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Program PWSCF v.6.5 starts on 5Apr2020 at 3:19:48
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 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Fft bands division: nmany = 1
Reading input from cluster_gs50.in
Warning: card &IONS ignored
Warning: card / ignored
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file N.pbe-kjpaw.UPF: wavefunction(s) 2P renormalized
gamma-point specific algorithms are used
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 571 571 143 20626 20626 2596
Max 574 574 146 20632 20632 2602
Sum 2289 2289 577 82519 82519 10395
bravais-lattice index = 1
lattice parameter (alat) = 12.0000 a.u.
unit-cell volume = 1728.0000 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for N read from file:
/home/degironc/Dropbox/HOME/QE/gitlab/fork/q-e/test-suite/..//pseudo/N.pbe-kjpaw.UPF
MD5 check sum: 5f9733fda631a654e402ab8de17a7a3d
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1085 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for H read from file:
/home/degironc/Dropbox/HOME/QE/gitlab/fork/q-e/test-suite/..//pseudo/H.pbe-kjpaw.UPF
MD5 check sum: a225a3f3a1be5237eb8f6a7e61cbb4ee
Pseudo is Projector augmented-wave, Zval = 1.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: PSQ
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
N 5.00 1.00000 N ( 1.00)
H 1.00 1.00000 H ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 H tau( 2) = ( 0.0833333 0.0833333 0.0833333 )
3 H tau( 3) = ( -0.0833333 -0.0833333 0.0833333 )
4 H tau( 4) = ( -0.0833333 0.0833333 -0.0833333 )
5 H tau( 5) = ( 0.0833333 -0.0833333 -0.0833333 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 41260 G-vectors FFT dimensions: ( 60, 60, 60)
Beta functions are smoothed
Estimated max dynamical RAM per process > 18.33 MB
Estimated total dynamical RAM > 73.32 MB
FILTER : a= 22.00, nn= 16, filter(1.1d0)= 0.01895259, filter(1.1d0/3)= 0.99999998, filter(1.2d0)= 0.00164553, filter(1.2d0/3)= 0.99999980
809 3.1711358973488091 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
808 3.1317434145709240 1.3753287397832992E-010 1.2389711478988374E-010 1.1502998553680754E-010 1.2063494647662765E-010
807 3.0928402730731541 1.3753287397832992E-010 1.2389711478988374E-010 1.1502998553680754E-010 1.2063494647662765E-010
806 3.0544203941604779 1.4989731678127782E-010 1.3454226621689713E-010 1.2626888423739047E-010 1.3266499010455846E-010
805 3.0164777746486608 1.4989731678127782E-010 1.3454226621689713E-010 1.2626888423739047E-010 1.3266499010455846E-010
804 2.9790064859262051 3.7765113258814154E-010 3.2996150256536794E-010 2.9946378710121735E-010 3.1218061469218128E-010
803 2.9420006730280051 3.7765113258814154E-010 3.2996150256536794E-010 2.9946378710121735E-010 3.1218061469218128E-010
802 2.9054545537205181 8.2666717915458321E-010 7.1313643879022948E-010 9.6519447989606988E-010 1.0137055639347636E-009
801 2.8693624175982380 8.2666717915458321E-010 7.1313643879022948E-010 9.6519447989606988E-010 1.0137055639347636E-009
800 2.8337186251914761 9.4151375584772268E-010 8.1141227070702371E-010 1.2452350262037726E-009 1.3146683741638299E-009
799 2.7985176070851461 9.4151375584772268E-010 8.1141227070702371E-010 1.2452350262037726E-009 1.3146683741638299E-009
798 2.7637538630485450 3.2685431028411926E-009 2.8104060190159430E-009 2.8803134322075152E-009 3.0072005996473195E-009
797 2.7294219611759520 3.2685431028411926E-009 2.8104060190159430E-009 2.8803134322075152E-009 3.0072005996473195E-009
637 2.5857096593158468 0.0000000000000000 0.0000000000000000
636 2.5535894580629268 2.8061367673970494E-009 2.6787324580723748E-009
635 2.5218682603581501 2.8061367673970494E-009 2.6787324580723748E-009
Check: negative core charge= -0.000002
Initial potential from superposition of free atoms
starting charge 8.99996, renormalised to 8.00000
negative rho (up, down): 5.805E-08 0.000E+00
Starting wfcs are 8 atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 2.4 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 3.941E-05 0.000E+00
total cpu time spent up to now is 3.0 secs
total energy = -31.89259492 Ry
estimated scf accuracy < 2.28407608 Ry
iteration # 2 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
negative rho (up, down): 8.333E-05 0.000E+00
total cpu time spent up to now is 3.6 secs
total energy = -32.49550858 Ry
estimated scf accuracy < 0.70630719 Ry
iteration # 3 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.83E-03, avg # of iterations = 2.0
negative rho (up, down): 1.017E-03 0.000E+00
total cpu time spent up to now is 4.0 secs
total energy = -32.60015611 Ry
estimated scf accuracy < 0.01548221 Ry
iteration # 4 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.94E-04, avg # of iterations = 3.0
