mirror of https://gitlab.com/QEF/q-e.git
Merge branch 'develop' into 'develop'
Revert epw_mob_ibte/epw3.in benchmark from previous commit. See merge request QEF/q-e!1072
This commit is contained in:
Samuel Poncé
commit
74c3bf57bc
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@ -27,7 +27,7 @@
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Comput. Phys. Commun. 209, 116 (2016)
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Program EPW v.5.3.0 starts on 21Jul2020 at 15:34:46
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Program EPW v.5.3.0 starts on 21Aug2020 at 16:42:15
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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@ -41,7 +41,7 @@
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MPI processes distributed on 1 nodes
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K-points division: npool = 4
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Fft bands division: nmany = 1
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Reading input from epw3.in
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Reading supplied temperature list.
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@ -100,6 +100,8 @@
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Using si.ukk from disk
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-------------------------------------------------------------------
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Symmetries of Bravais lattice: 48
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Symmetries of crystal: 48
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Do not need to read .epb files; read .fmt files
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@ -118,9 +120,9 @@
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Reading interatomic force constants
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Read Z* and epsilon
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IFC last -0.0026130
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IFC last -0.0026118
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Norm of the difference between old and new effective charges: 0.0000000
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Norm of the difference between old and new force-constants: 0.0000049
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Norm of the difference between old and new force-constants: 0.0000046
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Imposed crystal ASR
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Finished reading ifcs
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@ -129,8 +131,8 @@
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Finished reading Wann rep data from file
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===================================================================
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Memory usage: VmHWM = 15Mb
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VmPeak = 367Mb
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Memory usage: VmHWM = 14Mb
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VmPeak = 343Mb
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===================================================================
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Using uniform q-mesh: 7 7 7
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@ -151,7 +153,7 @@
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Number of ep-matrix elements per pool : 18576 ~= 145.12 Kb (@ 8 bytes/ DP)
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Number of elements per core 1802
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Number of elements per core 1803
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=============================================================================================
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BTE in the self-energy relaxation time approximation (SERTA)
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@ -162,12 +164,12 @@
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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400.000 6.8619 0.10000E+14 0.81299E-12 0.620276E-02 0.152436E-02 0.104141E-02
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0.152436E-02 0.619333E-02 0.105127E-02
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0.104141E-02 0.105127E-02 0.674115E-02
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500.000 7.0136 0.10000E+14 0.14542E-11 0.354288E-01 0.858325E-02 0.572165E-02
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0.858325E-02 0.353730E-01 0.577973E-02
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0.572165E-02 0.577973E-02 0.385975E-01
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400.000 6.8619 0.10000E+14 -0.55530E-12 0.633521E-02 0.934067E-03 0.151332E-02
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0.934067E-03 0.667806E-02 0.117045E-02
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0.151332E-02 0.117045E-02 0.609879E-02
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500.000 7.0136 0.10000E+14 -0.37973E-12 0.362094E-01 0.509605E-02 0.851284E-02
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0.509605E-02 0.382317E-01 0.649038E-02
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0.851284E-02 0.649038E-02 0.348148E-01
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=============================================================================================
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Start solving iterative Boltzmann Transport Equation
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@ -180,14 +182,14 @@
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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400.000 6.8619 0.10000E+14 0.15617E-11 0.678184E-02 0.172912E-02 0.926613E-03
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0.172920E-02 0.676625E-02 0.942401E-03
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0.927524E-03 0.943323E-03 0.762742E-02
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500.000 7.0136 0.10000E+14 0.25617E-11 0.388562E-01 0.974591E-02 0.502432E-02
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0.974634E-02 0.387646E-01 0.511691E-02
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0.502985E-02 0.512255E-02 0.438146E-01
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400.000 6.8619 0.10000E+14 -0.11095E-11 0.680483E-02 0.103244E-02 0.161169E-02
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0.103244E-02 0.714769E-02 0.126882E-02
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0.161169E-02 0.126882E-02 0.656842E-02
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500.000 7.0136 0.10000E+14 -0.75256E-12 0.390001E-01 0.564032E-02 0.905714E-02
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0.564034E-02 0.410225E-01 0.703466E-02
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0.905711E-02 0.703468E-02 0.376056E-01
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0.438146E-01 Max error
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0.410225E-01 Max error
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Iteration number: 2
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=============================================================================================
