'
dis_froz_max= 14.1697 !GM: Fermi energy 12.1697
dis_froz_min= -3.4303 !GM: Ef-15.6
proj(1) = 'f=0.375, 0.000, 0.625:s'
proj(2) = 'f=0.375, 0.000, 0.375:s'
proj(3) = 'f=0.625, 0.000, 0.375:s'
proj(4) = 'f=0.625, 0.000, 0.625:s'
proj(5) = 'f=0.375, 0.625, 0.000:s'
proj(6) = 'f=0.375, 0.375, 0.000:s'
proj(7) = 'f=0.625, 0.375, 0.000:s'
proj(8) = 'f=0.625, 0.625, 0.000:s'
proj(9) = 'f=0.000, 0.375, 0.625:s'
proj(10) = 'f=0.000, 0.375, 0.375:s'
proj(11) = 'f=0.000, 0.625, 0.375:s'
proj(12) = 'f=0.000, 0.625, 0.625:s'
proj(13) = 'f=0.500, 0.125, 0.125:s'
proj(14) = 'f=0.500, 0.875, 0.125:s'
proj(15) = 'f=0.500, 0.125, 0.875:s'
proj(16) = 'f=0.500, 0.875, 0.875:s'
proj(17) = 'f=0.125, 0.500, 0.125:s'
proj(18) = 'f=0.875, 0.500, 0.125:s'
proj(19) = 'f=0.125, 0.500, 0.875:s'
proj(20) = 'f=0.875, 0.500, 0.875:s'
proj(21) = 'f=0.125, 0.125, 0.500:s'
proj(22) = 'f=0.125, 0.875, 0.500:s'
proj(23) = 'f=0.875, 0.125, 0.500:s'
proj(24) = 'f=0.875, 0.875, 0.500:s'
wannier_plot = .true.

wdata(1) ='dis_num_iter = 10000'
wdata(2) ='bands_plot = .true.'
wdata(3) ='begin kpoint_path'
wdata(4) ='G 0.0 0.0 0.0 X 0.5 0.0 0.0'
wdata(5) ='X 0.5 0.0 0.0 M 0.5 0.5 0.0'
wdata(6) ='M 0.5 0.5 0.0 G 0.0 0.0 0.0'
wdata(7) ='G 0.0 0.0 0.0 R 0.5 0.5 0.5'
wdata(8) ='R 0.5 0.5 0.5 M 0.5 0.5 0.0'
wdata(9) ='end kpoint_path'
wdata(10) ='bands_num_points = 500'
wdata(11) ='bands_plot_format = gnuplot'
wdata(12)='dis_mix_ratio=0.1'
wdata(13) = 'conv_window = 3'
wdata(14) = 'conv_tol = 1.0D-13'

eps_acustic = 10 !GM: same as default value in QE
fsthick = 1.0

nk1 = 4 !
nk2 = 4 !
nk3 = 4 ! GM: Same in nscf calculation

nq1 = 4
nq2 = 4
nq3 = 4

nkf1 = 20 ! GM: Same as PRB 87, 024505 (2013)
nkf2 = 20
nkf3 = 20

nqf1 = 20 ! GM: Same as PRB 87, 024505 (2013)
nqf2 = 20
nqf3 = 20
/


------------------------epw.out for anisotropic Eliashberg calculation----------

EPW : 1.99s CPU 8.84s WALL

EPW : 4.03s CPU 10.96s WALL

-------------------------------------------------------------------
Wannierization on 4 x 4 x 4 electronic grid
-------------------------------------------------------------------

Spin CASE ( default = unpolarized )

Initializing Wannier90


Initial Wannier projections

( 0.37500 0.00000 0.62500) : l = 0 mr = 1
( 0.37500 0.00000 0.37500) : l = 0 mr = 1
( 0.62500 0.00000 0.37500) : l = 0 mr = 1
( 0.62500 0.00000 0.62500) : l = 0 mr = 1
( 0.37500 0.62500 0.00000) : l = 0 mr = 1
( 0.37500 0.37500 0.00000) : l = 0 mr = 1
( 0.62500 0.37500 0.00000) : l = 0 mr = 1
( 0.62500 0.62500 0.00000) : l = 0 mr = 1
( 0.00000 0.37500 0.62500) : l = 0 mr = 1
( 0.00000 0.37500 0.37500) : l = 0 mr = 1
( 0.00000 0.62500 0.37500) : l = 0 mr = 1
( 0.00000 0.62500 0.62500) : l = 0 mr = 1
( 0.50000 0.12500 0.12500) : l = 0 mr = 1
( 0.50000 0.87500 0.12500) : l = 0 mr = 1
( 0.50000 0.12500 0.87500) : l = 0 mr = 1
( 0.50000 0.87500 0.87500) : l = 0 mr = 1
( 0.12500 0.50000 0.12500) : l = 0 mr = 1
( 0.87500 0.50000 0.12500) : l = 0 mr = 1
( 0.12500 0.50000 0.87500) : l = 0 mr = 1
( 0.87500 0.50000 0.87500) : l = 0 mr = 1
( 0.12500 0.12500 0.50000) : l = 0 mr = 1
( 0.12500 0.87500 0.50000) : l = 0 mr = 1
( 0.87500 0.12500 0.50000) : l = 0 mr = 1
( 0.87500 0.87500 0.50000) : l = 0 mr = 1

- Number of bands is ( 29)
- Number of total bands is ( 37)
- Number of excluded bands is ( 8)
- Number of wannier functions is ( 24)
- All guiding functions are given

Reading data about k-point neighbours

- All neighbours are found

AMN
k points = 64 in 64 pools
1 of 1 on ionode

AMN calculated

MMN
k points = 64 in 64 pools
1 of 1 on ionode
MMN calculated

Running Wannier90

Wannier Function centers (cartesian, alat) and spreads (ang):

( 0.38152 0.00000 0.66844) : 1.50203
( 0.38152 0.00000 0.33156) : 1.50203
( 0.61848 -0.00000 0.33156) : 1.50203
( 0.61848 -0.00000 0.66844) : 1.50203
( 0.33156 0.61848 -0.00000) : 1.50203
( 0.33156 0.38152 -0.00000) : 1.50203
( 0.66844 0.38152 -0.00000) : 1.50203
( 0.66844 0.61848 0.00000) : 1.50203
( 0.00000 0.33156 0.61848) : 1.50203
( -0.00000 0.33156 0.38152) : 1.50203
( -0.00000 0.66844 0.38152) : 1.50203
( -0.00000 0.66844 0.61848) : 1.50203
( 0.50000 0.11848 0.16844) : 1.50203
( 0.50000 0.88152 0.16844) : 1.50203
( 0.50000 0.11848 0.83156) : 1.50203
( 0.50000 0.88152 0.83156) : 1.50203
( 0.16844 0.50000 0.11848) : 1.50203
( 0.83156 0.50000 0.11848) : 1.50203
( 0.16844 0.50000 0.88152) : 1.50203
( 0.83156 0.50000 0.88152) : 1.50203
( 0.11848 0.16844 0.50000) : 1.50203
( 0.11848 0.83156 0.50000) : 1.50203
( 0.88152 0.16844 0.50000) : 1.50203
( 0.88152 0.83156 0.50000) : 1.50203

Writing out Wannier function cube files

nr1s = 54, nr2s = 54, nr3s = 54
write_plot: wannier_plot_supercell = 5 5 5
Wannier Function Num: 1 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 2 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 3 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 4 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 5 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 6 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 7 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 8 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 9 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 10 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 11 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 12 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 13 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 14 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 15 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 16 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 17 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 18 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 19 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 20 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 21 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 22 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 23 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 24 Maximum Im/Re Ratio = 0.000000


cube files written
-------------------------------------------------------------------
WANNIER : 17.02s CPU 20.21s WALL ( 1 calls)
-------------------------------------------------------------------

Calculating kgmap

Progress kgmap: ########################################
kmaps : 0.12s CPU 0.26s WALL ( 1 calls)
Symmetries of Bravais lattice: 48
Symmetries of crystal: 48

