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quantum-espresso/PW/examples/EXX_example/reference/n2.pbe0.1nlcc.out-80

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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:40:21
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 = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
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 = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
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 0.8 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 1.1 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 1.4 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 1.6 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 = 5.0
total cpu time spent up to now is 4.6 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.8737 -14.8873 -12.4160 -12.4160 -11.3915 -0.6106 0.0252 0.0252
highest occupied, lowest unoccupied level (ev): -11.3915 -0.6106
total energy = -42.03041159 Ry
Harris-Foulkes estimate = -42.03100124 Ry
estimated scf accuracy < 0.00094538 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.45E-06, avg # of iterations = 2.0
total cpu time spent up to now is 5.9 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.9830 -14.9964 -12.5088 -12.5088 -11.5062 -0.6126 -0.0584 -0.0584
highest occupied, lowest unoccupied level (ev): -11.5062 -0.6126
total energy = -42.03052235 Ry
Harris-Foulkes estimate = -42.03059330 Ry
estimated scf accuracy < 0.00010384 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-06, avg # of iterations = 2.0
total cpu time spent up to now is 7.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-30.9144 -14.9493 -12.4572 -12.4572 -11.4553 -0.6116 -0.0206 -0.0206
highest occupied, lowest unoccupied level (ev): -11.4553 -0.6116
! total energy = -42.03050698 Ry
Harris-Foulkes estimate = -42.03057567 Ry
estimated scf accuracy < 0.00007763 Ry
convergence has been achieved in 3 iterations
total energy = -42.03076963 Ry
Harris-Foulkes estimate = -42.03083832 Ry
est. exchange err (dexx) = 0.00026265 Ry
- averaged Fock potential = 4.46485321 Ry
+ Fock energy = -2.23339137 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 7.5 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 = 1.04E-06, avg # of iterations = 3.0
total cpu time spent up to now is 9.4 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.9271 -14.9544 -12.4543 -12.4543 -11.4660 -0.6114 -0.0091 -0.0091
highest occupied, lowest unoccupied level (ev): -11.4660 -0.6114
total energy = -42.03058338 Ry
Harris-Foulkes estimate = -42.03093037 Ry
estimated scf accuracy < 0.00042476 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.25E-06, avg # of iterations = 2.0
total cpu time spent up to now is 10.8 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.9264 -14.9537 -12.4536 -12.4536 -11.4635 -0.6113 -0.0081 -0.0081
highest occupied, lowest unoccupied level (ev): -11.4635 -0.6113
total energy = -42.03063461 Ry
Harris-Foulkes estimate = -42.03108979 Ry
estimated scf accuracy < 0.00108600 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.25E-06, avg # of iterations = 2.0
total cpu time spent up to now is 12.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-30.9254 -14.9513 -12.4524 -12.4524 -11.4645 -0.6113 -0.0080 -0.0080
highest occupied, lowest unoccupied level (ev): -11.4645 -0.6113
! total energy = -42.03082671 Ry
Harris-Foulkes estimate = -42.03082675 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 3 iterations
!! total energy = -42.03083258 Ry
Harris-Foulkes estimate = -42.03083262 Ry
est. exchange err (dexx) = 0.00000587 Ry
- averaged Fock potential = 4.46717473 Ry
+ Fock energy = -2.23378923 Ry
EXX self-consistency reached
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.02085230 -0.02085230 -0.02085230
atom 2 type 1 force = 0.02085230 0.02085230 0.02085230
Total force = 0.051077 Total SCF correction = 0.000178
Writing output data file n2.save
init_run : 0.35s CPU 0.43s WALL ( 1 calls)
electrons : 8.03s CPU 10.92s WALL ( 3 calls)
forces : 0.22s CPU 0.25s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.15s CPU 0.19s WALL ( 1 calls)
Called by electrons:
c_bands : 6.56s CPU 9.00s WALL ( 10 calls)
sum_band : 0.23s CPU 0.32s WALL ( 10 calls)
v_of_rho : 1.34s CPU 1.73s WALL ( 12 calls)
mix_rho : 0.07s CPU 0.08s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.02s WALL ( 26 calls)
regterg : 6.52s CPU 8.96s WALL ( 10 calls)
Called by sum_band:
Called by *egterg:
h_psi : 6.38s CPU 8.80s WALL ( 40 calls)
g_psi : 0.00s CPU 0.00s WALL ( 29 calls)
rdiaghg : 0.00s CPU 0.01s WALL ( 37 calls)
Called by h_psi:
h_psi:pot : 0.70s CPU 1.01s WALL ( 40 calls)
h_psi:calbec : 0.05s CPU 0.06s WALL ( 40 calls)
vloc_psi : 0.64s CPU 0.92s WALL ( 40 calls)
add_vuspsi : 0.01s CPU 0.03s WALL ( 40 calls)
General routines
calbec : 0.05s CPU 0.07s WALL ( 49 calls)
fft : 0.61s CPU 0.96s WALL ( 137 calls)
fftw : 0.66s CPU 0.95s WALL ( 298 calls)
fftc : 4.27s CPU 6.04s WALL ( 939 calls)
fftcw : 0.58s CPU 0.84s WALL ( 241 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 2.77s CPU 4.98s WALL ( 1615 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.07s CPU 0.10s WALL ( 3 calls)
vexx : 5.67s CPU 7.79s WALL ( 22 calls)
exxenergy : 0.58s CPU 0.77s WALL ( 5 calls)
PWSCF : 9.49s CPU 12.79s WALL
This run was terminated on: 17:40:34 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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