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Program PWSCF v.6.3 starts on 22Feb2019 at 18:11:39
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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 plugin-pw2casino_1.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/espresso/pseudo/Si.pz-vbc.UPF
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
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)
48 Sym. Ops., with inversion, found (24 have fractional translation)
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: ( 16, 16, 16)
Estimated max dynamical RAM per process > 1.13 MB
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.8 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.94E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -15.79102827 Ry
Harris-Foulkes estimate = -15.81238860 Ry
estimated scf accuracy < 0.06376302 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.97E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -15.79409176 Ry
Harris-Foulkes estimate = -15.79441808 Ry
estimated scf accuracy < 0.00230221 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.88E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -15.79447777 Ry
Harris-Foulkes estimate = -15.79450025 Ry
estimated scf accuracy < 0.00006304 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.88E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -15.79449473 Ry
Harris-Foulkes estimate = -15.79449642 Ry
estimated scf accuracy < 0.00000448 Ry
iteration # 5 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.60E-08, avg # of iterations = 2.5
total cpu time spent up to now is 0.9 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
-4.8701 2.3792 5.5371 5.5371
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
-2.9165 -0.0653 2.6795 4.0355
highest occupied level (ev): 5.5371
! total energy = -15.79449556 Ry
Harris-Foulkes estimate = -15.79449558 Ry
estimated scf accuracy < 0.00000005 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.83378692 Ry
hartree contribution = 1.08429002 Ry
xc contribution = -4.81281392 Ry
ewald contribution = -16.89975858 Ry
convergence has been achieved in 5 iterations
Energies determined by pw2casino tool
-------------------------------------
Kinetic energy 3.0667342465385956 au = 6.1334684930771912 Ry
Local energy -2.5688614361378752 au = -5.1377228722757504 Ry
Non-Local energy 1.9190206501827298 au = 3.8380413003654597 Ry
Ewald energy -8.4498792886116831 au = -16.899758577223366 Ry
xc contribution -2.4064069585340788 au = -4.8128139170681576 Ry
hartree energy 0.54214500786266828 au = 1.0842900157253366 Ry
Total energy -7.8972477786996436 au = -15.794495557399287 Ry
Writing file pwscf.bwfn.data.b1 for program CASINO.
Blip grid: 10x10x8
Transformed complex orbital k=1, spin=1, band=1 on node 0
Transformed complex orbital k=1, spin=1, band=2 on node 0
Transformed complex orbital k=1, spin=1, band=3 on node 0
Transformed complex orbital k=1, spin=1, band=4 on node 0
Transformed complex orbital k=2, spin=1, band=1 on node 0
Transformed complex orbital k=2, spin=1, band=2 on node 0
Transformed complex orbital k=2, spin=1, band=3 on node 0
Transformed complex orbital k=2, spin=1, band=4 on node 0
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -30.30
-0.00020597 -0.00000000 -0.00000000 -30.30 -0.00 -0.00
-0.00000000 -0.00020597 0.00000000 -0.00 -30.30 0.00
-0.00000000 0.00000000 -0.00020597 -0.00 0.00 -30.30
Writing output data file pwscf.save/
init_run : 0.05s CPU 0.37s WALL ( 1 calls)
electrons : 0.08s CPU 0.15s WALL ( 1 calls)
stress : 0.02s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.21s WALL ( 1 calls)
potinit : 0.02s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.03s CPU 0.13s WALL ( 1 calls)
Called by electrons:
c_bands : 0.03s CPU 0.08s WALL ( 6 calls)
sum_band : 0.05s CPU 0.03s WALL ( 6 calls)
v_of_rho : 0.02s CPU 0.01s WALL ( 7 calls)
mix_rho : 0.00s CPU 0.02s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 30 calls)
cegterg : 0.03s CPU 0.08s WALL ( 12 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.03s CPU 0.07s WALL ( 35 calls)
g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
cdiaghg : 0.00s CPU 0.20s WALL ( 31 calls)
Called by h_psi:
h_psi:pot : 0.03s CPU 0.07s WALL ( 35 calls)
h_psi:calbec : 0.00s CPU 0.03s WALL ( 35 calls)
vloc_psi : 0.03s CPU 0.04s WALL ( 35 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
General routines
calbec : 0.00s CPU 0.03s WALL ( 39 calls)
fft : 0.02s CPU 0.09s WALL ( 23 calls)
ffts : 0.00s CPU 0.00s WALL ( 6 calls)
fftw : 0.05s CPU 0.04s WALL ( 332 calls)
PWSCF : 0.20s CPU 1.05s WALL
This run was terminated on: 18:11:40 22Feb2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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