Reading interatomic force constants

IFC last 0.0000078
Imposed simple ASR

Finished reading ifcs



===================================================================
irreducible q point # 1
===================================================================

Symmetries of small group of q: 48
in addition sym. q -> -q+G:

Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Imposing acoustic sum rule on the dynamical matrix
Dyn mat calculated from ifcs

q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )


===================================================================
irreducible q point # 2
===================================================================

Symmetries of small group of q: 8

Number of q in the star = 6
List of q in the star:
1 0.000000000 0.000000000 0.250000000
2 0.000000000 0.250000000 0.000000000
3 0.000000000 0.000000000 -0.250000000
4 0.000000000 -0.250000000 0.000000000
5 0.250000000 0.000000000 0.000000000
6 -0.250000000 0.000000000 0.000000000
Dyn mat calculated from ifcs

q( 2 ) = ( 0.0000000 0.0000000 0.2500000 )
q( 3 ) = ( 0.0000000 0.2500000 0.0000000 )
q( 4 ) = ( 0.0000000 0.0000000 -0.2500000 )
q( 5 ) = ( 0.0000000 -0.2500000 0.0000000 )
q( 6 ) = ( 0.2500000 0.0000000 0.0000000 )
q( 7 ) = ( -0.2500000 0.0000000 0.0000000 )


===================================================================
irreducible q point # 3
===================================================================

Symmetries of small group of q: 16
in addition sym. q -> -q+G:

Number of q in the star = 3
List of q in the star:
1 0.000000000 0.000000000 -0.500000000
2 0.000000000 -0.500000000 0.000000000
3 -0.500000000 0.000000000 0.000000000
Dyn mat calculated from ifcs

q( 8 ) = ( 0.0000000 0.0000000 -0.5000000 )
q( 9 ) = ( 0.0000000 -0.5000000 0.0000000 )
q( 10 ) = ( -0.5000000 0.0000000 0.0000000 )


===================================================================
irreducible q point # 4
===================================================================

Symmetries of small group of q: 4

Number of q in the star = 12
List of q in the star:
1 0.000000000 0.250000000 0.250000000
2 0.250000000 0.000000000 0.250000000
3 -0.250000000 0.000000000 0.250000000
4 0.000000000 -0.250000000 0.250000000
5 0.250000000 0.000000000 -0.250000000
6 0.000000000 -0.250000000 -0.250000000
7 0.000000000 0.250000000 -0.250000000
8 -0.250000000 0.000000000 -0.250000000
9 0.250000000 0.250000000 0.000000000
10 -0.250000000 0.250000000 0.000000000
11 0.250000000 -0.250000000 0.000000000
12 -0.250000000 -0.250000000 0.000000000
Dyn mat calculated from ifcs

q( 11 ) = ( 0.0000000 0.2500000 0.2500000 )
q( 12 ) = ( 0.2500000 0.0000000 0.2500000 )
q( 13 ) = ( -0.2500000 0.0000000 0.2500000 )
q( 14 ) = ( 0.0000000 -0.2500000 0.2500000 )
q( 15 ) = ( 0.2500000 0.0000000 -0.2500000 )
q( 16 ) = ( 0.0000000 -0.2500000 -0.2500000 )
q( 17 ) = ( 0.0000000 0.2500000 -0.2500000 )
q( 18 ) = ( -0.2500000 0.0000000 -0.2500000 )
q( 19 ) = ( 0.2500000 0.2500000 0.0000000 )
q( 20 ) = ( -0.2500000 0.2500000 0.0000000 )
q( 21 ) = ( 0.2500000 -0.2500000 0.0000000 )
q( 22 ) = ( -0.2500000 -0.2500000 0.0000000 )


===================================================================
irreducible q point # 5
===================================================================

Symmetries of small group of q: 4

Number of q in the star = 12
List of q in the star:
1 0.000000000 0.250000000 -0.500000000
2 0.250000000 0.000000000 -0.500000000
3 -0.250000000 0.000000000 -0.500000000
4 0.000000000 -0.250000000 -0.500000000
5 0.000000000 -0.500000000 0.250000000
6 0.250000000 -0.500000000 0.000000000
7 -0.250000000 -0.500000000 0.000000000
8 -0.500000000 0.250000000 0.000000000
9 -0.500000000 0.000000000 -0.250000000
10 0.500000000 0.000000000 0.250000000
11 -0.500000000 -0.250000000 0.000000000
12 0.000000000 -0.500000000 -0.250000000
Dyn mat calculated from ifcs

q( 23 ) = ( 0.0000000 0.2500000 -0.5000000 )
q( 24 ) = ( 0.2500000 0.0000000 -0.5000000 )
q( 25 ) = ( -0.2500000 0.0000000 -0.5000000 )
q( 26 ) = ( 0.0000000 -0.2500000 -0.5000000 )
q( 27 ) = ( 0.0000000 -0.5000000 0.2500000 )
q( 28 ) = ( 0.2500000 -0.5000000 0.0000000 )
q( 29 ) = ( -0.2500000 -0.5000000 0.0000000 )
q( 30 ) = ( -0.5000000 0.2500000 0.0000000 )
q( 31 ) = ( -0.5000000 0.0000000 -0.2500000 )
q( 32 ) = ( 0.5000000 0.0000000 0.2500000 )
q( 33 ) = ( -0.5000000 -0.2500000 0.0000000 )
q( 34 ) = ( 0.0000000 -0.5000000 -0.2500000 )


===================================================================
irreducible q point # 6
===================================================================

Symmetries of small group of q: 16
in addition sym. q -> -q+G:

Number of q in the star = 3
List of q in the star:
1 0.000000000 -0.500000000 -0.500000000
2 -0.500000000 -0.500000000 0.000000000
3 -0.500000000 0.000000000 0.500000000
Dyn mat calculated from ifcs

q( 35 ) = ( 0.0000000 -0.5000000 -0.5000000 )
q( 36 ) = ( -0.5000000 -0.5000000 0.0000000 )
q( 37 ) = ( -0.5000000 0.0000000 0.5000000 )


===================================================================
irreducible q point # 7
===================================================================

Symmetries of small group of q: 6

Number of q in the star = 8
List of q in the star:
1 0.250000000 0.250000000 0.250000000
2 -0.250000000 -0.250000000 -0.250000000
3 -0.250000000 0.250000000 0.250000000
4 0.250000000 0.250000000 -0.250000000
5 0.250000000 -0.250000000 0.250000000
6 0.250000000 -0.250000000 -0.250000000
7 -0.250000000 -0.250000000 0.250000000
8 -0.250000000 0.250000000 -0.250000000
Dyn mat calculated from ifcs

q( 38 ) = ( 0.2500000 0.2500000 0.2500000 )
q( 39 ) = ( -0.2500000 -0.2500000 -0.2500000 )
q( 40 ) = ( -0.2500000 0.2500000 0.2500000 )
q( 41 ) = ( 0.2500000 0.2500000 -0.2500000 )
q( 42 ) = ( 0.2500000 -0.2500000 0.2500000 )
q( 43 ) = ( 0.2500000 -0.2500000 -0.2500000 )
q( 44 ) = ( -0.2500000 -0.2500000 0.2500000 )
q( 45 ) = ( -0.2500000 0.2500000 -0.2500000 )


===================================================================
irreducible q point # 8
===================================================================

