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quantum-espresso/PW/examples/EXX_example/reference/o.gaupbe.1nlcc.out-80

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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:41:48
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);
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
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 = 1
number of atomic types = 1
number of electrons = 6.00 (up: 4.00, down: 2.00)
number of Kohn-Sham states= 4
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 320.0000 Ry
convergence threshold = 5.0E-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/OPBE1nlcc.RRKJ3
MD5 check sum: 98aaa840951d4fb4252d2544928e2f2f
Pseudo is Norm-conserving + core correction, Zval = 6.0
RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
atomic species valence mass pseudopotential
O 6.00 16.00000 ( 1.00)
Starting magnetic structure
atomic species magnetization
O 0.200
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Estimated max dynamical RAM per process > 66.92Mb
Estimated total allocated dynamical RAM > 267.69Mb
Generating pointlists ...
new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000167 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.000329
Check: negative starting charge=(component2): -0.000219
starting charge 6.00000, renormalised to 6.00000
negative rho (up, down): 3.292E-04 2.194E-04
Starting wfc are 4 randomized atomic wfcs
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 26.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 4.531E-05 3.906E-05
total cpu time spent up to now is 1.3 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-24.3436 -9.3506 -9.3505 -9.3490
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-22.3559 -7.5319 -7.5258 -7.5234
highest occupied, lowest unoccupied level (ev): -7.5319 -7.5258
total energy = -33.74791411 Ry
Harris-Foulkes estimate = -33.71089232 Ry
estimated scf accuracy < 0.08119133 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.35E-03, avg # of iterations = 1.5
negative rho (up, down): 1.454E-07 3.537E-07
total cpu time spent up to now is 1.8 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-24.9121 -10.3964 -10.3958 -8.9185
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-21.8668 -7.4463 -6.8959 -6.8896
highest occupied, lowest unoccupied level (ev): -7.4463 -6.8959
total energy = -33.76087932 Ry
Harris-Foulkes estimate = -33.75261368 Ry
estimated scf accuracy < 0.00682617 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.01 Bohr mag/cell
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.14E-04, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 5.9974 magn: 1.9998 constr: 0.0000
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-24.9613 -10.6357 -10.6352 -8.5740
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-21.3136 -7.2515 -6.2488 -6.2407
highest occupied, lowest unoccupied level (ev): -7.2515 -6.2488
! total energy = -33.76217431 Ry
Harris-Foulkes estimate = -33.76199144 Ry
estimated scf accuracy < 0.00017288 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
convergence has been achieved in 3 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 2.8 secs
per-process dynamical memory: 30.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.14E-04, avg # of iterations = 2.0
total cpu time spent up to now is 4.0 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-28.6571 -13.3290 -13.3283 -11.1248
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-24.2780 -9.7882 -5.2561 -5.2524
highest occupied, lowest unoccupied level (ev): -9.7882 -5.2561
total energy = -33.62906453 Ry
Harris-Foulkes estimate = -33.63099948 Ry
estimated scf accuracy < 0.00107205 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-05, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 5.9984 magn: 1.9998 constr: 0.0000
total cpu time spent up to now is 5.3 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-28.2650 -12.9567 -12.9561 -10.7314
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-23.8900 -9.4197 -4.9245 -4.9214
highest occupied, lowest unoccupied level (ev): -9.4197 -4.9245
! total energy = -33.62926169 Ry
Harris-Foulkes estimate = -33.62944973 Ry
estimated scf accuracy < 0.00016534 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.02 Bohr mag/cell
convergence has been achieved in 2 iterations
!! total energy = -33.62937117 Ry
Harris-Foulkes estimate = -33.62955921 Ry
est. exchange err (dexx) = 0.00010948 Ry
- averaged Fock potential = 2.12186279 Ry
+ Fock energy = -1.06405043 Ry
EXX self-consistency reached
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000212
Writing output data file o.save
init_run : 0.57s CPU 0.74s WALL ( 1 calls)
electrons : 3.24s CPU 4.01s WALL ( 2 calls)
forces : 0.40s CPU 0.50s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.34s CPU 0.44s WALL ( 1 calls)
Called by electrons:
c_bands : 1.42s CPU 1.82s WALL ( 5 calls)
sum_band : 0.18s CPU 0.20s WALL ( 5 calls)
v_of_rho : 2.10s CPU 2.50s WALL ( 7 calls)
mix_rho : 0.06s CPU 0.09s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.02s WALL ( 30 calls)
regterg : 1.40s CPU 1.79s WALL ( 10 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1.40s CPU 1.78s WALL ( 29 calls)
g_psi : 0.00s CPU 0.00s WALL ( 17 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 25 calls)
Called by h_psi:
h_psi:pot : 0.32s CPU 0.39s WALL ( 29 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 29 calls)
vloc_psi : 0.31s CPU 0.38s WALL ( 29 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 29 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 43 calls)
fft : 0.72s CPU 1.00s WALL ( 154 calls)
fftw : 0.32s CPU 0.40s WALL ( 134 calls)
fftc : 0.81s CPU 1.02s WALL ( 170 calls)
fftcw : 0.26s CPU 0.36s WALL ( 88 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 0.97s CPU 1.58s WALL ( 546 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.06s CPU 0.07s WALL ( 2 calls)
vexx : 1.07s CPU 1.38s WALL ( 12 calls)
exxenergy : 0.27s CPU 0.35s WALL ( 3 calls)
PWSCF : 4.96s CPU 6.19s WALL
This run was terminated on: 17:41:55 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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