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Program PWSCF v.6.2.2 starts on 9May2018 at 12:36:27
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
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Reading input from vdw-d3.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
--------------------------------------------
Parameters for DFT-D3 Dispersion Correction:
--------------------------------------------
Reference C6 values for interpolation:
atom Coordination number C6
C 0.000 98.23
C 0.987 86.49
C 1.998 58.72
C 2.999 51.56
C 3.984 36.41
Values used:
atom Coordination number R0_AB[au] C6 C8
C 3.329 2.750 47.98 1387.67
C 3.328 2.750 48.00 1388.19
C 3.329 2.750 47.98 1387.67
C 3.328 2.750 48.00 1388.19
Molecular C6 ( Ry / a.u.^6 ) = 767.83
gamma-point specific algorithms are used
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 301 109 31 10915 2349 287
bravais-lattice index = 4
lattice parameter (alat) = 4.6600 a.u.
unit-cell volume = 227.8567 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 16.00
number of Kohn-Sham states= 12
kinetic-energy cutoff = 18.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
celldm(1)= 4.660000 celldm(2)= 0.000000 celldm(3)= 2.600000
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) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 2.600000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 -0.000000 0.384615 )
PseudoPot. # 1 for C read from file:
/home/giannozz/espresso/q-e/test-suite/..//pseudo/C.pbe-van_bm.UPF
MD5 check sum: 221bd0865b555dfe45f643e49cead3b6
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 721 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
atomic species valence mass pseudopotential
C 4.00 12.00000 C ( 1.00)
24 Sym. Ops., with inversion, found (12 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( -0.5000000 0.8660254 1.9500000 )
2 C tau( 2) = ( 0.5000005 0.2886748 1.9500000 )
3 C tau( 3) = ( -0.5000000 0.8660254 0.6500000 )
4 C tau( 4) = ( -0.0000005 0.5773506 0.6500000 )
number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 5458 G-vectors FFT dimensions: ( 24, 24, 60)
Smooth grid: 1175 G-vectors FFT dimensions: ( 15, 15, 36)
Estimated max dynamical RAM per process > 9.41 MB
Initial potential from superposition of free atoms
starting charge 15.99984, renormalised to 16.00000
Starting wfcs are 16 randomized atomic wfcs
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 18.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
total cpu time spent up to now is 5.1 secs
total energy = -44.17811612 Ry
Harris-Foulkes estimate = -44.44632956 Ry
estimated scf accuracy < 0.67592845 Ry
iteration # 2 ecut= 18.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 4.22E-03, avg # of iterations = 2.0
total cpu time spent up to now is 5.1 secs
total energy = -44.17605980 Ry
Harris-Foulkes estimate = -44.21022852 Ry
estimated scf accuracy < 0.09638631 Ry
iteration # 3 ecut= 18.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 6.02E-04, avg # of iterations = 2.0
total cpu time spent up to now is 5.2 secs
total energy = -44.18464087 Ry
Harris-Foulkes estimate = -44.18454222 Ry
estimated scf accuracy < 0.00295111 Ry
iteration # 4 ecut= 18.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.84E-05, avg # of iterations = 1.0
total cpu time spent up to now is 5.2 secs
total energy = -44.18477321 Ry
Harris-Foulkes estimate = -44.18475777 Ry
estimated scf accuracy < 0.00001563 Ry
iteration # 5 ecut= 18.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 9.77E-08, avg # of iterations = 3.0
total cpu time spent up to now is 5.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 144 PWs) bands (ev):
-11.7021 -11.2390 -0.8842 1.6711 5.7089 5.7090 5.8642 5.8642
12.1734 16.7939 16.7939 16.8277
the Fermi energy is 9.9674 ev
! total energy = -44.18478594 Ry
Harris-Foulkes estimate = -44.18477782 Ry
estimated scf accuracy < 0.00000051 Ry
The total energy is the sum of the following terms:
one-electron contribution = -6.74572555 Ry
hartree contribution = 12.73927070 Ry
xc contribution = -14.27895272 Ry
ewald contribution = -35.87244982 Ry
DFT-D3 Dispersion = -0.02692855 Ry
smearing contrib. (-TS) = -0.00000000 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000
atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000
atom 4 type 1 force = 0.00000000 0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000112
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -360.46
-0.00267842 -0.00000000 0.00000000 -394.01 -0.00 0.00
-0.00000000 -0.00267842 0.00000000 -0.00 -394.01 0.00
-0.00000000 -0.00000000 -0.00199430 -0.00 -0.00 -293.37
Writing output data file pwscf.save
init_run : 0.21s CPU 0.21s WALL ( 1 calls)
electrons : 4.86s CPU 4.86s WALL ( 1 calls)
forces : 5.38s CPU 5.38s WALL ( 1 calls)
stress : 5.40s CPU 5.40s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
hinit0 : 0.16s CPU 0.16s WALL ( 1 calls)
Called by electrons:
c_bands : 0.03s CPU 0.03s WALL ( 5 calls)
sum_band : 0.04s CPU 0.03s WALL ( 5 calls)
v_of_rho : 0.16s CPU 0.17s WALL ( 6 calls)
newd : 0.02s CPU 0.03s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 11 calls)
regterg : 0.02s CPU 0.03s WALL ( 5 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 5 calls)
addusdens : 0.03s CPU 0.02s WALL ( 5 calls)
Called by *egterg:
h_psi : 0.02s CPU 0.02s WALL ( 17 calls)
s_psi : 0.00s CPU 0.00s WALL ( 17 calls)
g_psi : 0.00s CPU 0.00s WALL ( 11 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 16 calls)
Called by h_psi:
h_psi:pot : 0.02s CPU 0.02s WALL ( 17 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 17 calls)
vloc_psi : 0.01s CPU 0.02s WALL ( 17 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 17 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 27 calls)
fft : 0.03s CPU 0.03s WALL ( 72 calls)
ffts : 0.00s CPU 0.00s WALL ( 11 calls)
fftw : 0.02s CPU 0.02s WALL ( 196 calls)
interpolate : 0.01s CPU 0.00s WALL ( 6 calls)
Parallel routines
PWSCF : 16.02s CPU 16.03s WALL
This run was terminated on: 12:36:43 9May2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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