Symmetries of small group of q: 4

Number of q in the star = 12
List of q in the star:
1 0.250000000 0.250000000 -0.500000000
2 -0.500000000 0.250000000 0.250000000
3 0.250000000 -0.500000000 0.250000000
4 -0.250000000 -0.250000000 0.500000000
5 -0.250000000 0.250000000 -0.500000000
6 -0.250000000 -0.500000000 0.250000000
7 0.250000000 -0.500000000 -0.250000000
8 0.250000000 -0.250000000 -0.500000000
9 -0.250000000 0.500000000 -0.250000000
10 -0.500000000 -0.250000000 -0.250000000
11 0.500000000 -0.250000000 0.250000000
12 0.500000000 0.250000000 -0.250000000
Dyn mat calculated from ifcs

q( 46 ) = ( 0.2500000 0.2500000 -0.5000000 )
q( 47 ) = ( -0.5000000 0.2500000 0.2500000 )
q( 48 ) = ( 0.2500000 -0.5000000 0.2500000 )
q( 49 ) = ( -0.2500000 -0.2500000 0.5000000 )
q( 50 ) = ( -0.2500000 0.2500000 -0.5000000 )
q( 51 ) = ( -0.2500000 -0.5000000 0.2500000 )
q( 52 ) = ( 0.2500000 -0.5000000 -0.2500000 )
q( 53 ) = ( 0.2500000 -0.2500000 -0.5000000 )
q( 54 ) = ( -0.2500000 0.5000000 -0.2500000 )
q( 55 ) = ( -0.5000000 -0.2500000 -0.2500000 )
q( 56 ) = ( 0.5000000 -0.2500000 0.2500000 )
q( 57 ) = ( 0.5000000 0.2500000 -0.2500000 )


===================================================================
irreducible q point # 9
===================================================================

Symmetries of small group of q: 8

Number of q in the star = 6
List of q in the star:
1 0.250000000 -0.500000000 -0.500000000
2 -0.250000000 -0.500000000 -0.500000000
3 -0.500000000 0.250000000 0.500000000
4 0.500000000 -0.500000000 -0.250000000
5 0.500000000 0.500000000 0.250000000
6 -0.500000000 -0.250000000 0.500000000
Dyn mat calculated from ifcs

q( 58 ) = ( 0.2500000 -0.5000000 -0.5000000 )
q( 59 ) = ( -0.2500000 -0.5000000 -0.5000000 )
q( 60 ) = ( -0.5000000 0.2500000 0.5000000 )
q( 61 ) = ( 0.5000000 -0.5000000 -0.2500000 )
q( 62 ) = ( 0.5000000 0.5000000 0.2500000 )
q( 63 ) = ( -0.5000000 -0.2500000 0.5000000 )


===================================================================
irreducible q point # 10
===================================================================

Symmetries of small group of q: 48
in addition sym. q -> -q+G:

Number of q in the star = 1
List of q in the star:
1 -0.500000000 -0.500000000 -0.500000000
Dyn mat calculated from ifcs

q( 64 ) = ( -0.5000000 -0.5000000 -0.5000000 )

Writing epmatq on .epb files


The .epb files have been correctly written


Band disentanglement is used: nbndsub = 24
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 125
Number of WS vectors for phonons 125
Number of WS vectors for electron-phonon 125
Maximum number of cores for efficient parallelization 5250
Results may improve by using use_ws == .TRUE.

Velocity matrix elements calculated


Bloch2wane: 1 / 64
Bloch2wane: 2 / 64
Bloch2wane: 3 / 64
Bloch2wane: 4 / 64
Bloch2wane: 5 / 64
Bloch2wane: 6 / 64
Bloch2wane: 7 / 64
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Bloch2wane: 63 / 64
Bloch2wane: 64 / 64


Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file

===================================================================
Memory usage: VmHWM = 8956Mb
VmPeak = 9439Mb
===================================================================

Using uniform q-mesh: 20 20 20
Size of q point mesh for interpolation: 8000
Using uniform MP k-mesh: 20 20 20
Size of k point mesh for interpolation: 572
Max number of k points per pool: 10

Fermi energy coarse grid = 11.961307 eV

Skipping the first 8 bands:

The Fermi level will be determined with 46.00000 electrons

Fermi energy is calculated from the fine k-mesh: Ef = 12.176556 eV

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

ibndmin = 21 ebndmin = 11.183 eV
ibndmax = 24 ebndmax = 13.173 eV


Number of ep-matrix elements per pool : 3360 ~= 26.25 Kb (@ 8 bytes/ DP)
Number selected, total 100 100
Number selected, total 200 200
Number selected, total 300 300
Number selected, total 400 400
Number selected, total 500 500
Number selected, total 600 600
Number selected, total 700 700
Number selected, total 800 800
Number selected, total 900 900
Number selected, total 1000 1000
Number selected, total 1100 1100
Number selected, total 1200 1200
Number selected, total 1300 1300
Number selected, total 1400 1400
Number selected, total 1500 1500
Number selected, total 1600 1600
Number selected, total 1700 1700
Number selected, total 1800 1800
Number selected, total 1900 1900
Number selected, total 2000 2000
Number selected, total 2100 2100
Number selected, total 2200 2200
Number selected, total 2300 2300
Number selected, total 2400 2400
Number selected, total 2500 2500
Number selected, total 2600 2600
Number selected, total 2700 2700
Number selected, total 2800 2800
Number selected, total 2900 2900
Number selected, total 3000 3000
Number selected, total 3100 3100
Number selected, total 3200 3200
Number selected, total 3300 3300
Number selected, total 3400 3400
Number selected, total 3500 3500
Number selected, total 3600 3600
Number selected, total 3700 3700
Number selected, total 3800 3800
Number selected, total 3900 3900
Number selected, total 4000 4000
Number selected, total 4100 4100
Number selected, total 4200 4200
Number selected, total 4300 4300
Number selected, total 4400 4400
Number selected, total 4500 4500
Number selected, total 4600 4600
Number selected, total 4700 4700
Number selected, total 4800 4800
Number selected, total 4900 4900
Number selected, total 5000 5000
Number selected, total 5100 5100
Number selected, total 5200 5200
Number selected, total 5300 5300
Number selected, total 5400 5400
Number selected, total 5500 5500
Number selected, total 5600 5600
Number selected, total 5700 5700
Number selected, total 5800 5800
Number selected, total 5900 5900
Number selected, total 6000 6000
Number selected, total 6100 6100
Number selected, total 6200 6200
Number selected, total 6300 6300
Number selected, total 6400 6400
Number selected, total 6500 6500
Number selected, total 6600 6600
Number selected, total 6700 6700
Number selected, total 6800 6800
Number selected, total 6900 6900
Number selected, total 7000 7000
Number selected, total 7100 7100
Number selected, total 7200 7200
Number selected, total 7300 7300
Number selected, total 7400 7400
Number selected, total 7500 7500
Number selected, total 7600 7600
Number selected, total 7700 7700
Number selected, total 7800 7800
Number selected, total 7900 7900
Number selected, total 8000 8000
We only need to compute 8000 q-points


