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/PW/examples/EXX_example/reference/n2.gaupbe.1nlcc.out-80

398 lines
14 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:42:10
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);
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
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
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
IMPORTANT: XC functional enforced from input :
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
Message from routine setup :
BEWARE: nonlinear core correction is not consistent with hybrid XC
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q points same as grid of k-points
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
bravais-lattice index = 1
lattice parameter (alat) = 12.0000 a.u.
unit-cell volume = 1728.0000 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 1.0E-04
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
EXX-fraction = 0.24
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 read from file:
/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/NPBE1nlcc.RRKJ3
MD5 check sum: 8c9de74fd816ad51f11d6d02916f6c56
Pseudo is Norm-conserving + core correction, Zval = 5.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
Using radial grid of 1085 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
atomic species valence mass pseudopotential
N 5.00 16.00000 ( 1.00)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 N tau( 1) = ( 0.0499045 0.0499045 0.0499045 )
2 N tau( 2) = ( -0.0499045 -0.0499045 -0.0499045 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Estimated max dynamical RAM per process > 57.80Mb
Estimated total allocated dynamical RAM > 231.20Mb
Check: negative/imaginary core charge= -0.000107 0.000000
Initial potential from superposition of free atoms
starting charge 9.99999, renormalised to 10.00000
negative rho (up, down): 3.460E-05 0.000E+00
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.5 secs
per-process dynamical memory: 23.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
negative rho (up, down): 5.276E-06 0.000E+00
total cpu time spent up to now is 0.9 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.5763 -14.4397 -12.6922 -12.6920 -11.6511 -2.7984 -2.7981 -1.2792
highest occupied, lowest unoccupied level (ev): -11.6511 -2.7984
total energy = -42.85244531 Ry
Harris-Foulkes estimate = -42.94329278 Ry
estimated scf accuracy < 0.14894834 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.49E-03, avg # of iterations = 2.0
negative rho (up, down): 1.228E-08 0.000E+00
total cpu time spent up to now is 1.2 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-26.9661 -12.3417 -10.3686 -10.3686 -9.1630 -1.2160 -0.8778 -0.8776
highest occupied, lowest unoccupied level (ev): -9.1630 -1.2160
total energy = -42.87860402 Ry
Harris-Foulkes estimate = -42.88433601 Ry
estimated scf accuracy < 0.00975101 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.75E-05, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-27.7971 -12.8584 -11.0274 -11.0274 -9.6949 -1.4054 -1.4054 -1.2307
highest occupied, lowest unoccupied level (ev): -9.6949 -1.4054
total energy = -42.88040410 Ry
Harris-Foulkes estimate = -42.88063547 Ry
estimated scf accuracy < 0.00048222 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.82E-06, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-27.6553 -12.7754 -10.9480 -10.9480 -9.5883 -1.3414 -1.3413 -1.2268
highest occupied, lowest unoccupied level (ev): -9.5883 -1.3414
! total energy = -42.88046688 Ry
Harris-Foulkes estimate = -42.88047066 Ry
estimated scf accuracy < 0.00000622 Ry
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 2.1 secs
per-process dynamical memory: 29.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.82E-06, avg # of iterations = 4.0
total cpu time spent up to now is 4.3 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-31.0463 -15.2521 -12.8636 -12.8636 -11.8238 -1.1742 -0.9152 -0.9152
highest occupied, lowest unoccupied level (ev): -11.8238 -1.1742
total energy = -42.59659125 Ry
Harris-Foulkes estimate = -42.59797951 Ry
estimated scf accuracy < 0.00060853 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.09E-06, avg # of iterations = 2.0
