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Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:44:41
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 1 processors
Waiting for input...
Reading input from standard input
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
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 2701 1789 577 33063 17971 3265
bravais-lattice index = 6
lattice parameter (alat) = 15.0000 a.u.
unit-cell volume = 1066.5000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 150.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.6000
number of iterations used = 8 plain mixing
Exchange-correlation = LDA ( 1 1 0 0 0 0)
celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.316000
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 0.316000 )
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 3.164557 )
PseudoPot. # 1 for Au read from file:
/scratch/scitas/nvarini/espresso_trunk_svn/pseudo/Au.pz-rrkjus_aewfc.UPF
MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b
Pseudo is Ultrasoft, Zval = 11.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 1279 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Au 11.00 196.96600 Au( 1.00)
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 12 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.0659283), wk = 0.1666667
k( 2) = ( 0.2500000 0.2500000 0.1977848), wk = 0.1666667
k( 3) = ( 0.2500000 0.2500000 0.3296414), wk = 0.1666667
k( 4) = ( 0.2500000 0.2500000 0.4614979), wk = 0.1666667
k( 5) = ( 0.2500000 0.2500000 0.5933544), wk = 0.1666667
k( 6) = ( 0.2500000 0.2500000 0.7252110), wk = 0.1666667
k( 7) = ( 0.2500000 0.2500000 0.8570675), wk = 0.1666667
k( 8) = ( 0.2500000 0.2500000 0.9889241), wk = 0.1666667
k( 9) = ( 0.2500000 0.2500000 1.1207806), wk = 0.1666667
k( 10) = ( 0.2500000 0.2500000 1.2526371), wk = 0.1666667
k( 11) = ( 0.2500000 0.2500000 1.3844937), wk = 0.1666667
k( 12) = ( 0.2500000 0.2500000 1.5163502), wk = 0.1666667
Dense grid: 33063 G-vectors FFT dimensions: ( 60, 60, 20)
Smooth grid: 17971 G-vectors FFT dimensions: ( 48, 48, 15)
Estimated max dynamical RAM per process > 25.78MB
Initial potential from superposition of free atoms
starting charge 10.99992, renormalised to 11.00000
negative rho (up, down): 8.095E-06 0.000E+00
Starting wfc are 9 randomized atomic wfcs + 1 random wfc
total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 60.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.7
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.75E-04, avg # of iterations = 1.0
negative rho (up, down): 9.090E-06 0.000E+00
total cpu time spent up to now is 1.8 secs
total energy = -66.64380719 Ry
Harris-Foulkes estimate = -66.69493894 Ry
estimated scf accuracy < 0.07613663 Ry
iteration # 2 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 6.92E-04, avg # of iterations = 2.0
negative rho (up, down): 4.868E-05 0.000E+00
total cpu time spent up to now is 2.3 secs
total energy = -66.66979848 Ry
Harris-Foulkes estimate = -66.70167407 Ry
estimated scf accuracy < 0.07468346 Ry
iteration # 3 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 6.79E-04, avg # of iterations = 1.5
negative rho (up, down): 2.167E-05 0.000E+00
total cpu time spent up to now is 2.7 secs
total energy = -66.67861893 Ry
Harris-Foulkes estimate = -66.67887355 Ry
estimated scf accuracy < 0.00045738 Ry
iteration # 4 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 4.16E-06, avg # of iterations = 6.8
negative rho (up, down): 1.782E-05 0.000E+00
total cpu time spent up to now is 3.4 secs
total energy = -66.67887060 Ry
Harris-Foulkes estimate = -66.67898395 Ry
estimated scf accuracy < 0.00035757 Ry
iteration # 5 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 3.25E-06, avg # of iterations = 1.0
negative rho (up, down): 1.922E-05 0.000E+00
total cpu time spent up to now is 3.8 secs
total energy = -66.67891002 Ry
Harris-Foulkes estimate = -66.67891102 Ry
estimated scf accuracy < 0.00000850 Ry