Nr. of irreducible k-points on the uniform grid: 286


Finish mapping k+sign*q onto the fine irreducibe k-mesh and writing .ikmap file


Nr irreducible k-points within the Fermi shell = 242 out of 286

Progression iq (fine) = 100/ 8000
Progression iq (fine) = 200/ 8000
Progression iq (fine) = 300/ 8000
Progression iq (fine) = 400/ 8000
Progression iq (fine) = 500/ 8000
Progression iq (fine) = 600/ 8000
Progression iq (fine) = 700/ 8000
Progression iq (fine) = 800/ 8000
Progression iq (fine) = 900/ 8000
Progression iq (fine) = 1000/ 8000
Progression iq (fine) = 1100/ 8000
Progression iq (fine) = 1200/ 8000
Progression iq (fine) = 1300/ 8000
Progression iq (fine) = 1400/ 8000
Progression iq (fine) = 1500/ 8000
Progression iq (fine) = 1600/ 8000
Progression iq (fine) = 1700/ 8000
Progression iq (fine) = 1800/ 8000
Progression iq (fine) = 1900/ 8000
Progression iq (fine) = 2000/ 8000
Progression iq (fine) = 2100/ 8000
Progression iq (fine) = 2200/ 8000
Progression iq (fine) = 2300/ 8000
Progression iq (fine) = 2400/ 8000
Progression iq (fine) = 2500/ 8000
Progression iq (fine) = 2600/ 8000
Progression iq (fine) = 2700/ 8000
Progression iq (fine) = 2800/ 8000
Progression iq (fine) = 2900/ 8000
Progression iq (fine) = 3000/ 8000
Progression iq (fine) = 3100/ 8000
Progression iq (fine) = 3200/ 8000
Progression iq (fine) = 3300/ 8000
Progression iq (fine) = 3400/ 8000
Progression iq (fine) = 3500/ 8000
Progression iq (fine) = 3600/ 8000
Progression iq (fine) = 3700/ 8000
Progression iq (fine) = 3800/ 8000
Progression iq (fine) = 3900/ 8000
Progression iq (fine) = 4000/ 8000
Progression iq (fine) = 4100/ 8000
Progression iq (fine) = 4200/ 8000
Progression iq (fine) = 4300/ 8000
Progression iq (fine) = 4400/ 8000
Progression iq (fine) = 4500/ 8000
Progression iq (fine) = 4600/ 8000
Progression iq (fine) = 4700/ 8000
Progression iq (fine) = 4800/ 8000
Progression iq (fine) = 4900/ 8000
Progression iq (fine) = 5000/ 8000
Progression iq (fine) = 5100/ 8000
Progression iq (fine) = 5200/ 8000
Progression iq (fine) = 5300/ 8000
Progression iq (fine) = 5400/ 8000
Progression iq (fine) = 5500/ 8000
Progression iq (fine) = 5600/ 8000
Progression iq (fine) = 5700/ 8000
Progression iq (fine) = 5800/ 8000
Progression iq (fine) = 5900/ 8000
Progression iq (fine) = 6000/ 8000
Progression iq (fine) = 6100/ 8000
Progression iq (fine) = 6200/ 8000
Progression iq (fine) = 6300/ 8000
Progression iq (fine) = 6400/ 8000
Progression iq (fine) = 6500/ 8000
Progression iq (fine) = 6600/ 8000
Progression iq (fine) = 6700/ 8000
Progression iq (fine) = 6800/ 8000
Progression iq (fine) = 6900/ 8000
Progression iq (fine) = 7000/ 8000
Progression iq (fine) = 7100/ 8000
Progression iq (fine) = 7200/ 8000
Progression iq (fine) = 7300/ 8000
Progression iq (fine) = 7400/ 8000
Progression iq (fine) = 7500/ 8000
Progression iq (fine) = 7600/ 8000
Progression iq (fine) = 7700/ 8000
Progression iq (fine) = 7800/ 8000
Progression iq (fine) = 7900/ 8000
Progression iq (fine) = 8000/ 8000
Fermi level (eV) = 0.121765557599587D+02
DOS(states/spin/eV/Unit Cell) = 0.160439260339005D+01
Electron smearing (eV) = 0.100000000000000D-01
Fermi window (eV) = 0.100000000000000D+01

Finish writing .ephmat files

===================================================================
Memory usage: VmHWM = 8956Mb
VmPeak = 9439Mb
===================================================================


===================================================================
Solve anisotropic Eliashberg equations
===================================================================


Finish reading freq file

Fermi level (eV) = 1.2176555760E+01
DOS(states/spin/eV/Unit Cell) = 1.6043926034E+00
Electron smearing (eV) = 1.0000000000E-02
Fermi window (eV) = 1.0000000000E+00
Nr irreducible k-points within the Fermi shell = 242 out of 286

4 bands within the Fermi window


Finish reading egnv file


Max nr of q-points = 7102


Finish reading ikmap files


Start reading .ephmat files


Finish reading .ephmat files

Electron-phonon coupling strength = 1.2896174

Estimated Allen-Dynes Tc = 48.321863 K for muc = 0.10000

Estimated w_log in Allen-Dynes Tc = 42.721120 meV

Estimated BCS superconducting gap = 7.328739 meV


WARNING WARNING WARNING

The code may crash since tempsmax = 60.000 K is larger than Allen-Dynes Tc = 48.322 K

temp( 1) = 5.00000 K

Solve anisotropic Eliashberg equations on imaginary-axis

Total number of frequency points nsiw( 1) = 369
Cutoff frequency wscut = 1.0003


Size of allocated memory per pool: ~= 2.6740 Gb
iter ethr znormi deltai [meV]
1 3.196319E+00 2.199641E+00 9.399060E+00
2 6.143664E-02 2.183781E+00 1.010767E+01
3 4.058946E-02 2.168380E+00 1.077203E+01
4 2.854847E-02 2.160206E+00 1.115030E+01
5 5.688481E-02 2.149580E+00 1.173697E+01
6 4.245323E-02 2.158064E+00 1.130647E+01
7 1.686984E-02 2.153797E+00 1.147931E+01
8 3.479710E-03 2.153334E+00 1.151213E+01
9 2.497469E-04 2.153226E+00 1.151338E+01
10 9.590530E-04 2.153073E+00 1.152285E+01
11 3.060948E-03 2.152568E+00 1.155320E+01
12 9.498988E-04 2.152383E+00 1.156238E+01
13 3.298992E-03 2.151795E+00 1.159417E+01
14 1.624524E-03 2.151527E+00 1.161034E+01
15 1.691527E-03 2.151217E+00 1.162722E+01
16 5.340448E-04 2.151101E+00 1.163248E+01
17 2.812980E-04 2.151158E+00 1.162987E+01
18 2.966312E-04 2.151216E+00 1.162697E+01
19 1.859131E-04 2.151170E+00 1.162868E+01
20 6.546549E-04 2.151026E+00 1.163506E+01
21 2.719067E-04 2.150985E+00 1.163776E+01
22 1.147005E-04 2.151001E+00 1.163660E+01
23 4.776992E-05 2.150985E+00 1.163707E+01
Convergence was reached in nsiter = 23

iaxis_imag : 11130.84s CPU 11237.19s WALL ( 1 calls)


Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis
Cutoff frequency wscut = 1.0000

pade Re[znorm] Re[delta] [meV]
332 2.097588E+00 1.128081E+01

Convergence was reached for N = 332 Pade approximants

raxis_pade : 4.88s CPU 7.18s WALL ( 1 calls)

itemp = 1 total cpu time : 11244.38 secs


temp( 2) = 10.00000 K
......

[hlee]

Dear Miao Gao:

I agree with you in that the difference you obtained is due to the use of reduced grid (mp_mesh_k=.true.).

As you know, since you use the delta approximation (delta_approx = .true.) in your electron-phonon coupling calculation, lambda which is calculated from lambda_all calculated in the subroutine of selfen_phon_q is close to the Electron-phonon coupling strength calculated in the subroutine of estimate_tc_gap.

The former employs the full grid while the latter can employ the irreducible grid when mp_mesk_k=.true.

So, if the degree of symmetry breaking is not small after the construction of Wannier functions, you can see the difference in the results between mp_mesk_k=.true. and .false.

There was an issue with mp_mesk_k (viewtopic.php?f=3&t=1319), but since your system has 48 symmetry elements, it is not the case; it is likely that the difference you obtained originates from the use of mp_mesk_k=.true.

You didn't include the full output for the electron-phonon coupling calculation, but maybe the electronic structures, for instance, the Fermi energy, etc., for this calculation might be different from those (Ef = 12.176556 eV) for the anisotropic Eliashberg calculation (mp_mesh_k=.true.).

Sincerely,

H. Lee

[AgentZero]

Dear H. Lee,

Here is the output of electron-phonon coupling calculation. Since this file is huge (about 1.9G), I only include the beginning part.
Indeed, as you noticed, there is a tiny difference between the Fermi levels determined in these two runs. The one in electron-phonon coupling calculation is 12.178768 eV, the one in anisotropic calculation is 12.176555 eV. In principle, such tiny difference does not affect the result. Howover, I find that the DOS in these two runs has larger difference. For example, DOS=1.285677 in electron-phonon coupling calculation, but =1.60439 in anisotropic calculation. This means these may exists flat bands around the Fermi level. For this situation, which value of lambda should be trusted? Is there a criterion to distinguish these two results? For example, calculating the DOS directly with QE, and then determine which value of DOS is reasonable.

