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`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
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+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
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-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
Lee, H., Poncé, S., Bushick, K., Hajinazar, S., Lafuente-Bartolome, J.,Leveillee, J.,
Lian, C., Lihm, J., Macheda, F., Mori, H., Paudyal, H., Sio, W., Tiwari, S.,
Zacharias, M., Zhang, X., Bonini, N., Kioupakis, E., Margine, E.R., and Giustino F.,
npj Comput Mater 9, 156 (2023)
Program EPW v.5.8 starts on 9Jan2024 at 13:28: 1
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
35948 MiB available memory on the printing compute node when the environment starts
Reading input from epw6.in
WARNING: The specified dis_win_min is ignored.
You should instead use bands_skipped = 'exclude_bands = ...'
to control the lower bound of band manifold.
Reading supplied temperature list.
Reading xml data from directory:
./mos2.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 253 253 109 17131 17131 4855
Using Slab Decomposition
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
The code is running with the 2D cutoff
Please refer to:
Sohier, T., Calandra, M., & Mauri, F. (2017),
Density functional perturbation theory for gated two-dimensional heterostructu
res:
Theoretical developments and application to flexural phonons in graphene.
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
Check: negative core charge= -0.000002
Reading collected, re-writing distributed wavefunctions
--
bravais-lattice index = 4
lattice parameter (a_0) = 6.0202 a.u.
unit-cell volume = 1008.3196 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
kinetic-energy cut-off = 25.0000 Ry
charge density cut-off = 100.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 6.02019 celldm(2)= 0.00000 celldm(3)= 5.33626
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( -0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 5.3363 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.5774 0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 0.0000 0.1874 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
1 Mo 95.9620 tau( 1) = ( 0.00000 0.57735 0.00000 )
2 S 32.0650 tau( 2) = ( 0.50000 0.28868 -0.49064 )
3 S 32.0650 tau( 3) = ( 0.50000 0.28868 0.49064 )
13 Sym.Ops. (with q -> -q+G )
G cutoff = 91.8038 ( 17131 G-vectors) FFT grid: ( 20, 20,108)
number of k points= 16
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000
k( 2) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0625000
k( 3) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0625000
k( 4) = ( 0.0000000 0.8660254 0.0000000), wk = 0.0625000
k( 5) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0625000
k( 6) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0625000
k( 7) = ( 0.2500000 0.7216878 0.0000000), wk = 0.0625000
k( 8) = ( 0.2500000 1.0103630 0.0000000), wk = 0.0625000
k( 9) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0625000
k( 10) = ( 0.5000000 0.5773503 0.0000000), wk = 0.0625000
k( 11) = ( 0.5000000 0.8660254 0.0000000), wk = 0.0625000
k( 12) = ( 0.5000000 1.1547005 0.0000000), wk = 0.0625000
k( 13) = ( 0.7500000 0.4330127 0.0000000), wk = 0.0625000
k( 14) = ( 0.7500000 0.7216878 0.0000000), wk = 0.0625000
k( 15) = ( 0.7500000 1.0103630 0.0000000), wk = 0.0625000
k( 16) = ( 0.7500000 1.2990381 0.0000000), wk = 0.0625000
PseudoPot. # 1 for Mo read from file:
../../pseudo/Mo-PBE.upf
MD5 check sum: 7ca7a9feba7bf08d88d14bc7fbf60c1e
Pseudo is Norm-conserving + core correction, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1640 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 2 for S read from file:
../../pseudo/S-PBE.upf
MD5 check sum: b72b6a9ca752e39de1a6cc592280dae2
Pseudo is Norm-conserving + core correction, Zval = 6.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1148 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
EPW : 0.32s CPU 0.36s WALL
EPW : 0.33s CPU 0.37s WALL
-------------------------------------------------------------------
Wannierization on 4 x 4 x 1 electronic grid
-------------------------------------------------------------------
Spin CASE ( non-collinear )
Initializing Wannier90
Initial Wannier projections
( 0.33333 0.66667 0.00000) : l = 2 mr = 1
( 0.33333 0.66667 0.00000) : l = 2 mr = 1
( 0.33333 0.66667 0.00000) : l = 2 mr = 2
( 0.33333 0.66667 0.00000) : l = 2 mr = 2
( 0.33333 0.66667 0.00000) : l = 2 mr = 3
( 0.33333 0.66667 0.00000) : l = 2 mr = 3
( 0.33333 0.66667 0.00000) : l = 2 mr = 4
( 0.33333 0.66667 0.00000) : l = 2 mr = 4
