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Proper writing of adaptative with multiple core 

Adding of polar flag to epw test.
This commit is contained in:
Samuel Ponce 2019-09-26 22:53:00 +01:00
parent ec8dd93fc9
commit 27828f85f8
7 changed files with 1774 additions and 1620 deletions
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29
EPW/src/ephwann_shuffle.f90
View File

@ -75,7 +75,7 @@
USE division, ONLY : fkbounds
USE mp, ONLY : mp_barrier, mp_bcast, mp_sum
USE io_global, ONLY : ionode_id
USE mp_global, ONLY : inter_pool_comm, npool
USE mp_global, ONLY : inter_pool_comm, npool, my_pool_id
USE mp_world, ONLY : mpime, world_comm
USE low_lvl, ONLY : system_mem_usage, fermiwindow, fermicarrier, &
sumkg_seq, efermig_seq, mem_size, broadening
@ -242,14 +242,12 @@
!! Second Fermi level for the temperature itemp
REAL(KIND = DP) :: dummy(3)
!! Dummy variable
REAL(KIND = DP) :: val
!! Temporary broadening value
!REAL(KIND = DP), EXTERNAL :: fermicarrier
!! Function that returns the Fermi level so that n=p (if int_mob = .TRUE.)
REAL(KIND = DP) :: valmin(npool)
!! Temporary broadening min value
REAL(KIND = DP) :: valmax(npool)
!! Temporary broadening max value
REAL(KIND = DP), EXTERNAL :: efermig
!! External function to calculate the fermi energy
!REAL(KIND = DP), EXTERNAL :: efermig_seq
!! Same but in sequential
REAL(KIND = DP), ALLOCATABLE :: etf_all(:, :)
!! Eigen-energies on the fine grid collected from all pools in parallel case
REAL(KIND = DP), ALLOCATABLE :: w2(:)
@ -1330,16 +1328,25 @@
!
IF (MOD(iqq, restart_freq) == 0 .AND. adapt_smearing) THEN
! Min non-zero value
val = 10000d0
valmin(:) = zero
valmin(my_pool_id + 1) = 100d0
valmax(:) = zero
DO ik = 1, nkf
DO ibnd = 1, nbndfst
DO imode = 1, nmodes
IF (eta(imode, ibnd, ik) < val .AND. ABS(eta(imode, ibnd, ik)) > eps16 ) val = eta(imode, ibnd, ik)
IF (eta(imode, ibnd, ik) < valmin(my_pool_id + 1) .AND. ABS(eta(imode, ibnd, ik)) > eps16) THEN
valmin(my_pool_id + 1) = eta(imode, ibnd, ik)
ENDIF
IF (eta(imode, ibnd, ik) > valmax(my_pool_id + 1)) THEN
valmax(my_pool_id + 1) = eta(imode, ibnd, ik)
ENDIF
ENDDO
ENDDO
ENDDO
WRITE(stdout, '(7x,a,f12.6,a)' ) 'Adaptative smearing = Min: ', SQRT(2.0d0) * val * ryd2mev,' meV'
WRITE(stdout, '(7x,a,f12.6,a)' ) ' Max: ', SQRT(2.0d0) * MAXVAL(eta) * ryd2mev,' meV'
CALL mp_sum(valmin, inter_pool_comm)
CALL mp_sum(valmax, inter_pool_comm)
WRITE(stdout, '(7x,a,f12.6,a)' ) 'Adaptative smearing = Min: ', SQRT(2.0d0) * MINVAL(valmin) * ryd2mev,' meV'
WRITE(stdout, '(7x,a,f12.6,a)' ) ' Max: ', SQRT(2.0d0) * MAXVAL(valmax) * ryd2mev,' meV'
ENDIF
!