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@ -195,14 +197,14 @@
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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400.000 6.8619 0.10000E+14 0.24155E-11 0.694589E-02 0.180503E-02 0.928775E-03
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0.180516E-02 0.692887E-02 0.945894E-03
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0.929908E-03 0.947102E-03 0.786192E-02
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500.000 7.0136 0.10000E+14 0.41558E-11 0.398442E-01 0.102064E-01 0.505232E-02
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0.102071E-01 0.397443E-01 0.515273E-02
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0.505876E-02 0.515966E-02 0.452167E-01
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400.000 6.8619 0.10000E+14 -0.16633E-11 0.694395E-02 0.108370E-02 0.166295E-02
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0.108370E-02 0.728680E-02 0.132008E-02
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0.166295E-02 0.132008E-02 0.670753E-02
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500.000 7.0136 0.10000E+14 -0.11243E-11 0.398419E-01 0.595628E-02 0.937310E-02
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0.595630E-02 0.418643E-01 0.735062E-02
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0.937307E-02 0.735064E-02 0.384474E-01
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0.140205E-02 Max error
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0.841836E-03 Max error
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Iteration number: 3
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=============================================================================================
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@ -210,14 +212,14 @@
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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400.000 6.8619 0.10000E+14 0.31996E-11 0.698277E-02 0.182636E-02 0.938589E-03
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0.182650E-02 0.696553E-02 0.955915E-03
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0.939769E-03 0.957182E-03 0.790979E-02
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500.000 7.0136 0.10000E+14 0.53999E-11 0.400626E-01 0.103273E-01 0.510446E-02
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0.103281E-01 0.399613E-01 0.520611E-02
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0.511121E-02 0.521342E-02 0.455008E-01
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400.000 6.8619 0.10000E+14 -0.22170E-11 0.697686E-02 0.110115E-02 0.168041E-02
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0.110116E-02 0.731971E-02 0.133754E-02
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0.168040E-02 0.133754E-02 0.674044E-02
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500.000 7.0136 0.10000E+14 -0.14947E-11 0.400367E-01 0.605414E-02 0.947096E-02
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0.605416E-02 0.420591E-01 0.744848E-02
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0.947093E-02 0.744850E-02 0.386422E-01
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0.284109E-03 Max error
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0.194784E-03 Max error
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Iteration number: 4
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=============================================================================================
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@ -225,14 +227,14 @@
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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400.000 6.8619 0.10000E+14 0.40178E-11 0.699200E-02 0.183164E-02 0.941845E-03
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0.183178E-02 0.697471E-02 0.959204E-03
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0.943008E-03 0.960461E-03 0.792086E-02
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500.000 7.0136 0.10000E+14 0.68145E-11 0.401212E-01 0.103615E-01 0.512633E-02
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0.103622E-01 0.400197E-01 0.522818E-02
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0.513294E-02 0.523539E-02 0.455706E-01
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400.000 6.8619 0.10000E+14 -0.27706E-11 0.698541E-02 0.110574E-02 0.168500E-02
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0.110575E-02 0.732826E-02 0.134213E-02
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0.168499E-02 0.134213E-02 0.674899E-02
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500.000 7.0136 0.10000E+14 -0.18652E-11 0.400911E-01 0.608412E-02 0.950095E-02
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0.608414E-02 0.421135E-01 0.747847E-02
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0.950091E-02 0.747848E-02 0.386966E-01
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0.698669E-04 Max error
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0.544202E-04 Max error
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Iteration number: 5
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=============================================================================================
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The iteration reached the maximum but did not converge.
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@ -248,19 +250,16 @@
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Electron-Phonon interpolation
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ephwann : 0.51s CPU 0.51s WALL ( 1 calls)
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ephwann : 0.22s CPU 0.22s WALL ( 1 calls)
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HamW2B : 0.01s CPU 0.01s WALL ( 172 calls)
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Total program execution
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EPW : 0.51s CPU 0.52s WALL
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EPW : 0.22s CPU 0.22s WALL
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Please consider citing:
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S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
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In addition, since you have used the following functionalities, please cite:
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scattering :: S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
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iterative_bte :: S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
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iterative_bte :: F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
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===============================================================================
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The functionality-dependent EPW.bib file was created with suggested citations.
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Please consider citing the papers listed in EPW.bib.
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===============================================================================
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Reference in New Issue