( 0.33333 0.66667 0.00000) : l = 2 mr = 5
( 0.33333 0.66667 0.00000) : l = 2 mr = 5
- Number of bands is ( 10)
- Number of total bands is ( 34)
- Number of excluded bands is ( 24)
- Number of wannier functions is ( 10)
- All guiding functions are given
Reading data about k-point neighbours
- All neighbours are found
AMN
k points = 16 in 4 pools
1 of 4 on ionode
2 of 4 on ionode
3 of 4 on ionode
4 of 4 on ionode
AMN calculated
MMN
k points = 16 in 4 pools
1 of 4 on ionode
2 of 4 on ionode
3 of 4 on ionode
4 of 4 on ionode
MMN calculated
Running Wannier90
Wannier Function centers (cartesian, alat) and spreads (ang):
( -0.05452 0.60883 -0.00000) : 3.41473
( -0.05452 0.60883 -0.00000) : 3.41473
( -0.00000 0.45161 -0.00000) : 4.11189
( 0.00000 0.45161 -0.00000) : 4.11189
( 0.00000 0.71603 0.00000) : 4.11458
( -0.00000 0.71603 0.00000) : 4.11458
( -0.00000 0.51439 0.00000) : 3.41476
( -0.00000 0.51439 0.00000) : 3.41476
( 0.05452 0.60883 0.00000) : 3.41475
( 0.05452 0.60883 0.00000) : 3.41475
-------------------------------------------------------------------
WANNIER : 3.35s CPU 3.40s WALL ( 1 calls)
-------------------------------------------------------------------
Dipole matrix elements calculated
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.05s CPU 0.06s WALL ( 1 calls)
Area is 31.38708819 [Bohr^2]
Symmetries of Bravais lattice: 24
Symmetries of crystal: 12
===================================================================
irreducible q point # 1
===================================================================
Symmetries of small group of q: 12
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
Read dielectric tensor and effective charges
Imposing acoustic sum rule on the dynamical matrix
eigenvalues and eigenvectors of epsilon_inf
7.0254442416 1.0000000000 0.0026041578 0.0000000000
7.0254442416 0.0000000000 0.9999966092 0.0000000000
1.3031356903 0.0000000000 0.0000000000 1.0000000000
effective 2D epsilon_inf 25.9024974367
effective 2D thickness 7.7730837600 [Bohr]
q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )
===================================================================
irreducible q point # 2
===================================================================
Symmetries of small group of q: 4
in addition sym. q -> -q+G:
Number of q in the star = 3
List of q in the star:
1 0.000000000 -0.577350269 0.000000000
2 0.500000000 0.288675135 0.000000000
3 -0.500000000 0.288675135 0.000000000
Message from routine init_vloc:
Interpolation table for Vloc re-allocated
q( 2 ) = ( 0.0000000 -0.5773503 0.0000000 )
q( 3 ) = ( 0.5000000 0.2886751 0.0000000 )
q( 4 ) = ( -0.5000000 0.2886751 0.0000000 )
Writing epmatq on .epb files
The .epb files have been correctly written
Computes the analytic long-range interaction for polar materials [lpolar]
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 19
Number of WS vectors for phonons 7
Number of WS vectors for electron-phonon 7
Maximum number of cores for efficient parallelization 63
Results may improve by using use_ws == .TRUE.
Bloch2wane: 1 / 4
Bloch2wane: 2 / 4
Bloch2wane: 3 / 4
Bloch2wane: 4 / 4
Bloch2wanp: 1 / 2
Bloch2wanp: 2 / 2
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
===================================================================
Memory usage: VmHWM = 105Mb
VmPeak = 3841Mb
===================================================================
Using uniform q-mesh: 30 30 1
Size of q point mesh for interpolation: 900
Using uniform MP k-mesh: 30 30 1
Size of k point mesh for interpolation: 332
Max number of k points per pool: 84
Fermi energy coarse grid = -5.953587 eV
===================================================================
Fermi energy is read from the input file: Ef = -5.780000 eV
===================================================================
Skipping the first 24 bands:
The Fermi level will be determined with 2.00000 electrons
ibndmin = 1 ebndmin = -6.075 eV
ibndmax = 2 ebndmax = -5.954 eV
Number of ep-matrix elements per pool : 1512 ~= 11.81 Kb (@ 8 bytes/ DP)
File ./Fepmatkq1/mos2.epmatkq1_0 deleted, as requested
File ./Fsparse/sparse_0 deleted, as requested
A selecq.fmt file was found but re-created because selecqread == .FALSE.
Number selected, total 100 873
We only need to compute 109 q-points
Valence band maximum = -5.953587 eV
Conduction band minimum = -3.984993 eV
Temperature 300.000 K
Mobility VB Fermi level = -5.749330 eV
===================================================================
Scattering rate for IBTE
===================================================================
Restart and restart_step inputs deactivated (restart point at every q-points).
