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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 2:23
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
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
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 O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
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 841 421 105 36747 13007 1653
Max 842 422 106 36748 13010 1658
Sum 3365 1685 421 146989 52035 6619
bravais-lattice index = 1
lattice parameter (alat) = 14.0000 a.u.
unit-cell volume = 2744.0000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 6.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 27.0000 Ry
charge density cutoff = 216.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.2500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
celldm(1)= 14.000000 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 O read from file:
/home/pietro/espresso-svn/pseudo/O.pbe-rrkjus.UPF
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
O 6.00 15.99994 O ( 1.00)
Starting magnetic structure
atomic species magnetization
O 0.500
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 146989 G-vectors FFT dimensions: ( 72, 72, 72)
Smooth grid: 52035 G-vectors FFT dimensions: ( 48, 48, 48)
Occupations read from input
Spin-up
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
Spin-down
1.0000 0.3333 0.3333 0.3333 0.0000 0.0000
Estimated max dynamical RAM per process > 37.57Mb
Estimated total allocated dynamical RAM > 150.29Mb
Generating pointlists ...
new r_m : 0.4125 (alat units) 5.7750 (a.u.) for type 1
Initial potential from superposition of free atoms
starting charge 6.00000, renormalised to 6.00000
negative rho (up, down): 2.318E-05 7.728E-06
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 30.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.5
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.23E-04, avg # of iterations = 1.5
negative rho (up, down): 3.253E-05 1.467E-05
total cpu time spent up to now is 1.7 secs
total energy = -31.48807272 Ry
Harris-Foulkes estimate = -31.47571435 Ry
estimated scf accuracy < 0.01336124 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 2 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.23E-04, avg # of iterations = 1.0
negative rho (up, down): 9.862E-04 1.104E-03
total cpu time spent up to now is 2.3 secs
total energy = -31.50377461 Ry
Harris-Foulkes estimate = -31.48813524 Ry
estimated scf accuracy < 0.00756800 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 3 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.26E-04, avg # of iterations = 1.0
negative rho (up, down): 6.118E-04 9.248E-04
total cpu time spent up to now is 2.8 secs
total energy = -31.50423602 Ry
Harris-Foulkes estimate = -31.50426443 Ry
estimated scf accuracy < 0.00023879 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 4 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 3.98E-06, avg # of iterations = 8.5
negative rho (up, down): 4.117E-04 5.718E-04
total cpu time spent up to now is 3.4 secs
total energy = -31.50433635 Ry
Harris-Foulkes estimate = -31.50430617 Ry
estimated scf accuracy < 0.00000980 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 5 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.63E-07, avg # of iterations = 1.5
negative rho (up, down): 1.788E-04 3.185E-04
total cpu time spent up to now is 4.0 secs
total energy = -31.50434171 Ry
Harris-Foulkes estimate = -31.50433814 Ry
estimated scf accuracy < 0.00000609 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 6 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 2.0
negative rho (up, down): 1.238E-04 2.215E-04
total cpu time spent up to now is 4.6 secs
total energy = -31.50434270 Ry
Harris-Foulkes estimate = -31.50434441 Ry
estimated scf accuracy < 0.00000055 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 7 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 9.19E-09, avg # of iterations = 2.0
negative rho (up, down): 1.022E-04 1.586E-04
total cpu time spent up to now is 5.2 secs
total energy = -31.50434198 Ry
Harris-Foulkes estimate = -31.50434287 Ry
estimated scf accuracy < 0.00000005 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 8 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 8.56E-10, avg # of iterations = 1.5
negative rho (up, down): 9.073E-05 1.153E-04
total cpu time spent up to now is 5.8 secs
total energy = -31.50434186 Ry
Harris-Foulkes estimate = -31.50434198 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 9 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 4.78E-10, avg # of iterations = 2.0
negative rho (up, down): 8.019E-05 4.387E-05
Magnetic moment per site:
atom: 1 charge: 5.9995 magn: 2.0001 constr: 0.0000
total cpu time spent up to now is 6.3 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev):
-25.0597 -10.0345 -10.0345 -10.0345 -0.5792 2.1167
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev):
-21.6728 -6.8528 -6.8528 -6.8528 -0.4733 2.2715
highest occupied, lowest unoccupied level (ev): -6.8528 -0.5792
! total energy = -31.50434356 Ry
Harris-Foulkes estimate = -31.50434187 Ry
estimated scf accuracy < 1.6E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -37.61409973 Ry
hartree contribution = 20.01361361 Ry
xc contribution = -6.60794960 Ry
ewald contribution = -7.29590784 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
convergence has been achieved in 9 iterations
Writing output data file pwscf.save
init_run : 0.69s CPU 0.88s WALL ( 1 calls)
electrons : 5.07s CPU 5.42s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.03s WALL ( 1 calls)
potinit : 0.34s CPU 0.43s WALL ( 1 calls)
Called by electrons:
c_bands : 0.58s CPU 0.59s WALL ( 10 calls)
sum_band : 1.35s CPU 1.45s WALL ( 10 calls)
v_of_rho : 2.54s CPU 2.76s WALL ( 10 calls)
newd : 0.51s CPU 0.56s WALL ( 10 calls)
mix_rho : 0.22s CPU 0.24s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 42 calls)
cegterg : 0.56s CPU 0.57s WALL ( 20 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 20 calls)
addusdens : 0.91s CPU 0.96s WALL ( 10 calls)
Called by *egterg:
h_psi : 0.46s CPU 0.47s WALL ( 75 calls)
s_psi : 0.01s CPU 0.01s WALL ( 75 calls)
g_psi : 0.00s CPU 0.00s WALL ( 53 calls)
cdiaghg : 0.00s CPU 0.01s WALL ( 71 calls)
Called by h_psi:
h_psi:pot : 0.46s CPU 0.47s WALL ( 75 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 75 calls)
vloc_psi : 0.42s CPU 0.44s WALL ( 75 calls)
add_vuspsi : 0.02s CPU 0.01s WALL ( 75 calls)
General routines
calbec : 0.03s CPU 0.03s WALL ( 95 calls)
fft : 1.22s CPU 1.47s WALL ( 307 calls)
ffts : 0.03s CPU 0.05s WALL ( 40 calls)
fftw : 0.39s CPU 0.42s WALL ( 762 calls)
interpolate : 0.24s CPU 0.27s WALL ( 40 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 0.71s CPU 0.94s WALL ( 1109 calls)
PWSCF : 5.88s CPU 6.43s WALL
This run was terminated on: 15: 2:29 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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