IF (prtgkk ) CALL print_gkk(iq)

37
test-suite/epw_mob_polar/benchmark.out.git.inp=epw1.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 26Sep2019 at 16: 7: 9
Program EPW v.5.2.0 starts on 26Sep2019 at 18:15:30
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -134,9 +134,9 @@
l(2) = 0
l(3) = 1
l(4) = 1
EPW : 0.36s CPU 0.36s WALL
EPW : 0.37s CPU 0.37s WALL
EPW : 1.05s CPU 1.06s WALL
EPW : 1.08s CPU 1.08s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
@ -220,13 +220,13 @@
( 0.00000 0.56614 1.43246) : 0.71640
-------------------------------------------------------------------
WANNIER : 5.76s CPU 5.77s WALL ( 1 calls)
WANNIER : 5.52s CPU 5.57s WALL ( 1 calls)
-------------------------------------------------------------------
Calculating kgmap
Progress kgmap: ########################################
kmaps : 1.37s CPU 1.37s WALL ( 1 calls)
kmaps : 1.52s CPU 1.53s WALL ( 1 calls)
Symmetries of Bravais lattice: 24
Symmetries of crystal: 12
@ -303,6 +303,9 @@
Band disentanglement is used: nbndsub = 14
Computes the analytic long-range interaction for polar materials [lpolar]
Construct the Wigner-Seitz cell using Wannier centers and atomic positions
Number of WS vectors for electrons 35
Number of WS vectors for phonons 25
@ -355,34 +358,34 @@
Unfolding on the coarse grid
elphon_wrap : 40.03s CPU 40.33s WALL ( 1 calls)
elphon_wrap : 42.15s CPU 42.80s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 3.11s CPU 3.11s WALL ( 9 calls)
set_drhoc : 3.18s CPU 3.18s WALL ( 9 calls)
init_vloc : 0.02s CPU 0.02s WALL ( 1 calls)
init_us_1 : 0.05s CPU 0.05s WALL ( 2 calls)
Electron-Phonon interpolation
ephwann : 25.97s CPU 26.94s WALL ( 1 calls)
ep-interp : 21.95s CPU 22.87s WALL ( 178 calls)
ephwann : 39.71s CPU 40.76s WALL ( 1 calls)
ep-interp : 35.69s CPU 36.66s WALL ( 178 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.01s CPU 0.01s WALL ( 1 calls)
ep: step 1 : 0.00s CPU 0.01s WALL ( 96 calls)
ep: step 1 : 0.01s CPU 0.01s WALL ( 96 calls)
ep: step 2 : 0.02s CPU 0.02s WALL ( 96 calls)
DynW2B : 0.01s CPU 0.01s WALL ( 178 calls)
HamW2B : 4.00s CPU 4.04s WALL ( 64080 calls)
ephW2Bp : 3.30s CPU 4.04s WALL ( 178 calls)
ephW2B : 4.91s CPU 4.96s WALL ( 31684 calls)
vmewan2bloch : 6.16s CPU 6.23s WALL ( 63368 calls)
vmewan2bloch : 6.16s CPU 6.23s WALL ( 63368 calls)
DynW2B : 0.02s CPU 0.02s WALL ( 178 calls)
HamW2B : 3.99s CPU 4.01s WALL ( 64080 calls)
ephW2Bp : 3.27s CPU 4.07s WALL ( 178 calls)
ephW2B : 4.89s CPU 4.92s WALL ( 31684 calls)
vmewan2bloch : 6.20s CPU 6.24s WALL ( 63368 calls)
vmewan2bloch : 6.20s CPU 6.24s WALL ( 63368 calls)
Total program execution
EPW : 1m12.81s CPU 1m14.10s WALL
EPW : 1m28.46s CPU 1m30.22s WALL
Please consider citing:

482
test-suite/epw_mob_polar/benchmark.out.git.inp=epw2.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 25Sep2019 at 14:21:58
Program EPW v.5.2.0 starts on 26Sep2019 at 18:17:36
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -37,10 +37,9 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 2 processors
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
K-points division: npool = 2
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
@ -108,6 +107,9 @@
Band disentanglement is used: nbndsub = 14
Computes the analytic long-range interaction for polar materials [lpolar]
Construct the Wigner-Seitz cell using Wannier centers and atomic positions
Number of WS vectors for electrons 35
Number of WS vectors for phonons 25
@ -120,15 +122,15 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 14Mb
VmPeak = 397Mb
Memory usage: VmHWM = 13Mb
VmPeak = 272Mb
===================================================================
Using uniform q-mesh: 12 12 12
Size of q point mesh for interpolation: 1728
Using uniform MP k-mesh: 12 12 12
Size of k point mesh for interpolation: 266
Max number of k points per pool: 134
Max number of k points per pool: 266
Fermi energy coarse grid = 0.000000 eV
@ -146,7 +148,7 @@
ibndmax = 6 ebndmax = 0.837
Number of ep-matrix elements per pool : 7236 ~= 56.53 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 14364 ~= 112.22 Kb (@ 8 bytes/ DP)
A selecq.fmt file was found but re-created because selecqread == .FALSE.
