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Program PWSCF v.6.4.1 starts on 20Sep2019 at 16: 8:32
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);
"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 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
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
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
-------------------------------------------------
Parameters for Dispersion (Grimme-D2) Correction:
-------------------------------------------------
atom VdW radius C_6
C 2.744 60.710
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 65 46 15 2276 1235 259
Max 67 47 16 2279 1237 264
Sum 265 187 61 9111 4943 1045
bravais-lattice index = 4
lattice parameter (alat) = 4.6463 a.u.
unit-cell volume = 224.3370 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 16.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 180.0000 Ry
convergence threshold = 1.0E-12
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBE PBE
( 1 4 3 4 0 0 0)
celldm(1)= 4.646303 celldm(2)= 0.000000 celldm(3)= 2.582543
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 2.582543 )
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 0.387215 )
PseudoPot. # 1 for C read from file:
/benchmarks/pseudo/C.pbe-rrkjus.UPF
MD5 check sum: c9ac5a99bc85b198593446162950cd17
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
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) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( -0.0000000 0.5773503 0.0000000 )
3 C tau( 3) = ( 0.0000000 0.0000000 1.2912714 )
4 C tau( 4) = ( 0.5000000 0.2886751 1.2912714 )
number of k points= 6
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.2165064 0.0968038), wk = 0.2500000
k( 2) = ( 0.1250000 0.5051815 0.0968038), wk = 0.5000000
k( 3) = ( 0.1250000 -0.3608439 0.0968038), wk = 0.5000000
k( 4) = ( 0.1250000 -0.0721688 0.0968038), wk = 0.2500000
k( 5) = ( 0.3750000 0.6495191 0.0968038), wk = 0.2500000
k( 6) = ( 0.3750000 -0.2165064 0.0968038), wk = 0.2500000
Dense grid: 9111 G-vectors FFT dimensions: ( 20, 20, 54)
Smooth grid: 4943 G-vectors FFT dimensions: ( 18, 18, 48)
Estimated max dynamical RAM per process > 3.39 MB
Estimated total dynamical RAM > 13.58 MB
Initial potential from superposition of free atoms
starting charge 15.99979, renormalised to 16.00000
Starting wfcs are 16 randomized atomic wfcs
total cpu time spent up to now is 0.2 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -45.55818426 Ry
Harris-Foulkes estimate = -45.78070131 Ry
estimated scf accuracy < 0.38648672 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.42E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -45.61210746 Ry
Harris-Foulkes estimate = -45.61204330 Ry
estimated scf accuracy < 0.00421417 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.63E-05, avg # of iterations = 2.5
total cpu time spent up to now is 0.4 secs
total energy = -45.61275456 Ry
Harris-Foulkes estimate = -45.61270647 Ry
estimated scf accuracy < 0.00026869 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-06, avg # of iterations = 1.8
total cpu time spent up to now is 0.4 secs
total energy = -45.61278001 Ry
Harris-Foulkes estimate = -45.61278036 Ry
estimated scf accuracy < 0.00000370 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.31E-08, avg # of iterations = 3.3
total cpu time spent up to now is 0.5 secs
total energy = -45.61278275 Ry
Harris-Foulkes estimate = -45.61278260 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.36E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.5 secs
total energy = -45.61278278 Ry
Harris-Foulkes estimate = -45.61278279 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.79E-10, avg # of iterations = 2.8