No intermediate mobility will be shown.
Fermi Surface thickness = 0.300000 eV
This is computed with respect to the fine Fermi level -5.780000 eV
Only states between -6.080000 eV and -5.480000 eV will be included
Save matrix elements larger than threshold: 0.308641975309E-22
Progression iq (fine) = 100/ 109
300.000 -5.7493 0.100000E+11
epmatkqread automatically changed to .TRUE. as all scattering have been computed.
===================================================================
Memory usage: VmHWM = 105Mb
VmPeak = 3913Mb
===================================================================
Number of elements per core 466
Symmetry mapping finished
=============================================================================================
BTE in the self-energy relaxation time approximation (SERTA)
=============================================================================================
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 0.86736E-18 0.145526E+02 -0.186960E-14 0.000000E+00
0.86736E-18 -0.173840E-14 0.145526E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
=============================================================================================
Start solving iterative Boltzmann Transport Equation
=============================================================================================
Iteration number: 1
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 -0.13010E-17 0.208510E+02 -0.268959E-14 0.000000E+00
0.86736E-18 -0.288639E-14 0.208510E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.208510E+02 Max error
Iteration number: 2
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 -0.21684E-17 0.237916E+02 -0.301759E-14 0.000000E+00
0.26021E-17 -0.301759E-14 0.237916E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.294052E+01 Max error
Iteration number: 3
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 0.13010E-17 0.252295E+02 -0.321439E-14 0.000000E+00
-0.86736E-18 -0.314879E-14 0.252295E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.143793E+01 Max error
Iteration number: 4
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 0.17347E-17 0.259581E+02 -0.347679E-14 0.000000E+00
0.86736E-18 -0.314879E-14 0.259581E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.728573E+00 Max error
Iteration number: 5
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 -0.86736E-18 0.263309E+02 -0.321439E-14 0.000000E+00
0.86736E-18 -0.308319E-14 0.263309E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.372854E+00 Max error
Iteration number: 6
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 -0.43368E-18 0.265240E+02 -0.373919E-14 0.000000E+00
0.17347E-17 -0.308319E-14 0.265240E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.193094E+00 Max error
Iteration number: 7
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 0.00000E+00 0.266242E+02 -0.347679E-14 0.000000E+00
0.86736E-18 -0.301759E-14 0.266242E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.100224E+00 Max error
Iteration number: 8
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 0.00000E+00 0.266764E+02 -0.347679E-14 0.000000E+00
0.00000E+00 -0.327999E-14 0.266764E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.522065E-01 Max error
Iteration number: 9
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 0.00000E+00 0.267037E+02 -0.380479E-14 0.000000E+00
0.17347E-17 -0.321439E-14 0.267037E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.272061E-01 Max error
Iteration number: 10
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.10000E+11 0.13010E-17 0.267178E+02 -0.354239E-14 0.000000E+00
0.26021E-17 -0.308319E-14 0.267178E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.141930E-01 Max error
Iteration number: 11
=============================================================================================
The iteration reached the maximum but did not converge.
=============================================================================================
=============================================================================================
BTE in the SERTA with B-field
=============================================================================================
Number of contributing elements for the master core 5592
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.24940E-08 0.147207E+02 0.932540E-05 0.000000E+00
0.00000E+00 -0.134281E-04 0.147207E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.119971E+02 Max error
=============================================================================================
Start solving iterative Boltzmann Transport Equation with B-field
=============================================================================================
Iteration number: 1
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.82912E-08 0.210920E+02 0.133135E-04 0.000000E+00
-0.10330E-14 -0.186512E-04 0.210920E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.637122E+01 Max error
Iteration number: 2
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.15415E-07 0.240665E+02 0.199067E-04 0.000000E+00
-0.43212E-14 -0.269892E-04 0.240665E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.297450E+01 Max error
Iteration number: 3
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.23451E-07 0.255210E+02 0.250476E-04 0.000000E+00
-0.88861E-14 -0.333626E-04 0.255210E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.145455E+01 Max error
Iteration number: 4
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.32328E-07 0.262580E+02 0.286137E-04 0.000000E+00
-0.14912E-13 -0.375168E-04 0.262580E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.736991E+00 Max error
Iteration number: 5
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.41559E-07 0.266352E+02 0.309073E-04 0.000000E+00
-0.22074E-13 -0.400452E-04 0.266352E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.377162E+00 Max error
Iteration number: 6
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.50930E-07 0.268305E+02 0.323281E-04 0.000000E+00
-0.30393E-13 -0.415482E-04 0.268305E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.195325E+00 Max error
Iteration number: 7
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.60327E-07 0.269319E+02 0.331841E-04 0.000000E+00
-0.39363E-13 -0.424237E-04 0.269319E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.101382E+00 Max error
Iteration number: 8
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.69692E-07 0.269847E+02 0.336904E-04 0.000000E+00
-0.48693E-13 -0.429286E-04 0.269847E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.528097E-01 Max error
Iteration number: 9
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.78999E-07 0.270122E+02 0.339856E-04 0.000000E+00
-0.58197E-13 -0.432168E-04 0.270122E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.275205E-01 Max error
Iteration number: 10
=============================================================================================
Temp Fermi Hole density Population SR Drift Hole mobility
[K] [eV] [cm^-2] [h per cell] [cm^2/Vs]
=============================================================================================
300.000 -5.7493 0.98858E+10 -0.88236E-07 0.270266E+02 0.341559E-04 0.000000E+00
-0.67737E-13 -0.433801E-04 0.270266E+02 0.000000E+00
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.143570E-01 Max error
Iteration number: 11
=============================================================================================
The iteration reached the maximum but did not converge.