iteration # 6 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 7.73E-08, avg # of iterations = 1.8
negative rho (up, down): 2.036E-05 0.000E+00
total cpu time spent up to now is 4.2 secs
total energy = -66.67890846 Ry
Harris-Foulkes estimate = -66.67891070 Ry
estimated scf accuracy < 0.00000698 Ry
iteration # 7 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 6.34E-08, avg # of iterations = 1.0
negative rho (up, down): 2.064E-05 0.000E+00
total cpu time spent up to now is 4.6 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.0659 ( 2253 PWs) bands (ev):
-10.1596 -6.1063 -6.1063 -5.7952 -4.5826 -4.5825 -0.4475 -0.4324
2.4062 3.3090
k = 0.2500 0.2500 0.1978 ( 2252 PWs) bands (ev):
-9.9788 -6.0851 -6.0851 -5.7446 -4.7587 -4.7587 -0.2787 -0.2619
2.4966 3.3887
k = 0.2500 0.2500 0.3296 ( 2255 PWs) bands (ev):
-9.6216 -6.0440 -6.0439 -5.6440 -5.0686 -5.0685 0.0253 0.0450
2.6758 3.5482
k = 0.2500 0.2500 0.4615 ( 2250 PWs) bands (ev):
-9.0972 -5.9851 -5.9851 -5.4938 -5.4573 -5.4572 0.4253 0.4493
2.9409 3.7875
k = 0.2500 0.2500 0.5934 ( 2248 PWs) bands (ev):
-8.4220 -5.9123 -5.9122 -5.8790 -5.8789 -5.2925 0.8958 0.9248
3.2888 4.1067
k = 0.2500 0.2500 0.7252 ( 2231 PWs) bands (ev):
-7.6248 -6.2997 -6.2997 -5.8298 -5.8298 -5.0315 1.4245 1.4588
3.7161 4.5061
k = 0.2500 0.2500 0.8571 ( 2241 PWs) bands (ev):
-6.7642 -6.6953 -6.6953 -5.7433 -5.7432 -4.6787 2.0074 2.0465
4.2205 4.9860
k = 0.2500 0.2500 0.9889 ( 2248 PWs) bands (ev):
-7.0477 -7.0477 -5.9613 -5.6584 -5.6583 -4.1445 2.6428 2.6855
4.7999 5.5467
k = 0.2500 0.2500 1.1208 ( 2258 PWs) bands (ev):
-7.3437 -7.3437 -5.5812 -5.5811 -5.3742 -3.3104 3.3277 3.3717
5.4512 6.1889
k = 0.2500 0.2500 1.2526 ( 2258 PWs) bands (ev):
-7.5735 -7.5735 -5.5173 -5.5172 -5.0173 -2.2108 4.0506 4.0928
5.3017 6.1681
k = 0.2500 0.2500 1.3845 ( 2259 PWs) bands (ev):
-7.7305 -7.7304 -5.4716 -5.4716 -4.8117 -1.0004 3.9177 4.7750
4.8074 6.9017
k = 0.2500 0.2500 1.5164 ( 2268 PWs) bands (ev):
-7.8101 -7.8100 -5.4479 -5.4478 -4.7150 0.0568 2.7903 5.3460
5.3634 7.3187
the Fermi energy is -4.5795 ev
! total energy = -66.67890943 Ry
Harris-Foulkes estimate = -66.67890943 Ry
estimated scf accuracy < 7.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -93.21193883 Ry
hartree contribution = 50.78154961 Ry
xc contribution = -10.23687740 Ry
ewald contribution = -14.01207428 Ry
smearing contrib. (-TS) = 0.00043148 Ry
convergence has been achieved in 7 iterations
Writing output data file Auwire.save
init_run : 0.73s CPU 0.76s WALL ( 1 calls)
electrons : 3.51s CPU 3.74s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.11s CPU 0.11s WALL ( 1 calls)
potinit : 0.03s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 2.28s CPU 2.30s WALL ( 8 calls)
sum_band : 0.88s CPU 1.00s WALL ( 8 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls)
newd : 0.30s CPU 0.40s WALL ( 8 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.09s WALL ( 204 calls)
cegterg : 2.06s CPU 2.07s WALL ( 96 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 96 calls)
addusdens : 0.38s CPU 0.49s WALL ( 8 calls)
Called by *egterg:
h_psi : 1.76s CPU 1.78s WALL ( 356 calls)
s_psi : 0.03s CPU 0.03s WALL ( 356 calls)
g_psi : 0.04s CPU 0.03s WALL ( 248 calls)
cdiaghg : 0.08s CPU 0.08s WALL ( 332 calls)
Called by h_psi:
h_psi:pot : 1.75s CPU 1.77s WALL ( 356 calls)
h_psi:calbec : 0.04s CPU 0.04s WALL ( 356 calls)
vloc_psi : 1.68s CPU 1.69s WALL ( 356 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 356 calls)
General routines
calbec : 0.05s CPU 0.05s WALL ( 452 calls)
fft : 0.05s CPU 0.06s WALL ( 71 calls)
ffts : 0.00s CPU 0.01s WALL ( 16 calls)
fftw : 1.67s CPU 1.69s WALL ( 5920 calls)
interpolate : 0.02s CPU 0.02s WALL ( 16 calls)
davcio : 0.00s CPU 0.00s WALL ( 12 calls)
Parallel routines
fft_scatter : 0.30s CPU 0.30s WALL ( 6007 calls)
PWSCF : 4.40s CPU 4.70s WALL
This run was terminated on: 20:44:46 18Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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