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qmcpack/labs/lab2_qmc_basics/oxygen_atom/reference/O.q1.dft.output

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Program PWSCF v.5.0 starts on 6Jun2016 at 19:55:49
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.php
Parallel version (MPI), running on 512 processors
R & G space division: proc/pool = 512
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
Reading input from O.q1.dft.in
IMPORTANT: XC functional enforced from input :
Exchange-correlation = LDA ( 1 1 0 0 0)
EXX-fraction = 0.00
Any further DFT definition will be discarded
Please, verify this is what you really want
file O.BFD.upf: wavefunction(s) 0s 0p 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 66 66 16 9248 9248 1148
Max 67 67 17 9261 9261 1165
Sum 34109 34109 8529 4738093 4738093 591889
bravais-lattice index = 0
lattice parameter (alat) = 1.0000 a.u.
unit-cell volume = 6748.3346 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 5.00 (up: 4.00, down: 1.00)
number of Kohn-Sham states= 8
kinetic-energy cutoff = 300.0000 Ry
charge density cutoff = 1200.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.2000
number of iterations used = 8 plain mixing
Exchange-correlation = LDA ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 1.000000 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) = ( 18.897261 0.000000 0.000000 )
a(2) = ( 0.000000 18.897261 0.000000 )
a(3) = ( 0.000000 0.000000 18.897261 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.052918 0.000000 0.000000 )
b(2) = ( 0.000000 0.052918 0.000000 )
b(3) = ( 0.000000 0.000000 0.052918 )
PseudoPot. # 1 for O read from file:
./O.BFD.upf
MD5 check sum: e50a3faf6d087c8e93bb07d695ababf7
Pseudo is Norm-conserving, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 2000 points, 1 beta functions with:
l(1) = 0
atomic species valence mass pseudopotential
O 6.00 15.99900 O ( 1.00)
Starting magnetic structure
atomic species magnetization
O 0.000
No symmetry found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
point group C_1 (1)
there are 1 classes
the character table:
E
A 1.00
the symmetry operations in each class:
E 1
Cartesian axes
site n. atom positions (alat units)
1 O tau( 1) = ( 9.4486307 9.4486316 9.4486325 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 O tau( 1) = ( 0.5000000 0.5000001 0.5000001 )
number of k points= 2 Fermi-Dirac smearing, width (Ry)= 0.0001
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 4738093 G-vectors FFT dimensions: ( 220, 220, 220)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.14 Mb ( 1165, 8)
NL pseudopotentials 0.02 Mb ( 1165, 1)
Each V/rho on FFT grid 1.48 Mb ( 48400, 2)
Each G-vector array 0.07 Mb ( 9259)
G-vector shells 0.03 Mb ( 3411)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.57 Mb ( 1165, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 1, 8)
Arrays for rho mixing 5.91 Mb ( 48400, 8)
Initial potential from superposition of free atoms
starting charge 0.47747, renormalised to 5.00000
negative rho (up, down): 0.141E-04 0.141E-04
Starting wfc are 4 randomized atomic wfcs
total cpu time spent up to now is 31.2 secs
per-process dynamical memory: 18.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 300.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
negative rho (up, down): 0.112E-04 0.113E-04
total cpu time spent up to now is 46.1 secs
total energy = -30.57427932 Ry
Harris-Foulkes estimate = -30.51060909 Ry
estimated scf accuracy < 0.48989900 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 2 ecut= 300.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 9.80E-03, avg # of iterations = 1.0
negative rho (up, down): 0.181E-05 0.207E-05
total cpu time spent up to now is 60.0 secs
total energy = -30.69602587 Ry
Harris-Foulkes estimate = -30.57666108 Ry
estimated scf accuracy < 0.28371361 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 3 ecut= 300.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 5.67E-03, avg # of iterations = 1.5
negative rho (up, down): 0.377E-06 0.767E-06
total cpu time spent up to now is 73.8 secs
