scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/test-suite/epw_plrn/benchmark.out.git.inp=epw2....

389 lines
19 KiB
Plaintext
Raw Permalink Blame History

``:oss/
`.+s+. .+ys--yh+ `./ss+.
-sh//yy+` +yy +yy -+h+-oyy
-yh- .oyy/.-sh. .syo-.:sy- /yh
`.-.` `yh+ -oyyyo. `/syys: oys `.`
`/+ssys+-` `sh+ ` oys` .:osyo`
-yh- ./syyooyo` .sys+/oyo--yh/
`yy+ .-:-. `-/+/:` -sh-
/yh. oys
``..---hho---------` .---------..` `.-----.` -hd+---.
`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
-yh- ```````````````` ````````` `` `` oys
-+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 13:46:49
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
34505 MiB available memory on the printing compute node when the environment starts
Reading input from epw2.in
No temperature supplied. Setting temps(:) to 300 K.
------------------------------------------------------------------------
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
-------------------------------------------------------------------
Using lif.ukk from disk
-------------------------------------------------------------------
Symmetries of Bravais lattice: 48
Symmetries of crystal: 48
Do not need to read .epb files; read .fmt files
Computes the analytic long-range interaction for polar materials [lpolar]
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 93
Number of WS vectors for phonons 93
Number of WS vectors for electron-phonon 93
Maximum number of cores for efficient parallelization 558
Results may improve by using use_ws == .TRUE.
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 51Mb
VmPeak = 3743Mb
===================================================================
Using uniform q-mesh: 8 8 8
Size of q point mesh for interpolation: 512
Using uniform k-mesh: 8 8 8
Size of k point mesh for interpolation: 1024
Max number of k points per pool: 256
Fermi energy coarse grid = 0.487315 eV
Skipping the first 1 bands:
The Fermi level will be determined with 6.00000 electrons
Fermi energy is calculated from the fine k-mesh: Ef = 0.626021 eV
===================================================================
ibndmin = 1 ebndmin = -2.574 eV
ibndmax = 3 ebndmax = 0.487 eV
Number of ep-matrix elements per pool : 6912 ~= 54.00 Kb (@ 8 bytes/ DP)
fsthick not working in polaron module, selecting all the k/q points.
The hole polaron is calculated.
===================================================================
Use the band from 1 to 3 total 3
Including bands: 1 2 3
Use the band from 1 to 3 total 3 in saving g
Gathering eigenvalues of 3 bands and 512 k points
The band extremes are at band 3
Fermi Energy is 0.4873154 (eV) located at kpoint 1 0.000 0.000 0.000 band 3
Allocating arrays and open files.
Polaron wavefunction calculation starts with k points 512, q points 512 and KS band 3
The index of Gamma point in k grid is 1 and q grid IS 1
Finding the index of -k for each k point.
Checking the k + q is included in the mesh grid for each k and q.
End of plrn_prepare
Progression iq (fine) = 100/ 512
Progression iq (fine) = 200/ 512
Progression iq (fine) = 300/ 512
Progression iq (fine) = 400/ 512
Progression iq (fine) = 500/ 512
Initializing polaron wavefunction using Gaussian wave packet with a width of 1.000000E-01
centered at k= 0.000000 0.000000 0.000000
Starting the SCF cycles
Using parallel iterative diagonalization
Diagonalizing polaron Hamiltonian with a threshold of 1.000000E-07
