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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 1:27
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
Serial version
Reading input from atom-lsda.in
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.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
gamma-point specific algorithms are used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1597 793 193 47833 16879 2103
bravais-lattice index = 1
lattice parameter (alat) = 10.0000 a.u.
unit-cell volume = 1000.0000 (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 = 25.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.2500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.000000 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/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-rrkjus.UPF
MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
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 0.000
48 Sym. Ops., with inversion, 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: 23917 G-vectors FFT dimensions: ( 45, 45, 45)
Smooth grid: 8440 G-vectors FFT dimensions: ( 32, 32, 32)
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 > 44.22 MB
Generating pointlists ...
new r_m : 0.4125 (alat units) 4.1250 (a.u.) for type 1
Initial potential from superposition of free atoms
starting charge 6.00000, renormalised to 6.00000
negative rho (up, down): 5.210E-06 5.210E-06
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 17.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.5
negative rho (up, down): 5.100E-06 3.581E-06
total cpu time spent up to now is 0.9 secs
total energy = -31.33922025 Ry
Harris-Foulkes estimate = -31.29443486 Ry
estimated scf accuracy < 0.07324477 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.22E-03, avg # of iterations = 1.0
negative rho (up, down): 5.365E-03 8.218E-03
total cpu time spent up to now is 1.0 secs
total energy = -31.39998947 Ry
Harris-Foulkes estimate = -31.33960662 Ry
estimated scf accuracy < 0.04369024 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 7.28E-04, avg # of iterations = 1.5
negative rho (up, down): 4.067E-03 5.846E-03
total cpu time spent up to now is 1.2 secs
total energy = -31.40417466 Ry
Harris-Foulkes estimate = -31.40393928 Ry
estimated scf accuracy < 0.00032025 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 5.34E-06, avg # of iterations = 7.0
negative rho (up, down): 3.134E-03 3.859E-03
total cpu time spent up to now is 1.4 secs
total energy = -31.40453862 Ry
Harris-Foulkes estimate = -31.40429094 Ry
estimated scf accuracy < 0.00005384 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 8.97E-07, avg # of iterations = 1.5
negative rho (up, down): 2.271E-03 2.501E-03
total cpu time spent up to now is 1.6 secs
total energy = -31.40462010 Ry
Harris-Foulkes estimate = -31.40455441 Ry
estimated scf accuracy < 0.00001083 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.81E-07, avg # of iterations = 2.0
negative rho (up, down): 1.520E-03 1.698E-03
total cpu time spent up to now is 1.8 secs
total energy = -31.40464505 Ry
Harris-Foulkes estimate = -31.40462256 Ry
estimated scf accuracy < 0.00000267 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 7 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 4.45E-08, avg # of iterations = 2.0
negative rho (up, down): 1.465E-05 2.309E-07
Magnetic moment per site:
atom: 1 charge: 5.9925 magn: 1.9992 constr: 0.0000
total cpu time spent up to now is 2.0 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
-24.3321 -9.6433 -9.6432 -9.6432 -0.4597 4.4805
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
-21.1127 -6.6334 -6.6334 -6.6334 -0.3151 4.5500
highest occupied, lowest unoccupied level (ev): -6.6334 -0.4597
! total energy = -31.40468356 Ry
Harris-Foulkes estimate = -31.40464559 Ry
estimated scf accuracy < 4.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -32.01483433 Ry
hartree contribution = 17.23601599 Ry
xc contribution = -6.41159421 Ry
ewald contribution = -10.21427100 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
convergence has been achieved in 7 iterations
Writing output data file pwscf.save
init_run : 0.60s CPU 0.60s WALL ( 1 calls)
electrons : 1.31s CPU 1.33s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.09s CPU 0.09s WALL ( 1 calls)
Called by electrons:
c_bands : 0.16s CPU 0.16s WALL ( 7 calls)
sum_band : 0.39s CPU 0.41s WALL ( 7 calls)
v_of_rho : 0.45s CPU 0.46s WALL ( 8 calls)
newd : 0.20s CPU 0.20s WALL ( 8 calls)
mix_rho : 0.10s CPU 0.09s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 30 calls)
regterg : 0.16s CPU 0.15s WALL ( 14 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 14 calls)
addusdens : 0.23s CPU 0.23s WALL ( 7 calls)
Called by *egterg:
h_psi : 0.12s CPU 0.12s WALL ( 59 calls)
s_psi : 0.00s CPU 0.00s WALL ( 59 calls)
g_psi : 0.00s CPU 0.00s WALL ( 43 calls)
rdiaghg : 0.02s CPU 0.01s WALL ( 57 calls)
Called by h_psi:
h_psi:pot : 0.12s CPU 0.12s WALL ( 59 calls)
h_psi:calbec : 0.00s CPU 0.01s WALL ( 59 calls)
vloc_psi : 0.12s CPU 0.11s WALL ( 59 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 59 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 73 calls)
fft : 0.32s CPU 0.35s WALL ( 125 calls)
ffts : 0.02s CPU 0.02s WALL ( 30 calls)
fftw : 0.12s CPU 0.11s WALL ( 300 calls)
interpolate : 0.11s CPU 0.12s WALL ( 30 calls)
PWSCF : 2.05s CPU 2.08s WALL
This run was terminated on: 10: 1:29 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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