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quantum-espresso/PW/examples/EXX_example/reference/o2.gaupbe.1nlcc.out-80

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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:42:31
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 = 12.00 (up: 7.00, down: 5.00)
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 = 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
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0547706 0.0547706 0.0547706 )
2 O tau( 2) = ( -0.0547706 -0.0547706 -0.0547706 )
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 > 109.15Mb
Estimated total allocated dynamical RAM > 436.60Mb
Generating pointlists ...
new r_m : 0.0783 (alat units) 0.9392 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000243 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.000323
Check: negative starting charge=(component2): -0.000215
starting charge 12.00000, renormalised to 12.00000
negative rho (up, down): 3.227E-04 2.151E-04
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 27.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.64E-04, avg # of iterations = 3.5
negative rho (up, down): 4.955E-05 3.489E-05
total cpu time spent up to now is 1.8 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-32.6923 -20.7799 -14.1739 -13.2354 -13.2354 -6.4849 -6.4849 1.4054
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-30.5093 -18.7553 -12.1688 -11.3460 -11.3460 -4.5457 -4.5457 -1.6747
highest occupied, lowest unoccupied level (ev): -6.4849 -4.5457
total energy = -67.95768707 Ry
Harris-Foulkes estimate = -67.95565441 Ry
estimated scf accuracy < 0.05495672 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 = 4.58E-04, avg # of iterations = 2.0
negative rho (up, down): 3.503E-06 2.069E-06
total cpu time spent up to now is 2.4 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-32.8249 -19.9727 -13.1691 -13.0931 -13.0931 -6.1958 -6.1958 1.5018
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-31.2635 -18.0524 -11.8385 -11.1950 -11.1950 -3.9955 -3.9954 -1.6520
highest occupied, lowest unoccupied level (ev): -6.1958 -3.9955
total energy = -67.96920647 Ry
Harris-Foulkes estimate = -67.96567941 Ry
estimated scf accuracy < 0.00293416 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.03 Bohr mag/cell
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-05, avg # of iterations = 5.5
Magnetic moment per site:
atom: 1 charge: 2.8857 magn: 0.5566 constr: 0.0000
atom: 2 charge: 2.8874 magn: 0.5559 constr: 0.0000
total cpu time spent up to now is 3.0 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-32.6782 -19.9898 -13.0944 -13.0875 -13.0875 -6.2606 -6.2606 -1.7574
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-31.3269 -18.1041 -12.0181 -11.1600 -11.1600 -3.9296 -3.9296 -1.6556
highest occupied, lowest unoccupied level (ev): -6.2606 -3.9296
! total energy = -67.96998179 Ry
Harris-Foulkes estimate = -67.96959227 Ry
estimated scf accuracy < 0.00027622 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.04 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 3.9 secs
per-process dynamical memory: 37.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-05, avg # of iterations = 3.0
total cpu time spent up to now is 7.9 secs
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 band energies (ev):
-36.2147 -23.2598 -15.8239 -15.8239 -15.3463 -8.6508 -8.6508 -1.6737
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
-34.8113 -20.8536 -14.2873 -12.9596 -12.9596 -3.3860 -3.3860 -1.5852
highest occupied, lowest unoccupied level (ev): -8.6508 -3.3860
total energy = -67.64314427 Ry
Harris-Foulkes estimate = -67.64454425 Ry
estimated scf accuracy < 0.00050041 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.17E-06, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 2.8796 magn: 0.5647 constr: 0.0000
atom: 2 charge: 2.8869 magn: 0.5616 constr: 0.0000
total cpu time spent up to now is 11.3 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-36.0347 -23.0702 -15.6558 -15.6558 -15.1479 -8.4815 -8.4815 -1.6630
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-34.6275 -20.6530 -14.0972 -12.7822 -12.7822 -3.2035 -3.2035 -1.5883
highest occupied, lowest unoccupied level (ev): -8.4815 -3.2035
! total energy = -67.64294486 Ry
Harris-Foulkes estimate = -67.64327122 Ry
estimated scf accuracy < 0.00011362 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.07 Bohr mag/cell
convergence has been achieved in 2 iterations
!! total energy = -67.64319328 Ry
Harris-Foulkes estimate = -67.64351964 Ry
est. exchange err (dexx) = 0.00024842 Ry
- averaged Fock potential = 4.18585849 Ry
+ Fock energy = -2.09757826 Ry
EXX self-consistency reached
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.01854131 -0.01854131 -0.01854131
atom 2 type 1 force = 0.01854131 0.01854131 0.01854131
Total force = 0.045417 Total SCF correction = 0.021767
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file o2.save
init_run : 0.65s CPU 0.78s WALL ( 1 calls)
electrons : 7.62s CPU 9.72s WALL ( 2 calls)
forces : 0.45s CPU 0.52s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.06s CPU 0.07s WALL ( 1 calls)
potinit : 0.36s CPU 0.42s WALL ( 1 calls)
Called by electrons:
c_bands : 5.60s CPU 7.20s WALL ( 6 calls)
sum_band : 0.30s CPU 0.42s WALL ( 6 calls)
v_of_rho : 2.16s CPU 2.61s WALL ( 7 calls)
mix_rho : 0.07s CPU 0.09s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.03s WALL ( 34 calls)
regterg : 5.59s CPU 7.16s WALL ( 12 calls)
Called by sum_band:
Called by *egterg:
h_psi : 5.50s CPU 7.06s WALL ( 56 calls)
g_psi : 0.00s CPU 0.00s WALL ( 42 calls)
rdiaghg : 0.00s CPU 0.01s WALL ( 50 calls)
Called by h_psi:
h_psi:pot : 0.90s CPU 1.10s WALL ( 56 calls)
h_psi:calbec : 0.06s CPU 0.07s WALL ( 56 calls)
vloc_psi : 0.81s CPU 1.00s WALL ( 56 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 56 calls)
General routines
calbec : 0.08s CPU 0.10s WALL ( 70 calls)
fft : 0.75s CPU 1.16s WALL ( 158 calls)
fftw : 0.81s CPU 1.06s WALL ( 354 calls)
fftc : 3.89s CPU 5.17s WALL ( 813 calls)
fftcw : 0.42s CPU 0.61s WALL ( 185 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 2.90s CPU 4.71s WALL ( 1510 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.08s CPU 0.10s WALL ( 2 calls)
vexx : 4.60s CPU 5.95s WALL ( 14 calls)
exxenergy : 0.97s CPU 1.26s WALL ( 3 calls)
PWSCF : 10.22s CPU 12.92s WALL
This run was terminated on: 17:42:44 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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