total cpu time spent up to now is 5.7 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.7989 -15.0549 -12.6595 -12.6595 -11.6174 -1.1694 -0.7537 -0.7537
highest occupied, lowest unoccupied level (ev): -11.6174 -1.1694
total energy = -42.59660507 Ry
Harris-Foulkes estimate = -42.59675624 Ry
estimated scf accuracy < 0.00011107 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.11E-06, avg # of iterations = 2.0
total cpu time spent up to now is 7.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-30.8353 -15.0729 -12.6835 -12.6835 -11.6399 -1.1694 -0.7708 -0.7708
highest occupied, lowest unoccupied level (ev): -11.6399 -1.1694
! total energy = -42.59648730 Ry
Harris-Foulkes estimate = -42.59665368 Ry
estimated scf accuracy < 0.00006453 Ry
convergence has been achieved in 3 iterations
total energy = -42.59667193 Ry
Harris-Foulkes estimate = -42.59683831 Ry
est. exchange err (dexx) = 0.00018463 Ry
- averaged Fock potential = 3.21516587 Ry
+ Fock energy = -1.61178190 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 7.4 secs
per-process dynamical memory: 26.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.11E-06, avg # of iterations = 3.0
total cpu time spent up to now is 9.1 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.8253 -15.0765 -12.6847 -12.6847 -11.6610 -1.1686 -0.7546 -0.7546
highest occupied, lowest unoccupied level (ev): -11.6610 -1.1686
total energy = -42.59642288 Ry
Harris-Foulkes estimate = -42.59681229 Ry
estimated scf accuracy < 0.00039855 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.99E-06, avg # of iterations = 2.0
total cpu time spent up to now is 10.5 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.8123 -15.0618 -12.6725 -12.6725 -11.6443 -1.1683 -0.7432 -0.7432
highest occupied, lowest unoccupied level (ev): -11.6443 -1.1683
total energy = -42.59646023 Ry
Harris-Foulkes estimate = -42.59689749 Ry
estimated scf accuracy < 0.00107830 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.99E-06, avg # of iterations = 2.0
total cpu time spent up to now is 11.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-30.8132 -15.0608 -12.6727 -12.6727 -11.6466 -1.1683 -0.7440 -0.7440
highest occupied, lowest unoccupied level (ev): -11.6466 -1.1683
! total energy = -42.59663768 Ry
Harris-Foulkes estimate = -42.59664476 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 3 iterations
!! total energy = -42.59664129 Ry
Harris-Foulkes estimate = -42.59664836 Ry
est. exchange err (dexx) = 0.00000360 Ry
- averaged Fock potential = 3.22411833 Ry
+ Fock energy = -1.61234004 Ry
EXX self-consistency reached
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.02548608 -0.02548608 -0.02548608
atom 2 type 1 force = 0.02548608 0.02548608 0.02548608
Total force = 0.062428 Total SCF correction = 0.000180
Writing output data file n2.save
init_run : 0.38s CPU 0.45s WALL ( 1 calls)
electrons : 8.63s CPU 10.68s WALL ( 3 calls)
forces : 0.26s CPU 0.31s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
potinit : 0.17s CPU 0.19s WALL ( 1 calls)
Called by electrons:
c_bands : 6.90s CPU 8.58s WALL ( 10 calls)
sum_band : 0.22s CPU 0.28s WALL ( 10 calls)
v_of_rho : 1.65s CPU 1.94s WALL ( 12 calls)
mix_rho : 0.06s CPU 0.09s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 26 calls)
regterg : 6.88s CPU 8.55s WALL ( 10 calls)
Called by sum_band:
Called by *egterg:
h_psi : 6.78s CPU 8.42s WALL ( 39 calls)
g_psi : 0.00s CPU 0.00s WALL ( 28 calls)
rdiaghg : 0.00s CPU 0.01s WALL ( 36 calls)
Called by h_psi:
h_psi:pot : 0.80s CPU 1.01s WALL ( 39 calls)
h_psi:calbec : 0.03s CPU 0.05s WALL ( 39 calls)
vloc_psi : 0.74s CPU 0.93s WALL ( 39 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 39 calls)
General routines
calbec : 0.04s CPU 0.06s WALL ( 48 calls)
fft : 0.70s CPU 0.98s WALL ( 137 calls)
fftw : 0.74s CPU 0.93s WALL ( 300 calls)
fftc : 4.40s CPU 5.63s WALL ( 939 calls)
fftcw : 0.56s CPU 0.90s WALL ( 242 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 3.26s CPU 4.98s WALL ( 1618 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.05s CPU 0.08s WALL ( 3 calls)
vexx : 5.98s CPU 7.40s WALL ( 21 calls)
exxenergy : 0.60s CPU 0.74s WALL ( 5 calls)
PWSCF : 10.20s CPU 12.58s WALL
This run was terminated on: 17:42:22 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink