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qmcpack/labs/lab2_qmc_basics/oxygen_atom/reference/O.q0.dft.output

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Program PWSCF v.5.0 starts on 6Jun2016 at 19:16:32
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.q0.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 = 6.00 (up: 4.00, down: 2.00)
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 6.00000
negative rho (up, down): 0.169E-04 0.169E-04
Starting wfc are 4 randomized atomic wfcs
total cpu time spent up to now is 32.0 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 = 8.0
negative rho (up, down): 0.129E-04 0.133E-04
total cpu time spent up to now is 47.2 secs
total energy = -31.50039184 Ry
Harris-Foulkes estimate = -31.46308199 Ry
estimated scf accuracy < 0.07779802 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 2 ecut= 300.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.30E-03, avg # of iterations = 1.0
negative rho (up, down): 0.666E-06 0.621E-06
total cpu time spent up to now is 61.0 secs
total energy = -31.56961837 Ry
Harris-Foulkes estimate = -31.50065618 Ry
estimated scf accuracy < 0.05228713 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 3 ecut= 300.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 8.71E-04, avg # of iterations = 1.5
negative rho (up, down): 0.593E-06 0.495E-06
total cpu time spent up to now is 75.0 secs
total energy = -31.57504752 Ry
Harris-Foulkes estimate = -31.57484662 Ry
estimated scf accuracy < 0.00029187 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 4 ecut= 300.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 4.86E-06, avg # of iterations = 5.5
negative rho (up, down): 0.212E-06 0.144E-06
total cpu time spent up to now is 89.7 secs
total energy = -31.57543420 Ry
Harris-Foulkes estimate = -31.57513980 Ry
estimated scf accuracy < 0.00011828 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 5 ecut= 300.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.97E-06, avg # of iterations = 2.5
negative rho (up, down): 0.171E-06 0.116E-06
total cpu time spent up to now is 103.7 secs
total energy = -31.57547869 Ry
Harris-Foulkes estimate = -31.57545894 Ry
estimated scf accuracy < 0.00009933 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 6 ecut= 300.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.66E-06, avg # of iterations = 1.0
total cpu time spent up to now is 117.5 secs
total energy = -31.57553685 Ry
Harris-Foulkes estimate = -31.57548128 Ry
estimated scf accuracy < 0.00161689 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 7 ecut= 300.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.66E-06, avg # of iterations = 1.5
total cpu time spent up to now is 131.4 secs
total energy = -31.57554616 Ry
Harris-Foulkes estimate = -31.57554568 Ry
estimated scf accuracy < 0.00008471 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 8 ecut= 300.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 1.41E-06, avg # of iterations = 1.0
total cpu time spent up to now is 145.2 secs
total energy = -31.57553404 Ry
Harris-Foulkes estimate = -31.57554637 Ry
estimated scf accuracy < 0.00002122 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 9 ecut= 300.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 3.54E-07, avg # of iterations = 2.0
total cpu time spent up to now is 159.2 secs
total energy = -31.57553897 Ry
Harris-Foulkes estimate = -31.57553902 Ry
estimated scf accuracy < 0.00000134 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 10 ecut= 300.00 Ry beta=0.20
Davidson diagonalization with overlap
ethr = 2.23E-08, avg # of iterations = 1.0
total cpu time spent up to now is 160.7 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 (591889 PWs) bands (ev):
-24.6966 -10.2622 -10.2622 -10.2621 -0.3073 1.2455 1.2455 1.2455
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):
-21.4486 -7.1952 -7.1952 -7.1952 -0.2460 1.1831 1.3036 1.3036
occupation numbers
1.0000 0.3352 0.3328 0.3320 0.0000 0.0000 0.0000 0.0000
the spin up/dw Fermi energies are -5.1950 -7.1962 ev
! total energy = -31.57553905 Ry
Harris-Foulkes estimate = -31.57553899 Ry
estimated scf accuracy < 0.00000056 Ry
The total energy is the sum of the following terms:
one-electron contribution = -41.72453149 Ry
hartree contribution = 21.99914237 Ry
xc contribution = -6.44479961 Ry
ewald contribution = -5.40515938 Ry
smearing contrib. (-TS) = -0.00019095 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
convergence has been achieved in 10 iterations
Writing output data file O.q0.save
init_run : 30.92s CPU 30.92s WALL ( 1 calls)
electrons : 128.69s CPU 128.69s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.60s CPU 0.60s WALL ( 1 calls)
potinit : 1.12s CPU 1.12s WALL ( 1 calls)
Called by electrons:
c_bands : 12.95s CPU 12.95s WALL ( 10 calls)
sum_band : 3.30s CPU 3.30s WALL ( 10 calls)
v_of_rho : 1.25s CPU 1.25s WALL ( 11 calls)
v_h : 0.22s CPU 0.22s WALL ( 11 calls)
v_xc : 1.04s CPU 1.04s WALL ( 11 calls)
mix_rho : 0.56s CPU 0.56s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 42 calls)
cegterg : 12.83s CPU 12.83s WALL ( 20 calls)
Called by sum_band:
Called by *egterg:
h_psi : 12.94s CPU 12.94s WALL ( 72 calls)
g_psi : 0.05s CPU 0.05s WALL ( 50 calls)
cdiaghg : 0.12s CPU 0.12s WALL ( 70 calls)
cegterg:over : 0.07s CPU 0.07s WALL ( 50 calls)
cegterg:upda : 0.05s CPU 0.05s WALL ( 50 calls)
cegterg:last : 0.02s CPU 0.02s WALL ( 23 calls)
Called by h_psi:
h_psi:vloc : 12.88s CPU 12.88s WALL ( 72 calls)
h_psi:vnl : 0.06s CPU 0.06s WALL ( 72 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 72 calls)
General routines
calbec : 0.03s CPU 0.03s WALL ( 72 calls)
fft : 1.39s CPU 1.39s WALL ( 74 calls)
fftw : 14.78s CPU 14.78s WALL ( 1018 calls)
Parallel routines
fft_scatter : 2.53s CPU 2.53s WALL ( 1092 calls)
EXX routines
PWSCF : 3m16.45s CPU 3m16.45s WALL
This run was terminated on: 19:19:49 6Jun2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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