Best wishes,
Miao Gao

------------------output of electron-phonon coupling----------------------

EPW : 3.59s CPU 8.38s WALL

EPW : 5.49s CPU 10.33s WALL

-------------------------------------------------------------------
Wannierization on 4 x 4 x 4 electronic grid
-------------------------------------------------------------------

Spin CASE ( default = unpolarized )

Initializing Wannier90


Initial Wannier projections

( 0.37500 0.00000 0.62500) : l = 0 mr = 1
( 0.37500 0.00000 0.37500) : l = 0 mr = 1
( 0.62500 0.00000 0.37500) : l = 0 mr = 1
( 0.62500 0.00000 0.62500) : l = 0 mr = 1
( 0.37500 0.62500 0.00000) : l = 0 mr = 1
( 0.37500 0.37500 0.00000) : l = 0 mr = 1
( 0.62500 0.37500 0.00000) : l = 0 mr = 1
( 0.62500 0.62500 0.00000) : l = 0 mr = 1
( 0.00000 0.37500 0.62500) : l = 0 mr = 1
( 0.00000 0.37500 0.37500) : l = 0 mr = 1
( 0.00000 0.62500 0.37500) : l = 0 mr = 1
( 0.00000 0.62500 0.62500) : l = 0 mr = 1
( 0.50000 0.12500 0.12500) : l = 0 mr = 1
( 0.50000 0.87500 0.12500) : l = 0 mr = 1
( 0.50000 0.12500 0.87500) : l = 0 mr = 1
( 0.50000 0.87500 0.87500) : l = 0 mr = 1
( 0.12500 0.50000 0.12500) : l = 0 mr = 1
( 0.87500 0.50000 0.12500) : l = 0 mr = 1
( 0.12500 0.50000 0.87500) : l = 0 mr = 1
( 0.87500 0.50000 0.87500) : l = 0 mr = 1
( 0.12500 0.12500 0.50000) : l = 0 mr = 1
( 0.12500 0.87500 0.50000) : l = 0 mr = 1
( 0.87500 0.12500 0.50000) : l = 0 mr = 1
( 0.87500 0.87500 0.50000) : l = 0 mr = 1

- Number of bands is ( 29)
- Number of total bands is ( 37)
- Number of excluded bands is ( 8)
- Number of wannier functions is ( 24)
- All guiding functions are given

Reading data about k-point neighbours

- All neighbours are found

AMN
k points = 64 in 64 pools
1 of 1 on ionode

AMN calculated

MMN
k points = 64 in 64 pools
1 of 1 on ionode
MMN calculated

Running Wannier90

Wannier Function centers (cartesian, alat) and spreads (ang):

( 0.38152 0.00000 0.66844) : 1.50203
( 0.38152 0.00000 0.33156) : 1.50203
( 0.61848 -0.00000 0.33156) : 1.50203
( 0.61848 -0.00000 0.66844) : 1.50203
( 0.33156 0.61848 -0.00000) : 1.50203
( 0.33156 0.38152 -0.00000) : 1.50203
( 0.66844 0.38152 -0.00000) : 1.50203
( 0.66844 0.61848 0.00000) : 1.50203
( 0.00000 0.33156 0.61848) : 1.50203
( -0.00000 0.33156 0.38152) : 1.50203
( -0.00000 0.66844 0.38152) : 1.50203
( -0.00000 0.66844 0.61848) : 1.50203
( 0.50000 0.11848 0.16844) : 1.50203
( 0.50000 0.88152 0.16844) : 1.50203
( 0.50000 0.11848 0.83156) : 1.50203
( 0.50000 0.88152 0.83156) : 1.50203
( 0.16844 0.50000 0.11848) : 1.50203
( 0.83156 0.50000 0.11848) : 1.50203
( 0.16844 0.50000 0.88152) : 1.50203
( 0.83156 0.50000 0.88152) : 1.50203
( 0.11848 0.16844 0.50000) : 1.50203
( 0.11848 0.83156 0.50000) : 1.50203
( 0.88152 0.16844 0.50000) : 1.50203
( 0.88152 0.83156 0.50000) : 1.50203

Writing out Wannier function cube files

nr1s = 54, nr2s = 54, nr3s = 54
write_plot: wannier_plot_supercell = 5 5 5
Wannier Function Num: 1 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 2 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 3 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 4 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 5 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 6 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 7 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 8 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 9 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 10 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 11 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 12 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 13 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 14 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 15 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 16 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 17 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 18 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 19 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 20 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 21 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 22 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 23 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 24 Maximum Im/Re Ratio = 0.000000


cube files written
-------------------------------------------------------------------
WANNIER : 68.39s CPU 71.79s WALL ( 1 calls)
-------------------------------------------------------------------

Calculating kgmap

Progress kgmap: ########################################
kmaps : 0.13s CPU 0.27s WALL ( 1 calls)
Symmetries of Bravais lattice: 48
Symmetries of crystal: 48

Reading interatomic force constants

IFC last 0.0000078
Imposed simple ASR

Finished reading ifcs



===================================================================
irreducible q point # 1
===================================================================

Symmetries of small group of q: 48
in addition sym. q -> -q+G:

Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Imposing acoustic sum rule on the dynamical matrix
Dyn mat calculated from ifcs

q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )


===================================================================
irreducible q point # 2
===================================================================

Symmetries of small group of q: 8

Number of q in the star = 6
List of q in the star:
1 0.000000000 0.000000000 0.250000000
2 0.000000000 0.250000000 0.000000000
3 0.000000000 0.000000000 -0.250000000
4 0.000000000 -0.250000000 0.000000000
5 0.250000000 0.000000000 0.000000000
6 -0.250000000 0.000000000 0.000000000
Dyn mat calculated from ifcs

q( 2 ) = ( 0.0000000 0.0000000 0.2500000 )
q( 3 ) = ( 0.0000000 0.2500000 0.0000000 )
q( 4 ) = ( 0.0000000 0.0000000 -0.2500000 )
q( 5 ) = ( 0.0000000 -0.2500000 0.0000000 )
q( 6 ) = ( 0.2500000 0.0000000 0.0000000 )
q( 7 ) = ( -0.2500000 0.0000000 0.0000000 )


===================================================================
irreducible q point # 3
===================================================================

Symmetries of small group of q: 16
in addition sym. q -> -q+G:

Number of q in the star = 3
List of q in the star:
1 0.000000000 0.000000000 -0.500000000
2 0.000000000 -0.500000000 0.000000000
3 -0.500000000 0.000000000 0.000000000
Dyn mat calculated from ifcs

q( 8 ) = ( 0.0000000 0.0000000 -0.5000000 )
q( 9 ) = ( 0.0000000 -0.5000000 0.0000000 )
q( 10 ) = ( -0.5000000 0.0000000 0.0000000 )


===================================================================
irreducible q point # 4
===================================================================

Symmetries of small group of q: 4

Number of q in the star = 12
List of q in the star:
1 0.000000000 0.250000000 0.250000000
2 0.250000000 0.000000000 0.250000000
3 -0.250000000 0.000000000 0.250000000
4 0.000000000 -0.250000000 0.250000000
5 0.250000000 0.000000000 -0.250000000
6 0.000000000 -0.250000000 -0.250000000
7 0.000000000 0.250000000 -0.250000000
8 -0.250000000 0.000000000 -0.250000000
9 0.250000000 0.250000000 0.000000000
10 -0.250000000 0.250000000 0.000000000
11 0.250000000 -0.250000000 0.000000000
12 -0.250000000 -0.250000000 0.000000000
Dyn mat calculated from ifcs

q( 11 ) = ( 0.0000000 0.2500000 0.2500000 )
q( 12 ) = ( 0.2500000 0.0000000 0.2500000 )
q( 13 ) = ( -0.2500000 0.0000000 0.2500000 )
q( 14 ) = ( 0.0000000 -0.2500000 0.2500000 )
q( 15 ) = ( 0.2500000 0.0000000 -0.2500000 )
q( 16 ) = ( 0.0000000 -0.2500000 -0.2500000 )
q( 17 ) = ( 0.0000000 0.2500000 -0.2500000 )
q( 18 ) = ( -0.2500000 0.0000000 -0.2500000 )
q( 19 ) = ( 0.2500000 0.2500000 0.0000000 )
q( 20 ) = ( -0.2500000 0.2500000 0.0000000 )
q( 21 ) = ( 0.2500000 -0.2500000 0.0000000 )
q( 22 ) = ( -0.2500000 -0.2500000 0.0000000 )