Number selected, total 50 148
@ -177,25 +179,25 @@
Save matrix elements larger than threshold: 0.372108862978E-23
Progression iq (fine) = 50/ 162
Adaptative smearing = Min: 0.109024 meV
Max: 129.423060 meV
Adaptative smearing = Min: 0.127775 meV
Max: 293.598269 meV
Progression iq (fine) = 100/ 162
Adaptative smearing = Min: 28.955415 meV
Max: 319.309341 meV
Adaptative smearing = Min: 28.938127 meV
Max: 319.311802 meV
Progression iq (fine) = 150/ 162
Adaptative smearing = Min: 50.727379 meV
Max: 148.722873 meV
Adaptative smearing = Min: 48.994326 meV
Max: 149.060966 meV
100.000 11.5176 0.999992E+13
300.000 11.8044 0.100000E+14
epmatkqread automatically changed to .TRUE. as all scattering have been computed.
===================================================================
Memory usage: VmHWM = 22Mb
VmPeak = 438Mb
Memory usage: VmHWM = 21Mb
VmPeak = 299Mb
===================================================================
Number of elements per core 1696
Number of elements per core 3424
Symmetry mapping finished
=============================================================================================
@ -203,12 +205,12 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 0.25244E-28 0.361754E-01 0.000000E+00 0.000000E+00
0.000000E+00 0.361754E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.641343E+04
300.000 11.8044 0.10000E+14 -0.54620E-22 0.124874E+02 0.000000E+00 0.000000E+00
-0.620483E-18 0.124874E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.483775E+03
100.000 11.5176 0.99999E+13 0.12925E-25 0.769890E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.769890E-02 0.000000E+00
-0.349025E-18 0.000000E+00 0.500452E+04
300.000 11.8044 0.10000E+14 -0.12382E-22 0.594276E+01 0.000000E+00 0.000000E+00
0.000000E+00 0.594276E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.181733E+03
=============================================================================================
Start solving iterative Boltzmann Transport Equation
@ -223,14 +225,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 0.00000E+00 0.408829E-01 0.000000E+00 0.206022E-19
0.000000E+00 0.408829E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.456672E+04
300.000 11.8044 0.10000E+14 0.00000E+00 0.148240E+02 -0.310242E-18 0.000000E+00
-0.310242E-18 0.148240E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.442714E+03
100.000 11.5176 0.99999E+13 0.00000E+00 0.877924E-02 0.000000E+00 0.387806E-19
0.000000E+00 0.877924E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.292533E+04
300.000 11.8044 0.10000E+14 -0.82718E-24 0.727925E+01 -0.310242E-18 0.000000E+00
-0.310242E-18 0.727925E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.176537E+03
0.456672E+04 Max error
0.292533E+04 Max error
Iteration number: 2
@ -240,14 +242,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 0.00000E+00 0.415795E-01 0.000000E+00 0.000000E+00
0.000000E+00 0.415795E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.517317E+04
300.000 11.8044 0.10000E+14 0.00000E+00 0.152841E+02 -0.310242E-18 0.000000E+00
-0.310242E-18 0.152841E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.446472E+03
100.000 11.5176 0.99999E+13 0.10097E-27 0.895419E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.895419E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.389251E+04
300.000 11.8044 0.10000E+14 0.13287E-22 0.760740E+01 -0.930725E-18 0.000000E+00
-0.620483E-18 0.760740E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.182161E+03
0.606448E+03 Max error
0.967175E+03 Max error
Iteration number: 3
@ -257,14 +259,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 -0.40390E-27 0.416781E-01 0.000000E+00 0.206022E-19
