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Program PWSCF v.6.2 (svn rev. 14022:14024M) starts on 5Dec2017 at 22:55:15
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
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 N.pbe-kjpaw.UPF: wavefunction(s) 2P renormalized
gamma-point specific algorithms are used
Message from routine setup:
the system is metallic, specify occupations
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 3809 3809 949 177509 177509 22119
bravais-lattice index = 1
lattice parameter (alat) = 20.0000 a.u.
unit-cell volume = 8000.0000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 5.00 (up: 4.00, down: 1.00)
number of Kohn-Sham states= 4
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 120.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
Assuming isolated system, Martyna-Tuckerman method
celldm(1)= 20.000000 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
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 1.000000 )
PseudoPot. # 1 for N read from file:
/home/giannozz/trunk/espresso/pseudo/N.pbe-kjpaw.UPF
MD5 check sum: 784def1e20c8513c628b118ec611e520
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1085 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
N 5.00 1.00000 N ( 1.00)
Starting magnetic structure
atomic species magnetization
N 0.000
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 88755 G-vectors FFT dimensions: ( 72, 72, 72)
Estimated max dynamical RAM per process > 168.99 MB
Generating pointlists ...
new r_m : 0.4125 (alat units) 8.2500 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 4.99999, renormalised to 5.00000
negative rho (up, down): 6.468E-05 6.468E-05
Starting wfc are 4 randomized atomic wfcs
total cpu time spent up to now is 3.0 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 6.982E-04 7.803E-04
total cpu time spent up to now is 4.8 secs
total energy = -27.79914618 Ry
Harris-Foulkes estimate = -27.59773004 Ry
estimated scf accuracy < 0.10976003 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.20E-03, avg # of iterations = 1.0
negative rho (up, down): 1.194E-03 1.586E-03
total cpu time spent up to now is 6.6 secs
total energy = -27.82630499 Ry
Harris-Foulkes estimate = -27.80348426 Ry
estimated scf accuracy < 0.01597979 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.20E-04, avg # of iterations = 1.5
negative rho (up, down): 1.197E-03 1.511E-03
total cpu time spent up to now is 8.4 secs
total energy = -27.82731945 Ry
Harris-Foulkes estimate = -27.82754530 Ry
estimated scf accuracy < 0.00041051 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.21E-06, avg # of iterations = 2.0
negative rho (up, down): 1.252E-03 1.455E-03
total cpu time spent up to now is 10.3 secs
total energy = -27.82741632 Ry
Harris-Foulkes estimate = -27.82740827 Ry
estimated scf accuracy < 0.00000236 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.71E-08, avg # of iterations = 2.0
negative rho (up, down): 1.259E-03 1.450E-03
Magnetic moment per site:
atom: 1 charge: 5.0000 magn: 3.0000 constr: 0.0000
total cpu time spent up to now is 12.1 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev):
-19.9188 -8.2897 -8.2897 -8.2897
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev):
-15.3336 -4.1292 -4.1292 -4.1292
highest occupied, lowest unoccupied level (ev): -8.2897 -4.1292
! total energy = -27.82741582 Ry
Harris-Foulkes estimate = -27.82741752 Ry
estimated scf accuracy < 0.00000008 Ry
total all-electron energy = -109.126217 Ry
The total energy is the sum of the following terms:
one-electron contribution = -30.95994123 Ry
hartree contribution = 16.56868455 Ry
xc contribution = -5.12119082 Ry
ewald contribution = -0.00000003 Ry
one-center paw contrib. = -8.31496828 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
convergence has been achieved in 5 iterations
Writing output data file N.save
init_run : 2.44s CPU 2.56s WALL ( 1 calls)
electrons : 8.95s CPU 9.14s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.10s CPU 0.10s WALL ( 1 calls)
potinit : 1.22s CPU 1.24s WALL ( 1 calls)
Called by electrons:
c_bands : 1.05s CPU 1.06s WALL ( 5 calls)
sum_band : 1.21s CPU 1.28s WALL ( 5 calls)
v_of_rho : 5.94s CPU 5.98s WALL ( 6 calls)
newd : 0.46s CPU 0.54s WALL ( 6 calls)
PAW_pot : 1.22s CPU 1.23s WALL ( 6 calls)
mix_rho : 0.21s CPU 0.22s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.06s WALL ( 22 calls)
regterg : 1.00s CPU 1.00s WALL ( 10 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 10 calls)
addusdens : 0.76s CPU 0.83s WALL ( 5 calls)
Called by *egterg:
h_psi : 1.01s CPU 1.02s WALL ( 27 calls)
s_psi : 0.01s CPU 0.01s WALL ( 27 calls)
g_psi : 0.01s CPU 0.01s WALL ( 15 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 25 calls)
Called by h_psi:
h_psi:pot : 1.00s CPU 1.01s WALL ( 27 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 27 calls)
vloc_psi : 0.97s CPU 0.99s WALL ( 27 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 27 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 37 calls)
fft : 1.16s CPU 1.25s WALL ( 147 calls)
fftw : 1.02s CPU 1.02s WALL ( 126 calls)
PWSCF : 11.83s CPU 12.16s WALL
This run was terminated on: 22:55:27 5Dec2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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