negative rho (up, down): 5.742E-04 0.000E+00
total cpu time spent up to now is 4.5 secs
total energy = -32.62918011 Ry
estimated scf accuracy < 0.02225861 Ry
iteration # 5 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.94E-04, avg # of iterations = 1.0
negative rho (up, down): 4.466E-04 0.000E+00
total cpu time spent up to now is 4.9 secs
total energy = -32.62789909 Ry
estimated scf accuracy < 0.00480351 Ry
iteration # 6 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.00E-05, avg # of iterations = 2.0
negative rho (up, down): 4.667E-04 0.000E+00
total cpu time spent up to now is 5.4 secs
total energy = -32.62944542 Ry
estimated scf accuracy < 0.00054851 Ry
iteration # 7 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.86E-06, avg # of iterations = 1.0
negative rho (up, down): 4.750E-04 0.000E+00
total cpu time spent up to now is 5.8 secs
total energy = -32.62951075 Ry
estimated scf accuracy < 0.00000947 Ry
iteration # 8 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.18E-07, avg # of iterations = 3.0
negative rho (up, down): 4.920E-04 0.000E+00
total cpu time spent up to now is 6.3 secs
total energy = -32.62951754 Ry
estimated scf accuracy < 0.00000077 Ry
iteration # 9 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.58E-09, avg # of iterations = 1.0
negative rho (up, down): 4.945E-04 0.000E+00
total cpu time spent up to now is 6.7 secs
total energy = -32.62951752 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 10 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.56E-09, avg # of iterations = 1.0
negative rho (up, down): 4.942E-04 0.000E+00
total cpu time spent up to now is 7.1 secs
total energy = -32.62951751 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 11 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.55E-09, avg # of iterations = 1.0
negative rho (up, down): 4.929E-04 0.000E+00
total cpu time spent up to now is 7.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5198 PWs) bands (ev):
-27.0430 -15.8351 -15.8351 -15.8351 -0.9861 2.4647 2.4647 2.4647
highest occupied, lowest unoccupied level (ev): -15.8351 -0.9861
! total energy = -32.62951748 Ry
total all-electron energy = -113.928319 Ry
estimated scf accuracy < 0.00000007 Ry
The total energy is the sum of the following terms:
one-electron contribution = -48.70531171 Ry
hartree contribution = 24.16897818 Ry
xc contribution = -8.20988732 Ry
ewald contribution = 8.44118559 Ry
one-center paw contrib. = -8.32448222 Ry
convergence has been achieved in 11 iterations
negative rho (up, down): 4.929E-04 0.000E+00
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.15056862 0.15056862 0.15056862
atom 3 type 2 force = -0.15056862 -0.15056862 0.15056862
atom 4 type 2 force = -0.15056862 0.15056862 -0.15056862
atom 5 type 2 force = 0.15056862 -0.15056862 -0.15056862
Total force = 0.521585 Total SCF correction = 0.000148
Computing stress (Cartesian axis) and pressure
negative rho (up, down): 4.929E-04 0.000E+00
total stress (Ry/bohr**3) (kbar) P= 42.01
0.00028556 0.00000000 0.00000000 42.01 0.00 0.00
0.00000000 0.00028556 0.00000000 0.00 42.01 0.00
0.00000000 0.00000000 0.00028556 0.00 0.00 42.01
Writing output data file ./pwscf.save/
init_run : 0.67s CPU 0.91s WALL ( 1 calls)
electrons : 3.63s CPU 4.99s WALL ( 1 calls)
forces : 0.22s CPU 0.29s WALL ( 1 calls)
stress : 0.40s CPU 0.53s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.23s CPU 0.31s WALL ( 1 calls)
hinit0 : 0.36s CPU 0.48s WALL ( 1 calls)
Called by electrons:
c_bands : 0.94s CPU 1.36s WALL ( 11 calls)
sum_band : 0.44s CPU 0.64s WALL ( 11 calls)
v_of_rho : 0.99s CPU 1.25s WALL ( 12 calls)
newd : 0.24s CPU 0.31s WALL ( 12 calls)
PAW_pot : 0.99s CPU 1.31s WALL ( 12 calls)
mix_rho : 0.11s CPU 0.16s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.04s WALL ( 23 calls)
regterg : 0.90s CPU 1.30s WALL ( 11 calls)
Called by *egterg:
rdiaghg : 0.01s CPU 0.01s WALL ( 31 calls)
h_psi : 0.75s CPU 1.12s WALL ( 32 calls)
s_psi : 0.01s CPU 0.02s WALL ( 32 calls)
g_psi : 0.01s CPU 0.00s WALL ( 20 calls)
Called by h_psi:
h_psi:calbec : 0.06s CPU 0.08s WALL ( 32 calls)
vloc_psi : 0.68s CPU 1.00s WALL ( 32 calls)
add_vuspsi : 0.01s CPU 0.03s WALL ( 32 calls)
General routines
calbec : 0.08s CPU 0.11s WALL ( 48 calls)
fft : 0.64s CPU 0.84s WALL ( 128 calls)
ffts : 0.05s CPU 0.07s WALL ( 11 calls)
fftw : 0.76s CPU 1.08s WALL ( 286 calls)
Parallel routines
fft_scatt_xy : 0.12s CPU 0.18s WALL ( 425 calls)
fft_scatt_yz : 0.91s CPU 1.14s WALL ( 425 calls)
PWSCF : 6.05s CPU 8.32s WALL
This run was terminated on: 3:19:56 5Apr2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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