0.000000E+00 0.416781E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.499806E+04
300.000 11.8044 0.10000E+14 -0.33087E-23 0.153734E+02 -0.310242E-18 0.000000E+00
-0.620483E-18 0.153734E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.446155E+03
100.000 11.5176 0.99999E+13 0.00000E+00 0.898291E-02 0.000000E+00 0.155122E-18
0.000000E+00 0.898291E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.348981E+04
300.000 11.8044 0.10000E+14 -0.14863E-22 0.768808E+01 -0.310242E-18 0.000000E+00
-0.620483E-18 0.768808E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.182419E+03
0.175102E+03 Max error
0.402702E+03 Max error
Iteration number: 4
@ -274,14 +276,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 -0.40390E-27 0.416922E-01 0.000000E+00 0.206022E-19
0.000000E+00 0.416922E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.505545E+04
300.000 11.8044 0.10000E+14 0.56248E-22 0.153908E+02 -0.310242E-18 0.000000E+00
-0.620483E-18 0.153908E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.446184E+03
100.000 11.5176 0.99999E+13 -0.13026E-25 0.898759E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898759E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.367695E+04
300.000 11.8044 0.10000E+14 -0.51699E-25 0.770805E+01 -0.310242E-18 0.000000E+00
0.000000E+00 0.770805E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183114E+03
0.573851E+02 Max error
0.187145E+03 Max error
Iteration number: 5
@ -291,14 +293,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 0.40390E-27 0.416942E-01 0.000000E+00 0.000000E+00
0.000000E+00 0.416942E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.503885E+04
300.000 11.8044 0.10000E+14 -0.33087E-23 0.153942E+02 -0.310242E-18 0.000000E+00
-0.310242E-18 0.153942E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.446181E+03
100.000 11.5176 0.99999E+13 0.12925E-25 0.898835E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898835E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.359895E+04
300.000 11.8044 0.10000E+14 0.13287E-22 0.771298E+01 -0.310242E-18 0.000000E+00
0.000000E+00 0.771298E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183166E+03
0.166027E+02 Max error
0.780007E+02 Max error
Iteration number: 6
@ -308,14 +310,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 0.00000E+00 0.416945E-01 0.000000E+00 0.000000E+00
0.000000E+00 0.416945E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.504428E+04
300.000 11.8044 0.10000E+14 0.00000E+00 0.153948E+02 -0.310242E-18 0.000000E+00
-0.930725E-18 0.153948E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.446182E+03
100.000 11.5176 0.99999E+13 0.12824E-25 0.898848E-02 0.000000E+00 -0.155122E-18
0.000000E+00 0.898848E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.363516E+04
300.000 11.8044 0.10000E+14 -0.16027E-23 0.771421E+01 -0.310242E-18 0.000000E+00
-0.930725E-18 0.771421E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183267E+03
0.543024E+01 Max error
0.362128E+02 Max error
Iteration number: 7
@ -325,14 +327,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 -0.40390E-27 0.416945E-01 0.000000E+00 -0.206022E-19
0.000000E+00 0.416945E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.504270E+04
300.000 11.8044 0.10000E+14 0.25849E-25 0.153950E+02 -0.310242E-18 0.000000E+00
-0.620483E-18 0.153950E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.446182E+03
100.000 11.5176 0.99999E+13 -0.12824E-25 0.898850E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362005E+04
300.000 11.8044 0.10000E+14 -0.13312E-22 0.771451E+01 -0.310242E-18 0.000000E+00
-0.930725E-18 0.771451E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183275E+03
0.157417E+01 Max error