===================================================================
irreducible q point # 5
===================================================================

Symmetries of small group of q: 4

Number of q in the star = 12
List of q in the star:
1 0.000000000 0.250000000 -0.500000000
2 0.250000000 0.000000000 -0.500000000
3 -0.250000000 0.000000000 -0.500000000
4 0.000000000 -0.250000000 -0.500000000
5 0.000000000 -0.500000000 0.250000000
6 0.250000000 -0.500000000 0.000000000
7 -0.250000000 -0.500000000 0.000000000
8 -0.500000000 0.250000000 0.000000000
9 -0.500000000 0.000000000 -0.250000000
10 0.500000000 0.000000000 0.250000000
11 -0.500000000 -0.250000000 0.000000000
12 0.000000000 -0.500000000 -0.250000000
Dyn mat calculated from ifcs

q( 23 ) = ( 0.0000000 0.2500000 -0.5000000 )
q( 24 ) = ( 0.2500000 0.0000000 -0.5000000 )
q( 25 ) = ( -0.2500000 0.0000000 -0.5000000 )
q( 26 ) = ( 0.0000000 -0.2500000 -0.5000000 )
q( 27 ) = ( 0.0000000 -0.5000000 0.2500000 )
q( 28 ) = ( 0.2500000 -0.5000000 0.0000000 )
q( 29 ) = ( -0.2500000 -0.5000000 0.0000000 )
q( 30 ) = ( -0.5000000 0.2500000 0.0000000 )
q( 31 ) = ( -0.5000000 0.0000000 -0.2500000 )
q( 32 ) = ( 0.5000000 0.0000000 0.2500000 )
q( 33 ) = ( -0.5000000 -0.2500000 0.0000000 )
q( 34 ) = ( 0.0000000 -0.5000000 -0.2500000 )


===================================================================
irreducible q point # 6
===================================================================

Symmetries of small group of q: 16
in addition sym. q -> -q+G:

Number of q in the star = 3
List of q in the star:
1 0.000000000 -0.500000000 -0.500000000
2 -0.500000000 -0.500000000 0.000000000
3 -0.500000000 0.000000000 0.500000000
Dyn mat calculated from ifcs

q( 35 ) = ( 0.0000000 -0.5000000 -0.5000000 )
q( 36 ) = ( -0.5000000 -0.5000000 0.0000000 )
q( 37 ) = ( -0.5000000 0.0000000 0.5000000 )


===================================================================
irreducible q point # 7
===================================================================

Symmetries of small group of q: 6

Number of q in the star = 8
List of q in the star:
1 0.250000000 0.250000000 0.250000000
2 -0.250000000 -0.250000000 -0.250000000
3 -0.250000000 0.250000000 0.250000000
4 0.250000000 0.250000000 -0.250000000
5 0.250000000 -0.250000000 0.250000000
6 0.250000000 -0.250000000 -0.250000000
7 -0.250000000 -0.250000000 0.250000000
8 -0.250000000 0.250000000 -0.250000000
Dyn mat calculated from ifcs

q( 38 ) = ( 0.2500000 0.2500000 0.2500000 )
q( 39 ) = ( -0.2500000 -0.2500000 -0.2500000 )
q( 40 ) = ( -0.2500000 0.2500000 0.2500000 )
q( 41 ) = ( 0.2500000 0.2500000 -0.2500000 )
q( 42 ) = ( 0.2500000 -0.2500000 0.2500000 )
q( 43 ) = ( 0.2500000 -0.2500000 -0.2500000 )
q( 44 ) = ( -0.2500000 -0.2500000 0.2500000 )
q( 45 ) = ( -0.2500000 0.2500000 -0.2500000 )


===================================================================
irreducible q point # 8
===================================================================

Symmetries of small group of q: 4

Number of q in the star = 12
List of q in the star:
1 0.250000000 0.250000000 -0.500000000
2 -0.500000000 0.250000000 0.250000000
3 0.250000000 -0.500000000 0.250000000
4 -0.250000000 -0.250000000 0.500000000
5 -0.250000000 0.250000000 -0.500000000
6 -0.250000000 -0.500000000 0.250000000
7 0.250000000 -0.500000000 -0.250000000
8 0.250000000 -0.250000000 -0.500000000
9 -0.250000000 0.500000000 -0.250000000
10 -0.500000000 -0.250000000 -0.250000000
11 0.500000000 -0.250000000 0.250000000
12 0.500000000 0.250000000 -0.250000000
Dyn mat calculated from ifcs

q( 46 ) = ( 0.2500000 0.2500000 -0.5000000 )
q( 47 ) = ( -0.5000000 0.2500000 0.2500000 )
q( 48 ) = ( 0.2500000 -0.5000000 0.2500000 )
q( 49 ) = ( -0.2500000 -0.2500000 0.5000000 )
q( 50 ) = ( -0.2500000 0.2500000 -0.5000000 )
q( 51 ) = ( -0.2500000 -0.5000000 0.2500000 )
q( 52 ) = ( 0.2500000 -0.5000000 -0.2500000 )
q( 53 ) = ( 0.2500000 -0.2500000 -0.5000000 )
q( 54 ) = ( -0.2500000 0.5000000 -0.2500000 )
q( 55 ) = ( -0.5000000 -0.2500000 -0.2500000 )
q( 56 ) = ( 0.5000000 -0.2500000 0.2500000 )
q( 57 ) = ( 0.5000000 0.2500000 -0.2500000 )


===================================================================
irreducible q point # 9
===================================================================

Symmetries of small group of q: 8

Number of q in the star = 6
List of q in the star:
1 0.250000000 -0.500000000 -0.500000000
2 -0.250000000 -0.500000000 -0.500000000
3 -0.500000000 0.250000000 0.500000000
4 0.500000000 -0.500000000 -0.250000000
5 0.500000000 0.500000000 0.250000000
6 -0.500000000 -0.250000000 0.500000000
Dyn mat calculated from ifcs

q( 58 ) = ( 0.2500000 -0.5000000 -0.5000000 )
q( 59 ) = ( -0.2500000 -0.5000000 -0.5000000 )
q( 60 ) = ( -0.5000000 0.2500000 0.5000000 )
q( 61 ) = ( 0.5000000 -0.5000000 -0.2500000 )
q( 62 ) = ( 0.5000000 0.5000000 0.2500000 )
q( 63 ) = ( -0.5000000 -0.2500000 0.5000000 )


===================================================================
irreducible q point # 10
===================================================================

Symmetries of small group of q: 48
in addition sym. q -> -q+G:

Number of q in the star = 1
List of q in the star:
1 -0.500000000 -0.500000000 -0.500000000
Dyn mat calculated from ifcs

q( 64 ) = ( -0.5000000 -0.5000000 -0.5000000 )

Writing epmatq on .epb files


The .epb files have been correctly written


Band disentanglement is used: nbndsub = 24
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 125
Number of WS vectors for phonons 125
Number of WS vectors for electron-phonon 125
Maximum number of cores for efficient parallelization 5250
Results may improve by using use_ws == .TRUE.