total cpu time spent up to now is 0.5 secs
total energy = -45.61278279 Ry
Harris-Foulkes estimate = -45.61278279 Ry
estimated scf accuracy < 6.0E-09 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.72E-11, avg # of iterations = 2.3
total cpu time spent up to now is 0.6 secs
total energy = -45.61278279 Ry
Harris-Foulkes estimate = -45.61278279 Ry
estimated scf accuracy < 5.3E-10 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.34E-12, avg # of iterations = 3.2
total cpu time spent up to now is 0.6 secs
total energy = -45.61278279 Ry
Harris-Foulkes estimate = -45.61278279 Ry
estimated scf accuracy < 1.0E-10 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.29E-13, avg # of iterations = 2.5
total cpu time spent up to now is 0.6 secs
total energy = -45.61278279 Ry
Harris-Foulkes estimate = -45.61278279 Ry
estimated scf accuracy < 1.7E-12 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -45.61278279 Ry
Harris-Foulkes estimate = -45.61278279 Ry
estimated scf accuracy < 1.6E-12 Ry
iteration # 12 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
End of self-consistent calculation
k = 0.1250 0.2165 0.0968 ( 619 PWs) bands (ev):
-10.8945 -10.5952 0.5344 1.4501 1.5006 2.2444 2.5206 2.5563
k = 0.1250 0.5052 0.0968 ( 628 PWs) bands (ev):
-7.3330 -7.1046 -4.4133 -4.2383 0.2015 0.2933 4.5392 5.6590
k = 0.1250-0.3608 0.0968 ( 627 PWs) bands (ev):
-9.4327 -9.1599 -1.3776 -1.2545 0.9774 1.0547 2.2612 3.8298
k = 0.1250-0.0722 0.0968 ( 606 PWs) bands (ev):
-11.6367 -11.3241 -0.3581 1.4069 3.2479 3.3034 3.9269 3.9682
k = 0.3750 0.6495 0.0968 ( 630 PWs) bands (ev):
-5.6886 -5.5759 -4.7821 -4.7335 -2.1298 -2.0155 6.2547 6.8861
k = 0.3750-0.2165 0.0968 ( 623 PWs) bands (ev):
-8.7147 -8.4553 -3.0976 -2.9327 1.5908 1.6535 3.0578 4.5017
highest occupied level (ev): 6.8861
! total energy = -45.61278279 Ry
Harris-Foulkes estimate = -45.61278279 Ry
estimated scf accuracy < 4.5E-14 Ry
The total energy is the sum of the following terms:
one-electron contribution = -7.06559982 Ry
hartree contribution = 11.83976083 Ry
xc contribution = -14.07677349 Ry
ewald contribution = -36.26917740 Ry
Dispersion Correction = -0.04099291 Ry
convergence has been achieved in 12 iterations
Writing output data file /benchmarks/tempdir/graphite.save/
init_run : 0.05s CPU 0.06s WALL ( 1 calls)
electrons : 0.43s CPU 0.48s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.22s CPU 0.24s WALL ( 12 calls)
sum_band : 0.05s CPU 0.06s WALL ( 12 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 13 calls)
newd : 0.01s CPU 0.02s WALL ( 13 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 150 calls)
cegterg : 0.20s CPU 0.22s WALL ( 72 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 72 calls)
addusdens : 0.01s CPU 0.01s WALL ( 12 calls)
Called by *egterg:
h_psi : 0.16s CPU 0.17s WALL ( 243 calls)
s_psi : 0.01s CPU 0.01s WALL ( 243 calls)
g_psi : 0.00s CPU 0.00s WALL ( 165 calls)
cdiaghg : 0.03s CPU 0.03s WALL ( 237 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.01s WALL ( 243 calls)
vloc_psi : 0.14s CPU 0.15s WALL ( 243 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 243 calls)
General routines
calbec : 0.01s CPU 0.02s WALL ( 315 calls)
fft : 0.02s CPU 0.02s WALL ( 166 calls)
ffts : 0.00s CPU 0.00s WALL ( 25 calls)
fftw : 0.15s CPU 0.16s WALL ( 3858 calls)
interpolate : 0.00s CPU 0.00s WALL ( 13 calls)
Parallel routines
fft_scatt_xy : 0.02s CPU 0.03s WALL ( 4049 calls)
fft_scatt_yz : 0.06s CPU 0.07s WALL ( 4049 calls)
PWSCF : 0.62s CPU 0.76s WALL
This run was terminated on: 16: 8:33 20Sep2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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