0.151081E+02 Max error
Iteration number: 8
@ -342,14 +344,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 -0.40390E-27 0.416945E-01 0.000000E+00 0.000000E+00
0.000000E+00 0.416945E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.504322E+04
300.000 11.8044 0.10000E+14 0.33087E-23 0.153950E+02 -0.310242E-18 0.000000E+00
-0.310242E-18 0.153950E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.446182E+03
100.000 11.5176 0.99999E+13 0.12925E-25 0.898850E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362706E+04
300.000 11.8044 0.10000E+14 -0.11632E-22 0.771458E+01 -0.310242E-18 0.000000E+00
-0.310242E-18 0.771458E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183290E+03
0.513867E+00 Max error
0.700730E+01 Max error
Iteration number: 9
@ -359,14 +361,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 0.00000E+00 0.416945E-01 0.000000E+00 -0.206022E-19
0.000000E+00 0.416945E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.504307E+04
300.000 11.8044 0.10000E+14 -0.32829E-23 0.153950E+02 -0.310242E-18 0.000000E+00
-0.620483E-18 0.153950E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.446182E+03
100.000 11.5176 0.99999E+13 -0.13026E-25 0.898850E-02 0.000000E+00 0.155122E-18
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362414E+04
300.000 11.8044 0.10000E+14 0.16544E-23 0.771460E+01 -0.310242E-18 0.000000E+00
-0.620483E-18 0.771460E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183291E+03
0.149249E+00 Max error
0.292629E+01 Max error
Iteration number: 10
@ -376,14 +378,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 -0.40390E-27 0.416945E-01 0.000000E+00 0.000000E+00
0.000000E+00 0.416945E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.504312E+04
300.000 11.8044 0.10000E+14 0.52940E-22 0.153950E+02 -0.310242E-18 0.000000E+00
-0.310242E-18 0.153950E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.446182E+03
100.000 11.5176 0.99999E+13 0.12824E-25 0.898850E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362549E+04
300.000 11.8044 0.10000E+14 -0.14889E-22 0.771461E+01 -0.310242E-18 0.000000E+00
-0.310242E-18 0.771461E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183293E+03
0.486291E-01 Max error
0.135595E+01 Max error
Iteration number: 11
@ -393,14 +395,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 0.40390E-27 0.416945E-01 0.000000E+00 -0.206022E-19
0.000000E+00 0.416945E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.504310E+04
300.000 11.8044 0.10000E+14 -0.52940E-22 0.153950E+02 -0.310242E-18 0.000000E+00
-0.310242E-18 0.153950E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.446182E+03
100.000 11.5176 0.99999E+13 -0.12824E-25 0.898850E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362492E+04
300.000 11.8044 0.10000E+14 0.13287E-22 0.771461E+01 -0.310242E-18 0.000000E+00
-0.620483E-18 0.771461E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183294E+03
0.141500E-01 Max error
0.566788E+00 Max error
Iteration number: 12
@ -410,14 +412,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 0.00000E+00 0.416945E-01 0.000000E+00 0.000000E+00
0.000000E+00 0.416945E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.504311E+04
300.000 11.8044 0.10000E+14 -0.49631E-22 0.153950E+02 -0.310242E-18 0.000000E+00
-0.310242E-18 0.153950E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.446182E+03
100.000 11.5176 0.99999E+13 -0.25748E-25 0.898850E-02 0.000000E+00 0.155122E-18
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362519E+04
300.000 11.8044 0.10000E+14 0.25849E-25 0.771461E+01 -0.310242E-18 0.000000E+00
-0.930725E-18 0.771461E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183294E+03
0.460207E-02 Max error