Please check the results are convergent with this value
Starting the self-consistent process
--------------------------------------------------------------------------------
iter Eigval/eV Phonon/eV Electron/eV Formation/eV Error/eV
Adaptive threshold on iterative diagonalization activated:
threshold, # iterations, eigenvalue(Ry)
0.100000E-03 5 -0.824615E-01
0.695193E-04 1 -0.827024E-01
0.483293E-04 1 -0.827159E-01
0.335982E-04 1 -0.827285E-01
0.233572E-04 1 -0.827395E-01
0.162378E-04 1 -0.827496E-01
0.112884E-04 1 -0.827588E-01
0.784760E-05 1 -0.827672E-01
0.545559E-05 3 -0.828303E-01
0.379269E-05 1 -0.828510E-01
0.263665E-05 1 -0.828510E-01
0.183298E-05 1 -0.828510E-01
0.127427E-05 1 -0.828510E-01
0.885867E-06 1 -0.828510E-01
0.615848E-06 1 -0.828511E-01
0.428133E-06 1 -0.828511E-01
0.297635E-06 1 -0.828511E-01
0.206914E-06 1 -0.828511E-01
0.143845E-06 1 -0.828511E-01
0.100000E-06 1 -0.828512E-01
1 0.1127E+01 -0.3403E+00 -0.4924E+00 0.1522E+00 0.2592E+00
Adaptive threshold on iterative diagonalization activated:
threshold, # iterations, eigenvalue(Ry)
0.100000E-03 3 -0.300299E+00
0.695193E-04 1 -0.299994E+00
0.483293E-04 1 -0.299993E+00
0.335982E-04 1 -0.299993E+00
0.233572E-04 1 -0.299993E+00
0.162378E-04 1 -0.299993E+00
0.112884E-04 1 -0.299993E+00
0.784760E-05 1 -0.299993E+00
0.545559E-05 1 -0.299993E+00
0.379269E-05 1 -0.299993E+00
0.263665E-05 1 -0.299993E+00
0.183298E-05 1 -0.299993E+00
0.127427E-05 1 -0.299993E+00
0.885867E-06 1 -0.299993E+00
0.615848E-06 1 -0.299993E+00
0.428133E-06 1 -0.299993E+00
0.297635E-06 1 -0.299993E+00
0.206914E-06 1 -0.299993E+00
0.143845E-06 1 -0.299993E+00
0.100000E-06 1 -0.299993E+00
2 0.4082E+01 -0.2134E+01 -0.8261E+00 -0.1308E+01 0.5400E+00
Adaptive threshold on iterative diagonalization activated:
threshold, # iterations, eigenvalue(Ry)
0.100000E-03 2 -0.358410E+00
0.695193E-04 1 -0.358368E+00
0.483293E-04 1 -0.358365E+00
0.335982E-04 1 -0.358366E+00
0.233572E-04 1 -0.358366E+00
0.162378E-04 1 -0.358366E+00
0.112884E-04 1 -0.358366E+00
0.784760E-05 1 -0.358366E+00
0.545559E-05 1 -0.358366E+00
0.379269E-05 1 -0.358366E+00
0.263665E-05 1 -0.358366E+00
0.183298E-05 1 -0.358366E+00
0.127427E-05 1 -0.358366E+00
0.885867E-06 1 -0.358366E+00
0.615848E-06 1 -0.358366E+00
0.428133E-06 1 -0.358366E+00
0.297635E-06 1 -0.358366E+00
0.206914E-06 1 -0.358366E+00
0.143845E-06 1 -0.358366E+00
0.100000E-06 1 -0.358366E+00
3 0.4876E+01 -0.2849E+01 -0.8774E+00 -0.1972E+01 0.1392E+00
Adaptive threshold on iterative diagonalization activated:
threshold, # iterations, eigenvalue(Ry)
0.100000E-03 1 -0.362633E+00
0.695193E-04 1 -0.362628E+00
0.483293E-04 1 -0.362629E+00
0.335982E-04 1 -0.362629E+00
0.233572E-04 1 -0.362629E+00
0.162378E-04 1 -0.362629E+00
0.112884E-04 1 -0.362629E+00
0.784760E-05 1 -0.362629E+00
0.545559E-05 1 -0.362629E+00
0.379269E-05 1 -0.362629E+00
0.263665E-05 1 -0.362629E+00
0.183298E-05 1 -0.362629E+00
0.127427E-05 1 -0.362629E+00
0.885867E-06 1 -0.362629E+00
0.615848E-06 1 -0.362629E+00
0.428133E-06 1 -0.362629E+00
0.297635E-06 1 -0.362629E+00
0.206914E-06 1 -0.362629E+00
0.143845E-06 1 -0.362629E+00
0.100000E-06 1 -0.362629E+00
4 0.4934E+01 -0.2907E+01 -0.8790E+00 -0.2028E+01 0.1116E-01
Adaptive threshold on iterative diagonalization activated:
threshold, # iterations, eigenvalue(Ry)
0.100000E-03 1 -0.362739E+00
0.695193E-04 1 -0.362739E+00
0.483293E-04 1 -0.362739E+00