total energy = -30.72892636 Ry
Harris-Foulkes estimate = -30.72179089 Ry
estimated scf accuracy < 0.00902840 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 4 ecut= 300.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.81E-04, avg # of iterations = 2.0
negative rho (up, down): 0.521E-08 0.613E-05
total cpu time spent up to now is 88.1 secs
total energy = -30.72268572 Ry
Harris-Foulkes estimate = -30.74016093 Ry
estimated scf accuracy < 0.03347947 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 5 ecut= 300.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.81E-04, avg # of iterations = 2.0
negative rho (up, down): 0.530E-08 0.549E-05
total cpu time spent up to now is 102.2 secs
total energy = -30.72779647 Ry
Harris-Foulkes estimate = -30.72778984 Ry
estimated scf accuracy < 0.00001340 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 6 ecut= 300.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.68E-07, avg # of iterations = 4.0
negative rho (up, down): 0.252E-06 0.297E-08
total cpu time spent up to now is 116.7 secs
total energy = -30.72783762 Ry
Harris-Foulkes estimate = -30.72779778 Ry
estimated scf accuracy < 0.00001281 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 7 ecut= 300.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.56E-07, avg # of iterations = 1.5
negative rho (up, down): 0.155E-07 0.105E-11
total cpu time spent up to now is 130.5 secs
total energy = -30.72783061 Ry
Harris-Foulkes estimate = -30.72784056 Ry
estimated scf accuracy < 0.00001861 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 8 ecut= 300.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.56E-07, avg # of iterations = 2.0
total cpu time spent up to now is 132.1 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 (591889 PWs) bands (ev):
-36.9094 -22.2189 -22.2189 -22.2189 -2.1830 0.1840 0.1840 0.1840
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 (591889 PWs) bands (ev):
-30.9082 -16.2009 -16.2009 -16.2009 -1.5566 0.5951 0.5951 0.5951
occupation numbers
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the spin up/dw Fermi energies are -18.1571 -18.1571 ev
! total energy = -30.72783303 Ry
Harris-Foulkes estimate = -30.72783310 Ry
estimated scf accuracy < 0.00000016 Ry
The total energy is the sum of the following terms:
one-electron contribution = -36.78958859 Ry
hartree contribution = 17.26492041 Ry
xc contribution = -5.79800547 Ry
ewald contribution = -5.40515938 Ry
smearing contrib. (-TS) = 0.00000000 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
convergence has been achieved in 8 iterations
Writing output data file O.q1.save
init_run : 30.14s CPU 30.14s WALL ( 1 calls)
electrons : 100.89s CPU 100.89s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.58s CPU 0.58s WALL ( 1 calls)
potinit : 1.12s CPU 1.12s WALL ( 1 calls)
Called by electrons:
c_bands : 10.79s CPU 10.79s WALL ( 8 calls)
sum_band : 2.63s CPU 2.63s WALL ( 8 calls)
v_of_rho : 0.98s CPU 0.98s WALL ( 9 calls)
v_h : 0.18s CPU 0.18s WALL ( 9 calls)
v_xc : 0.81s CPU 0.81s WALL ( 9 calls)
mix_rho : 0.40s CPU 0.40s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 34 calls)
cegterg : 10.71s CPU 10.71s WALL ( 16 calls)
Called by sum_band:
Called by *egterg:
h_psi : 10.93s CPU 10.93s WALL ( 54 calls)
g_psi : 0.04s CPU 0.04s WALL ( 36 calls)
cdiaghg : 0.09s CPU 0.09s WALL ( 52 calls)
cegterg:over : 0.05s CPU 0.05s WALL ( 36 calls)
cegterg:upda : 0.04s CPU 0.04s WALL ( 36 calls)
cegterg:last : 0.01s CPU 0.01s WALL ( 16 calls)
Called by h_psi:
h_psi:vloc : 10.87s CPU 10.87s WALL ( 54 calls)
h_psi:vnl : 0.05s CPU 0.05s WALL ( 54 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 54 calls)
General routines
calbec : 0.02s CPU 0.03s WALL ( 54 calls)
fft : 1.14s CPU 1.14s WALL ( 60 calls)
fftw : 12.35s CPU 12.35s WALL ( 850 calls)
Parallel routines
fft_scatter : 2.11s CPU 2.11s WALL ( 910 calls)
EXX routines
PWSCF : 2m44.57s CPU 2m44.57s WALL
This run was terminated on: 19:58:33 6Jun2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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