0.262385E+00 Max error
Iteration number: 13
@ -427,14 +429,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 0.00000E+00 0.416945E-01 0.000000E+00 0.000000E+00
0.000000E+00 0.416945E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.504311E+04
300.000 11.8044 0.10000E+14 0.49631E-22 0.153950E+02 -0.310242E-18 0.000000E+00
-0.310242E-18 0.153950E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.446182E+03
100.000 11.5176 0.99999E+13 0.12925E-25 0.898850E-02 0.000000E+00 0.155122E-18
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362508E+04
300.000 11.8044 0.10000E+14 -0.13157E-22 0.771461E+01 -0.310242E-18 0.000000E+00
-0.930725E-18 0.771461E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183294E+03
0.134149E-02 Max error
0.109779E+00 Max error
Iteration number: 14
@ -444,14 +446,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 0.00000E+00 0.416945E-01 0.000000E+00 0.000000E+00
0.000000E+00 0.416945E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.504311E+04
300.000 11.8044 0.10000E+14 -0.33087E-23 0.153950E+02 -0.310242E-18 0.000000E+00
0.000000E+00 0.153950E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.446182E+03
100.000 11.5176 0.99999E+13 0.12824E-25 0.898850E-02 0.000000E+00 -0.155122E-18
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362513E+04
300.000 11.8044 0.10000E+14 0.14915E-22 0.771461E+01 -0.310242E-18 0.000000E+00
-0.620483E-18 0.771461E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183294E+03
0.435534E-03 Max error
0.507736E-01 Max error
Iteration number: 15
@ -461,14 +463,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 0.40390E-27 0.416945E-01 0.000000E+00 0.000000E+00
0.000000E+00 0.416945E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.504311E+04
300.000 11.8044 0.10000E+14 -0.33346E-23 0.153950E+02 -0.310242E-18 0.000000E+00
-0.620483E-18 0.153950E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.446182E+03
100.000 11.5176 0.99999E+13 -0.12925E-25 0.898850E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362511E+04
300.000 11.8044 0.10000E+14 0.13209E-22 0.771461E+01 -0.310242E-18 0.000000E+00
-0.620483E-18 0.771461E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183294E+03
0.127177E-03 Max error
0.212626E-01 Max error
Iteration number: 16
@ -478,14 +480,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 0.00000E+00 0.416945E-01 0.000000E+00 -0.206022E-19
0.000000E+00 0.416945E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.504311E+04
300.000 11.8044 0.10000E+14 0.00000E+00 0.153950E+02 -0.310242E-18 0.000000E+00
0.310242E-18 0.153950E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.446182E+03
100.000 11.5176 0.99999E+13 -0.38774E-25 0.898850E-02 0.000000E+00 0.155122E-18
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362512E+04
300.000 11.8044 0.10000E+14 -0.11581E-22 0.771461E+01 -0.310242E-18 0.000000E+00
-0.310242E-18 0.771461E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183294E+03
0.412194E-04 Max error
0.982518E-02 Max error
Iteration number: 17
@ -495,14 +497,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 0.00000E+00 0.416945E-01 0.000000E+00 0.000000E+00
0.000000E+00 0.416945E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.504311E+04
300.000 11.8044 0.10000E+14 -0.52914E-22 0.153950E+02 -0.310242E-18 0.000000E+00
-0.620483E-18 0.153950E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.446182E+03
100.000 11.5176 0.99999E+13 -0.10097E-27 0.898850E-02 0.000000E+00 -0.155122E-18
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362511E+04
300.000 11.8044 0.10000E+14 0.13183E-22 0.771461E+01 -0.310242E-18 0.000000E+00
-0.620483E-18 0.771461E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183294E+03