=============================================================================================
=============================================================================================
Summary and Hall factor
=============================================================================================
=============================================================================================
BTE in the self-energy relaxation time approximation (SERTA)
=============================================================================================
Temperature: 300.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.23316E-07 -0.29954E-23 0.00000E+00 | 0.23316E-07 0.14770E-13 0.00000E+00
-0.27852E-23 0.23316E-07 0.00000E+00 | -0.21268E-13 0.23316E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.14721E+02 -0.18912E-14 0.00000E+00 | 0.51268E-07 0.16821E+02 0.00000E+00
-0.17585E-14 0.14721E+02 0.00000E+00 | -0.24222E+02 0.48064E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.348270E-08 0.114270E+01 0.000000E+00
-0.164543E+01 0.326504E-08 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00
=============================================================================================
BTE
=============================================================================================
Temperature: 300.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.42807E-07 -0.56755E-23 0.00000E+00 | 0.42807E-07 0.54099E-13 0.00000E+00
-0.49398E-23 0.42807E-07 0.00000E+00 | -0.68709E-13 0.42807E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.27027E+02 -0.35833E-14 0.00000E+00 | -0.40997E-04 0.33558E+02 0.00000E+00
-0.31188E-14 0.27027E+02 0.00000E+00 | -0.42621E+02 -0.49391E-04 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
-0.151690E-05 0.124168E+01 0.000000E+00
-0.157701E+01 -0.182752E-05 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00
Unfolding on the coarse grid
elphon_wrap : 8.85s CPU 9.07s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 0.03s CPU 0.03s WALL ( 5 calls)
init_vloc : 0.03s CPU 0.03s WALL ( 1 calls)
init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls)
Electron-Phonon interpolation
ephwann : 0.79s CPU 1.05s WALL ( 1 calls)
ep-interp : 0.70s CPU 0.94s WALL ( 109 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls)
ep: step 1 : 0.00s CPU 0.00s WALL ( 4 calls)
ep: step 2 : 0.00s CPU 0.00s WALL ( 4 calls)
DynW2B : 0.02s CPU 0.03s WALL ( 109 calls)
HamW2B : 0.34s CPU 0.36s WALL ( 9282 calls)
ephW2Bp : 0.03s CPU 0.05s WALL ( 109 calls)
ephW2B : 0.00s CPU 0.01s WALL ( 129 calls)
print_ibte : 0.06s CPU 0.26s WALL ( 109 calls)
Total program execution
EPW : 13.32s CPU 13.88s WALL
% Copyright (C) 2016-2023 EPW-Collaboration
===============================================================================
Please consider citing the following papers.
% Paper describing the method on which EPW relies
F. Giustino and M. L. Cohen and S. G. Louie, Phys. Rev. B 76, 165108 (2007)
% Papers describing the EPW software
H. Lee et al., npj Comput. Mater. 9, 156 (2023)
S. Ponc\'e, E.R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
J. Noffsinger et al., Comput. Phys. Commun. 181, 2140 (2010)
% Since you used the [lpolar] input, please consider also citing
C. Verdi and F. Giustino, Phys. Rev. Lett. 115, 176401 (2015)
% Since you used the [scattering/iterative_bte] input, please consider also citing
S. Ponc\'e, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
% Since you used the [bfield] input, please consider also citing
F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
S. Ponc\'e et al, Phys. Rev. Res. 4, 143022 (2021)
% Since you used the [system_2d==dipole_sh] input, please consider also citing
W.H. Sio and F. Giustino, Phys. Rev. B 105, 115414 (2022)
For your convenience, this information is also reported in the
functionality-dependent EPW.bib file.
===============================================================================
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