quantum-espresso/test-suite/pw_scf/benchmark.out.git.inp=scf-c...

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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:46
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 scf-cg.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
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 163 163 55 1459 1459 283
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.200000 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) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 1.02 MB
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 1.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
CG style diagonalization
ethr = 1.00E-02, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
CG style diagonalization
ethr = 7.97E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.0 secs
total energy = -15.79101134 Ry
Harris-Foulkes estimate = -15.81239619 Ry
estimated scf accuracy < 0.06381026 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
CG style diagonalization
ethr = 7.98E-04, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79405035 Ry
Harris-Foulkes estimate = -15.79438669 Ry
estimated scf accuracy < 0.00232668 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
CG style diagonalization
ethr = 2.91E-05, avg # of iterations = 3.8
total cpu time spent up to now is 0.1 secs
total energy = -15.79447689 Ry
Harris-Foulkes estimate = -15.79450490 Ry
estimated scf accuracy < 0.00007073 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
CG style diagonalization
ethr = 8.84E-07, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79449478 Ry
Harris-Foulkes estimate = -15.79449785 Ry
estimated scf accuracy < 0.00000723 Ry
iteration # 5 ecut= 12.00 Ry beta= 0.70
CG style diagonalization
ethr = 9.04E-08, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
-4.8700 2.3793 5.5373 5.5373
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
-2.9163 -0.0652 2.6796 4.0356
highest occupied level (ev): 5.5373
! total energy = -15.79449590 Ry
Harris-Foulkes estimate = -15.79449594 Ry
estimated scf accuracy < 0.00000008 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.83380433 Ry
hartree contribution = 1.08426481 Ry
xc contribution = -4.81280647 Ry
ewald contribution = -16.89975858 Ry
convergence has been achieved in 5 iterations
Writing output data file pwscf.save
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.03s CPU 0.03s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.02s CPU 0.02s WALL ( 6 calls)
sum_band : 0.00s CPU 0.00s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls)
ccgdiagg : 0.01s CPU 0.01s WALL ( 12 calls)
wfcrot : 0.01s CPU 0.01s WALL ( 10 calls)
Called by sum_band:
Called by *cgdiagg:
h_psi : 0.02s CPU 0.02s WALL ( 136 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
Called by h_psi:
h_psi:pot : 0.02s CPU 0.02s WALL ( 136 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 136 calls)
vloc_psi : 0.02s CPU 0.01s WALL ( 136 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 136 calls)
h_1psi : 0.01s CPU 0.01s WALL ( 126 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 262 calls)
fft : 0.00s CPU 0.00s WALL ( 25 calls)
fftw : 0.02s CPU 0.01s WALL ( 396 calls)
PWSCF : 0.15s CPU 0.15s WALL
This run was terminated on: 10:15:46 12Jul2017
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JOB DONE.
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