0.120563E-04 Max error
0.411821E-02 Max error
Iteration number: 18
@ -512,14 +514,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 -0.40390E-27 0.416945E-01 0.000000E+00 0.000000E+00
0.000000E+00 0.416945E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.504311E+04
300.000 11.8044 0.10000E+14 -0.33087E-23 0.153950E+02 -0.310242E-18 0.000000E+00
0.000000E+00 0.153950E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.446182E+03
100.000 11.5176 0.99999E+13 0.00000E+00 0.898850E-02 0.000000E+00 0.155122E-18
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362511E+04
300.000 11.8044 0.10000E+14 0.13157E-22 0.771461E+01 -0.310242E-18 0.000000E+00
-0.310242E-18 0.771461E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183294E+03
0.390116E-05 Max error
0.190128E-02 Max error
Iteration number: 19
@ -529,14 +531,14 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 0.00000E+00 0.416945E-01 0.000000E+00 0.000000E+00
0.000000E+00 0.416945E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.504311E+04
300.000 11.8044 0.10000E+14 0.33087E-23 0.153950E+02 -0.310242E-18 0.000000E+00
-0.310242E-18 0.153950E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.446182E+03
100.000 11.5176 0.99999E+13 -0.12925E-25 0.898850E-02 0.000000E+00 0.000000E+00
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362511E+04
300.000 11.8044 0.10000E+14 -0.13157E-22 0.771461E+01 -0.310242E-18 0.000000E+00
-0.620483E-18 0.771461E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183294E+03
0.114290E-05 Max error
0.797621E-03 Max error
Iteration number: 20
@ -546,14 +548,150 @@
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 0.00000E+00 0.416945E-01 0.000000E+00 0.000000E+00
0.000000E+00 0.416945E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.504311E+04
300.000 11.8044 0.10000E+14 -0.33087E-23 0.153950E+02 -0.310242E-18 0.000000E+00
-0.310242E-18 0.153950E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.446182E+03
100.000 11.5176 0.99999E+13 -0.13026E-25 0.898850E-02 0.000000E+00 0.155122E-18
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362511E+04
300.000 11.8044 0.10000E+14 -0.16027E-23 0.771461E+01 -0.310242E-18 0.000000E+00
-0.310242E-18 0.771461E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183294E+03
0.369228E-06 Max error
0.367922E-03 Max error
Iteration number: 21
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 -0.13026E-25 0.898850E-02 0.000000E+00 0.155122E-18
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362511E+04
300.000 11.8044 0.10000E+14 0.13287E-22 0.771461E+01 -0.310242E-18 0.000000E+00
0.000000E+00 0.771461E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183294E+03
0.154483E-03 Max error
Iteration number: 22
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 -0.13026E-25 0.898850E-02 0.000000E+00 0.155122E-18
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362511E+04
300.000 11.8044 0.10000E+14 0.13209E-22 0.771461E+01 -0.310242E-18 0.000000E+00
-0.930725E-18 0.771461E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183294E+03
0.711981E-04 Max error
Iteration number: 23
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 -0.13026E-25 0.898850E-02 0.000000E+00 0.155122E-18
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362511E+04
300.000 11.8044 0.10000E+14 -0.17061E-23 0.771461E+01 -0.310242E-18 0.000000E+00
-0.310242E-18 0.771461E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183294E+03
0.299200E-04 Max error
Iteration number: 24
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 -0.13026E-25 0.898850E-02 0.000000E+00 0.155122E-18
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362511E+04
