quantum-espresso/test-suite/epw_mob_ibte_sym/benchmark.out.git.inp=epw3....

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S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 16Sep2019 at 11:36:53
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);
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 1 processors
MPI processes distributed on 1 nodes
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
Restart is done without reading PWSCF save file.
Be aware that some consistency checks are therefore not done.
------------------------------------------------------------------------
--
bravais-lattice index = 0
lattice parameter (a_0) = 0.0000 a.u.
unit-cell volume = 0.0000 (a.u.)^3
number of atoms/cell = 0
number of atomic types = 0
kinetic-energy cut-off = 0.0000 Ry
charge density cut-off = 0.0000 Ry
Exchange-correlation= not set
( -1 -1 -1 -1 -1 -1 -1)
celldm(1)= 0.00000 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 0.0000 0.0000 0.0000 )
a(2) = ( 0.0000 0.0000 0.0000 )
a(3) = ( 0.0000 0.0000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 0.0000 0.0000 0.0000 )
b(2) = ( 0.0000 0.0000 0.0000 )
b(3) = ( 0.0000 0.0000 0.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
No symmetry!
G cutoff = 0.0000 ( 0 G-vectors) FFT grid: ( 0, 0, 0)
number of k points= 0
cart. coord. in units 2pi/a_0
EPW : 0.00s CPU 0.00s WALL
EPW : 0.00s CPU 0.00s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Using si.ukk from disk
-------------------------------------------------------------------
Using kmap and kgmap from disk
Do not need to read .epb files; read .fmt files
Band disentanglement is used: nbndsub = 8
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 279
Number of WS vectors for phonons 19
Number of WS vectors for electron-phonon 19
Maximum number of cores for efficient parallelization 114
Results may improve by using use_ws == .TRUE.
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
Reading interatomic force constants
Read Z* and epsilon
IFC last -0.0026121
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000015
Imposed crystal ASR
Finished reading ifcs
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 12Mb
VmPeak = 273Mb
===================================================================
Using uniform q-mesh: 7 7 7
Size of q point mesh for interpolation: 343
Using uniform MP k-mesh: 7 7 7
Size of k point mesh for interpolation: 40
Max number of k points per pool: 40
Fermi energy coarse grid = 0.000000 eV
Fermi energy is calculated from the fine k-mesh: Ef = 6.339674 eV
Warning: check if difference with Fermi level fine grid makes sense
===================================================================
Applying a scissor shift of 0.70000 eV to the CB 5
ibndmin = 2 ebndmin = 0.190
ibndmax = 7 ebndmax = 0.757
Number of ep-matrix elements per pool : 4320 ~= 33.75 Kb (@ 8 bytes/ DP)
Number of elements per core 900
Symmetry mapping finished
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
400.000 6.8619 0.10000E+14 0.00000E+00 0.359460E-02 0.000000E+00 -0.429206E-19
0.000000E+00 0.359460E-02 0.000000E+00
-0.429206E-19 0.000000E+00 0.359460E-02
500.000 7.0136 0.10000E+14 0.00000E+00 0.206229E-01 0.171683E-18 0.515048E-18
0.171683E-18 0.206229E-01 0.171683E-18
0.343365E-18 0.000000E+00 0.206229E-01
=============================================================================================
Start solving iterative Boltzmann Transport Equation
=============================================================================================
Iteration number: 1
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
400.000 6.8619 0.10000E+14 -0.32312E-26 0.434817E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.434817E-02 0.000000E+00
0.858411E-19 0.000000E+00 0.434817E-02
500.000 7.0136 0.10000E+14 0.00000E+00 0.250436E-01 0.000000E+00 0.343365E-18
0.000000E+00 0.250436E-01 0.000000E+00
0.343365E-18 0.000000E+00 0.250436E-01
0.250436E-01 Max error
Iteration number: 2
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
400.000 6.8619 0.10000E+14 0.00000E+00 0.450802E-02 0.429206E-19 -0.429206E-19
0.429206E-19 0.450802E-02 0.429206E-19
0.000000E+00 0.000000E+00 0.450802E-02
500.000 7.0136 0.10000E+14 0.00000E+00 0.259906E-01 0.000000E+00 -0.343365E-18
0.000000E+00 0.259906E-01 0.000000E+00
-0.343365E-18 0.000000E+00 0.259906E-01
0.946937E-03 Max error
Iteration number: 3
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
400.000 6.8619 0.10000E+14 0.00000E+00 0.454134E-02 0.000000E+00 -0.858411E-19
0.000000E+00 0.454134E-02 0.000000E+00
-0.858411E-19 0.000000E+00 0.454134E-02
500.000 7.0136 0.10000E+14 0.00000E+00 0.261907E-01 0.000000E+00 0.000000E+00
0.000000E+00 0.261907E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.261907E-01
0.200124E-03 Max error
Iteration number: 4
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
400.000 6.8619 0.10000E+14 0.00000E+00 0.454839E-02 0.000000E+00 -0.858411E-19
0.000000E+00 0.454839E-02 0.000000E+00
-0.858411E-19 0.000000E+00 0.454839E-02
500.000 7.0136 0.10000E+14 0.00000E+00 0.262334E-01 0.000000E+00 0.343365E-18
0.000000E+00 0.262334E-01 0.000000E+00
0.343365E-18 0.000000E+00 0.262334E-01
0.427312E-04 Max error
Iteration number: 5
=============================================================================================
The iteration reached the maximum but did not converge.
=============================================================================================
Unfolding on the coarse grid
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
INITIALIZATION:
Electron-Phonon interpolation
ephwann : 0.25s CPU 0.25s WALL ( 1 calls)
HamW2B : 0.00s CPU 0.00s WALL ( 40 calls)
kpoint_paral : 0.00s CPU 0.00s WALL ( 1 calls)
Total program execution
EPW : 0.25s CPU 0.26s WALL
Please consider citing:
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
In addition, since you have used the following functionalities, please cite:
scattering :: S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
iterative_bte :: S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
iterative_bte :: F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)