0.335982E-04 1 -0.362739E+00
0.233572E-04 1 -0.362739E+00
0.162378E-04 1 -0.362739E+00
0.112884E-04 1 -0.362739E+00
0.784760E-05 1 -0.362739E+00
0.545559E-05 1 -0.362739E+00
0.379269E-05 1 -0.362739E+00
0.263665E-05 1 -0.362739E+00
0.183298E-05 1 -0.362739E+00
0.127427E-05 1 -0.362739E+00
0.885867E-06 1 -0.362739E+00
0.615848E-06 1 -0.362739E+00
0.428133E-06 1 -0.362739E+00
0.297635E-06 1 -0.362739E+00
0.206914E-06 1 -0.362739E+00
0.143845E-06 1 -0.362739E+00
0.100000E-06 1 -0.362739E+00
5 0.4935E+01 -0.2908E+01 -0.8790E+00 -0.2029E+01 0.3229E-03
--------------------------------------------------------------------------------
End of self-consistent cycle
Eigenvalue (eV): 4.9353126
Phonon part (eV): -2.9080877
Electron part (eV): 0.8789712
Formation Energy (eV): -2.0291166
Calculating density of states to save in dos.plrn
Generating the polaron wavefunction in Wannier basis to save in Amp.plrn
Generating the ionic displacements to save in dtau.plrn and dtau.plrn.xsf
======================== Polaron Timers ===========================
main_prln : 8.05s CPU 14.47s WALL ( 1 calls)
find_k+q : 1.24s CPU 3.37s WALL ( 1654528 calls)
plrn_prepare : 0.11s CPU 0.30s WALL ( 1 calls)
write_files : 0.01s CPU 0.01s WALL ( 1 calls)
Bqu_tran : 0.38s CPU 0.38s WALL ( 1 calls)
Ank_trans : 0.01s CPU 0.01s WALL ( 1 calls)
cal_E_Form : 0.00s CPU 0.00s WALL ( 5 calls)
DiagonH : 0.97s CPU 1.02s WALL ( 5 calls)
Setup_H : 1.88s CPU 4.58s WALL ( 5 calls)
read_gmat : 0.04s CPU 0.09s WALL ( 2560 calls)
HOffDiagTerm : 0.35s CPU 0.87s WALL ( 983040 calls)
HdiagTerm : 0.31s CPU 0.76s WALL ( 983040 calls)
cegterg : 0.74s CPU 0.78s WALL ( 100 calls)
cegterg:init : 0.03s CPU 0.03s WALL ( 100 calls)
cegterg:diag : 0.00s CPU 0.00s WALL ( 209 calls)
cegterg:upda : 0.00s CPU 0.00s WALL ( 109 calls)
cegterg:over : 0.03s CPU 0.03s WALL ( 109 calls)
cegterg:last : 0.00s CPU 0.00s WALL ( 100 calls)
ik_l2g : 0.91s CPU 2.46s WALL ( 3691136 calls)
cal_bqu : 4.98s CPU 8.65s WALL ( 6 calls)
init_Ank : 0.00s CPU 0.00s WALL ( 1 calls)
find_EVBM : 0.00s CPU 0.00s WALL ( 1 calls)
re_omega : 0.22s CPU 0.22s WALL ( 1 calls)
cal_hpsi : 0.68s CPU 0.72s WALL ( 209 calls)
===================================================================
===================================================================
Memory usage: VmHWM = 119Mb
VmPeak = 3833Mb
===================================================================
Unfolding on the coarse grid
elphon_wrap : 0.01s CPU 0.01s WALL ( 1 calls)
INITIALIZATION:
Electron-Phonon interpolation
ephwann : 23.25s CPU 30.71s WALL ( 1 calls)
ep-interp : 14.94s CPU 15.79s WALL ( 512 calls)
DynW2B : 3.51s CPU 3.59s WALL ( 4608 calls)
HamW2B : 0.90s CPU 0.95s WALL ( 131456 calls)
ephW2Bp : 0.16s CPU 0.40s WALL ( 512 calls)
ephW2B : 9.43s CPU 9.78s WALL ( 65536 calls)
vmewan2bloch : 1.86s CPU 1.95s WALL ( 131072 calls)
vmewan2bloch : 1.86s CPU 1.95s WALL ( 131072 calls)
Total program execution
EPW : 23.26s CPU 30.73s 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 [plrn] input, please consider also citing
W. H. Sio et al, Phys. Rev. B 99, 235139 (2019)
W. H. Sio et al, Phys. Rev. Lett. 122, 246403 (2019)
For your convenience, this information is also reported in the
functionality-dependent EPW.bib file.
===============================================================================
Reference in New Issue View Git Blame Copy Permalink