300.000 11.8044 0.10000E+14 0.16285E-23 0.771461E+01 -0.310242E-18 0.000000E+00
-0.620483E-18 0.771461E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183294E+03
0.137780E-04 Max error
Iteration number: 25
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 -0.13026E-25 0.898850E-02 0.000000E+00 0.155122E-18
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362511E+04
300.000 11.8044 0.10000E+14 -0.11632E-22 0.771461E+01 -0.310242E-18 0.000000E+00
-0.620483E-18 0.771461E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183294E+03
0.579483E-05 Max error
Iteration number: 26
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 -0.13026E-25 0.898850E-02 0.000000E+00 0.155122E-18
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362511E+04
300.000 11.8044 0.10000E+14 -0.11581E-22 0.771461E+01 -0.310242E-18 0.000000E+00
-0.620483E-18 0.771461E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183294E+03
0.266626E-05 Max error
Iteration number: 27
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 -0.13026E-25 0.898850E-02 0.000000E+00 0.155122E-18
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362511E+04
300.000 11.8044 0.10000E+14 -0.11581E-22 0.771461E+01 -0.310242E-18 0.000000E+00
-0.620483E-18 0.771461E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183294E+03
0.112231E-05 Max error
Iteration number: 28
=============================================================================================
Temp Fermi Hole density Population SR Hole mobility
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
=============================================================================================
100.000 11.5176 0.99999E+13 -0.13026E-25 0.898850E-02 0.000000E+00 0.155122E-18
0.000000E+00 0.898850E-02 0.000000E+00
0.000000E+00 0.000000E+00 0.362511E+04
300.000 11.8044 0.10000E+14 -0.11581E-22 0.771461E+01 -0.310242E-18 0.000000E+00
-0.620483E-18 0.771461E+01 0.000000E+00
0.000000E+00 0.000000E+00 0.183294E+03
0.515974E-06 Max error
Unfolding on the coarse grid
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
@ -564,21 +702,21 @@
Electron-Phonon interpolation
ephwann : 11.39s CPU 11.90s WALL ( 1 calls)
ep-interp : 7.59s CPU 8.08s WALL ( 162 calls)
ephwann : 18.79s CPU 19.67s WALL ( 1 calls)
ep-interp : 14.73s CPU 15.59s WALL ( 162 calls)
DynW2B : 0.01s CPU 0.01s WALL ( 162 calls)
HamW2B : 1.41s CPU 1.43s WALL ( 21909 calls)
ephW2Bp : 1.80s CPU 2.22s WALL ( 162 calls)
ephW2B : 0.07s CPU 0.07s WALL ( 351 calls)
print_ibte : 0.12s CPU 0.13s WALL ( 162 calls)
vmewan2bloch : 0.08s CPU 0.09s WALL ( 864 calls)
vmewan2bloch : 0.08s CPU 0.09s WALL ( 864 calls)
DynW2B : 0.02s CPU 0.02s WALL ( 162 calls)
HamW2B : 2.79s CPU 2.82s WALL ( 43491 calls)
ephW2Bp : 3.13s CPU 3.88s WALL ( 162 calls)
ephW2B : 0.10s CPU 0.11s WALL ( 583 calls)
print_ibte : 0.08s CPU 0.11s WALL ( 162 calls)
vmewan2bloch : 0.16s CPU 0.16s WALL ( 1328 calls)
vmewan2bloch : 0.16s CPU 0.16s WALL ( 1328 calls)
kpoint_paral : 0.00s CPU 0.00s WALL ( 1 calls)
Total program execution
EPW : 11.39s CPU 11.90s WALL
EPW : 18.79s CPU 19.67s WALL
Please consider citing:

2843
test-suite/epw_mob_polar/benchmark.out.git.inp=epw3.in.args=5
View File

File diff suppressed because it is too large Load Diff

1
test-suite/epw_mob_polar/epw1.in
View File

@ -17,6 +17,7 @@
etf_mem = 1
vme = .true.
lpolar = .true.
lifc = .false.
asr_typ = 'simple'

1
test-suite/epw_mob_polar/epw2.in
View File

@ -33,6 +33,7 @@
restart_freq = 50
selecqread = .false.
lpolar = .true.
etf_mem = 1
vme = .true.

1
test-suite/epw_mob_polar/epw3.in
View File

@ -33,6 +33,7 @@
restart_freq = 50
selecqread = .false.
lpolar = .true.
etf_mem = 1
vme = .true.