Velocity matrix elements calculated


Bloch2wane: 1 / 64
Bloch2wane: 2 / 64
Bloch2wane: 3 / 64
Bloch2wane: 4 / 64
Bloch2wane: 5 / 64
Bloch2wane: 6 / 64
Bloch2wane: 7 / 64
Bloch2wane: 8 / 64
Bloch2wane: 9 / 64
Bloch2wane: 10 / 64
Bloch2wane: 11 / 64
Bloch2wane: 12 / 64
Bloch2wane: 13 / 64
Bloch2wane: 14 / 64
Bloch2wane: 15 / 64
Bloch2wane: 16 / 64
Bloch2wane: 17 / 64
Bloch2wane: 18 / 64
Bloch2wane: 19 / 64
Bloch2wane: 20 / 64
Bloch2wane: 21 / 64
Bloch2wane: 22 / 64
Bloch2wane: 23 / 64
Bloch2wane: 24 / 64
Bloch2wane: 25 / 64
Bloch2wane: 26 / 64
Bloch2wane: 27 / 64
Bloch2wane: 28 / 64
Bloch2wane: 29 / 64
Bloch2wane: 30 / 64
Bloch2wane: 31 / 64
Bloch2wane: 32 / 64
Bloch2wane: 33 / 64
Bloch2wane: 34 / 64
Bloch2wane: 35 / 64
Bloch2wane: 36 / 64
Bloch2wane: 37 / 64
Bloch2wane: 38 / 64
Bloch2wane: 39 / 64
Bloch2wane: 40 / 64
Bloch2wane: 41 / 64
Bloch2wane: 42 / 64
Bloch2wane: 43 / 64
Bloch2wane: 44 / 64
Bloch2wane: 45 / 64
Bloch2wane: 46 / 64
Bloch2wane: 47 / 64
Bloch2wane: 48 / 64
Bloch2wane: 49 / 64
Bloch2wane: 50 / 64
Bloch2wane: 51 / 64
Bloch2wane: 52 / 64
Bloch2wane: 53 / 64
Bloch2wane: 54 / 64
Bloch2wane: 55 / 64
Bloch2wane: 56 / 64
Bloch2wane: 57 / 64
Bloch2wane: 58 / 64
Bloch2wane: 59 / 64
Bloch2wane: 60 / 64
Bloch2wane: 61 / 64
Bloch2wane: 62 / 64
Bloch2wane: 63 / 64
Bloch2wane: 64 / 64


Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file

===================================================================
Memory usage: VmHWM = 8961Mb
VmPeak = 9439Mb
===================================================================

Using uniform q-mesh: 20 20 20
Size of q point mesh for interpolation: 8000
Using uniform k-mesh: 20 20 20
Size of k point mesh for interpolation: 16000
Max number of k points per pool: 250

Fermi energy coarse grid = 11.961307 eV

Skipping the first 8 bands:

The Fermi level will be determined with 46.00000 electrons

Fermi energy is calculated from the fine k-mesh: Ef = 12.178768 eV

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

ibndmin = 21 ebndmin = 11.183 eV
ibndmax = 24 ebndmax = 13.178 eV


Number of ep-matrix elements per pool : 84000 ~= 656.25 Kb (@ 8 bytes/ DP)
Number selected, total 100 100
Number selected, total 200 200
Number selected, total 300 300
Number selected, total 400 400
Number selected, total 500 500
Number selected, total 600 600
Number selected, total 700 700
Number selected, total 800 800
Number selected, total 900 900
Number selected, total 1000 1000
Number selected, total 1100 1100
Number selected, total 1200 1200
Number selected, total 1300 1300
Number selected, total 1400 1400
Number selected, total 1500 1500
Number selected, total 1600 1600
Number selected, total 1700 1700
Number selected, total 1800 1800
Number selected, total 1900 1900
Number selected, total 2000 2000
Number selected, total 2100 2100
Number selected, total 2200 2200
Number selected, total 2300 2300
Number selected, total 2400 2400
Number selected, total 2500 2500
Number selected, total 2600 2600
Number selected, total 2700 2700
Number selected, total 2800 2800
Number selected, total 2900 2900
Number selected, total 3000 3000
Number selected, total 3100 3100
Number selected, total 3200 3200
Number selected, total 3300 3300
Number selected, total 3400 3400
Number selected, total 3500 3500
Number selected, total 3600 3600
Number selected, total 3700 3700
Number selected, total 3800 3800
Number selected, total 3900 3900
Number selected, total 4000 4000
Number selected, total 4100 4100
Number selected, total 4200 4200
Number selected, total 4300 4300
Number selected, total 4400 4400
Number selected, total 4500 4500
Number selected, total 4600 4600
Number selected, total 4700 4700
Number selected, total 4800 4800
Number selected, total 4900 4900
Number selected, total 5000 5000
Number selected, total 5100 5100
Number selected, total 5200 5200
Number selected, total 5300 5300
Number selected, total 5400 5400
Number selected, total 5500 5500
Number selected, total 5600 5600
Number selected, total 5700 5700
Number selected, total 5800 5800
Number selected, total 5900 5900
Number selected, total 6000 6000
Number selected, total 6100 6100
Number selected, total 6200 6200
Number selected, total 6300 6300
Number selected, total 6400 6400
Number selected, total 6500 6500
Number selected, total 6600 6600
Number selected, total 6700 6700
Number selected, total 6800 6800
Number selected, total 6900 6900
Number selected, total 7000 7000
Number selected, total 7100 7100
Number selected, total 7200 7200
Number selected, total 7300 7300
Number selected, total 7400 7400
Number selected, total 7500 7500
Number selected, total 7600 7600
Number selected, total 7700 7700
Number selected, total 7800 7800
Number selected, total 7900 7900
Number selected, total 8000 8000
We only need to compute 8000 q-points


===================================================================
Phonon (Imaginary) Self-Energy in the Migdal Approximation
===================================================================


Fermi Surface thickness = 1.000000 eV

Golden Rule strictly enforced with T = 0.025852 eV
Gaussian Broadening: 0.010000 eV, ngauss= 1
DOS = 1.285677 states/spin/eV/Unit Cell at Ef= 12.178768 eV

ismear = 1 iq = 1 coord.: 0.00000 0.00000 0.00000 wt: 0.00013 Temp: 300.000K
-------------------------------------------------------------------
lambda___( 1 )= 0.000000 gamma___= 0.000000 meV omega= 0.0000 meV
lambda_tr( 1 )= 0.000000 gamma_tr= 0.000000 meV omega= 0.0000 meV
lambda___( 2 )= 0.000000 gamma___= 0.000000 meV omega= 0.0000 meV
lambda_tr( 2 )= 0.000000 gamma_tr= 0.000000 meV omega= 0.0000 meV
lambda___( 3 )= 0.000000 gamma___= 0.000000 meV omega= 0.0000 meV
lambda_tr( 3 )= 0.000000 gamma_tr= 0.000000 meV omega= 0.0000 meV
lambda___( 4 )= 0.000261 gamma___= 0.000452 meV omega= 20.7264 meV
lambda_tr( 4 )= 0.000001 gamma_tr= 0.000001 meV omega= 20.7264 meV
lambda___( 5 )= 0.000261 gamma___= 0.000452 meV omega= 20.7264 meV
lambda_tr( 5 )= 0.000001 gamma_tr= 0.000001 meV omega= 20.7264 meV
lambda___( 6 )= 0.000261 gamma___= 0.000452 meV omega= 20.7264 meV
lambda_tr( 6 )= 0.000001 gamma_tr= 0.000001 meV omega= 20.7264 meV
lambda___( 7 )= 0.000166 gamma___= 0.000761 meV omega= 33.6472 meV
lambda_tr( 7 )= 0.000000 gamma_tr= 0.000001 meV omega= 33.6472 meV
lambda___( 8 )= 0.000166 gamma___= 0.000761 meV omega= 33.6472 meV
lambda_tr( 8 )= 0.000000 gamma_tr= 0.000001 meV omega= 33.6472 meV
lambda___( 9 )= 0.000166 gamma___= 0.000761 meV omega= 33.6472 meV
lambda_tr( 9 )= 0.000000 gamma_tr= 0.000001 meV omega= 33.6472 meV
lambda___( 10 )= 0.000016 gamma___= 0.000225 meV omega= 59.9056 meV
lambda_tr( 10 )= 0.000000 gamma_tr= 0.000002 meV omega= 59.9056 meV
lambda___( 11 )= 0.000016 gamma___= 0.000225 meV omega= 59.9056 meV
lambda_tr( 11 )= 0.000000 gamma_tr= 0.000002 meV omega= 59.9056 meV
lambda___( 12 )= 0.000016 gamma___= 0.000225 meV omega= 59.9056 meV
lambda_tr( 12 )= 0.000000 gamma_tr= 0.000002 meV omega= 59.9056 meV
lambda___( 13 )= 0.032618 gamma___= 0.597875 meV omega= 67.3657 meV
lambda_tr( 13 )= 0.000002 gamma_tr= 0.000045 meV omega= 67.3657 meV
lambda___( 14 )= 0.032618 gamma___= 0.597875 meV omega= 67.3657 meV
lambda_tr( 14 )= 0.000002 gamma_tr= 0.000045 meV omega= 67.3657 meV
lambda___( 15 )= 0.032618 gamma___= 0.597875 meV omega= 67.3657 meV
lambda_tr( 15 )= 0.000002 gamma_tr= 0.000045 meV omega= 67.3657 meV
lambda___( 16 )= 0.521055 gamma___= 10.687927 meV omega= 71.2630 meV
lambda_tr( 16 )= 0.000054 gamma_tr= 0.001103 meV omega= 71.2630 meV
lambda___( 17 )= 0.521055 gamma___= 10.687927 meV omega= 71.2630 meV
lambda_tr( 17 )= 0.000054 gamma_tr= 0.001103 meV omega= 71.2630 meV
lambda___( 18 )= 0.521055 gamma___= 10.687927 meV omega= 71.2630 meV
lambda_tr( 18 )= 0.000054 gamma_tr= 0.001103 meV omega= 71.2630 meV
lambda___( 19 )= 10.685686 gamma___= 236.126992 meV omega= 73.9658 meV
lambda_tr( 19 )= 0.000000 gamma_tr= 0.000001 meV omega= 73.9658 meV
lambda___( 20 )= 10.685686 gamma___= 236.126992 meV omega= 73.9658 meV
lambda_tr( 20 )= 0.000000 gamma_tr= 0.000001 meV omega= 73.9658 meV
lambda___( 21 )= 0.085006 gamma___= 1.972277 meV omega= 75.7910 meV
lambda_tr( 21 )= 0.000031 gamma_tr= 0.000720 meV omega= 75.7910 meV
lambda___( 22 )= 0.085006 gamma___= 1.972277 meV omega= 75.7910 meV
lambda_tr( 22 )= 0.000031 gamma_tr= 0.000720 meV omega= 75.7910 meV
lambda___( 23 )= 0.085006 gamma___= 1.972277 meV omega= 75.7910 meV
lambda_tr( 23 )= 0.000031 gamma_tr= 0.000720 meV omega= 75.7910 meV
lambda___( 24 )= 0.000059 gamma___= 0.001404 meV omega= 76.9038 meV
lambda_tr( 24 )= 0.000000 gamma_tr= 0.000008 meV omega= 76.9038 meV
lambda___( 25 )= 0.000059 gamma___= 0.001404 meV omega= 76.9038 meV
lambda_tr( 25 )= 0.000000 gamma_tr= 0.000008 meV omega= 76.9038 meV
lambda___( 26 )= 0.000059 gamma___= 0.001404 meV omega= 76.9038 meV
lambda_tr( 26 )= 0.000000 gamma_tr= 0.000008 meV omega= 76.9038 meV
lambda___( 27 )= 0.000131 gamma___= 0.003472 meV omega= 81.1391 meV
lambda_tr( 27 )= 0.000000 gamma_tr= 0.000000 meV omega= 81.1391 meV
lambda___( 28 )= 0.000131 gamma___= 0.003472 meV omega= 81.1391 meV
lambda_tr( 28 )= 0.000000 gamma_tr= 0.000000 meV omega= 81.1391 meV
lambda___( 29 )= 0.000131 gamma___= 0.003472 meV omega= 81.1391 meV
lambda_tr( 29 )= 0.000000 gamma_tr= 0.000000 meV omega= 81.1391 meV
lambda___( 30 )= 0.042648 gamma___= 1.171729 meV omega= 82.4752 meV
lambda_tr( 30 )= 0.000000 gamma_tr= 0.000000 meV omega= 82.4752 meV
lambda___( 31 )= 0.040554 gamma___= 1.165164 meV omega= 84.3405 meV
lambda_tr( 31 )= 0.000000 gamma_tr= 0.000008 meV omega= 84.3405 meV
lambda___( 32 )= 0.040554 gamma___= 1.165164 meV omega= 84.3405 meV
lambda_tr( 32 )= 0.000000 gamma_tr= 0.000008 meV omega= 84.3405 meV
lambda___( 33 )= 0.040554 gamma___= 1.165164 meV omega= 84.3405 meV
lambda_tr( 33 )= 0.000000 gamma_tr= 0.000008 meV omega= 84.3405 meV
lambda___( 34 )= 0.000068 gamma___= 0.002272 meV omega= 91.2352 meV
lambda_tr( 34 )= 0.000001 gamma_tr= 0.000037 meV omega= 91.2352 meV
lambda___( 35 )= 0.000068 gamma___= 0.002272 meV omega= 91.2352 meV
lambda_tr( 35 )= 0.000001 gamma_tr= 0.000037 meV omega= 91.2352 meV
lambda___( 36 )= 0.000068 gamma___= 0.002272 meV omega= 91.2352 meV
lambda_tr( 36 )= 0.000001 gamma_tr= 0.000037 meV omega= 91.2352 meV
lambda___( 37 )= 0.121273 gamma___= 4.707938 meV omega= 98.0375 meV
lambda_tr( 37 )= 0.000000 gamma_tr= 0.000000 meV omega= 98.0375 meV
lambda___( 38 )= 1.262728 gamma___= 52.463226 meV omega= 101.4219 meV
lambda_tr( 38 )= 0.000000 gamma_tr= 0.000000 meV omega= 101.4219 meV
lambda___( 39 )= 1.262728 gamma___= 52.463226 meV omega= 101.4219 meV
lambda_tr( 39 )= 0.000000 gamma_tr= 0.000000 meV omega= 101.4219 meV
lambda___( 40 )= 0.000042 gamma___= 0.001790 meV omega= 103.1331 meV
lambda_tr( 40 )= 0.000000 gamma_tr= 0.000005 meV omega= 103.1331 meV
lambda___( 41 )= 0.000042 gamma___= 0.001790 meV omega= 103.1331 meV
lambda_tr( 41 )= 0.000000 gamma_tr= 0.000005 meV omega= 103.1331 meV
lambda___( 42 )= 0.000042 gamma___= 0.001790 meV omega= 103.1331 meV
lambda_tr( 42 )= 0.000000 gamma_tr= 0.000005 meV omega= 103.1331 meV
lambda___( tot )= 26.100670
lambda_tr( tot )= 0.000270
-------------------------------------------------------------------


Number of (k,k+q) pairs on the Fermi surface: 7102 out of 8000

Gaussian Broadening: 0.020000 eV, ngauss= 1
DOS = 1.262796 states/spin/eV/Unit Cell at Ef= 12.180057 eV

ismear = 2 iq = 1 coord.: 0.00000 0.00000 0.00000 wt: 0.00013 Temp: 300.000K
-------------------------------------------------------------------

[hlee]

Dear Miao Gao:

Personally, I don't like mp_mesk_k=.true. since in general we have issues with the use of symmetry after the interpolation step. So I prefer to the results with the full grid.

However, I strongly believe that you should make a decision yourself since it is your research.

Sincerely,

H. Lee

[AgentZero]

Dear H. Lee,

Thank you very much for your comments!

Best wishes,
Miao Gao