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Program PWSCF v.6.2 (svn rev. 14022:14024M) starts on 4Dec2017 at 12:52:47
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 2449 2449 609 91047 91047 11363
bravais-lattice index = 1
lattice parameter (alat) = 16.0000 a.u.
unit-cell volume = 4096.0000 (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)= 16.000000 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: 45524 G-vectors FFT dimensions: ( 60, 60, 60)
Estimated max dynamical RAM per process > 89.53 MB
Generating pointlists ...
new r_m : 0.4125 (alat units) 6.6000 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000003 0.000000
Initial potential from superposition of free atoms
starting charge 4.99999, renormalised to 5.00000
negative rho (up, down): 2.658E-05 2.658E-05
Starting wfc are 4 randomized atomic wfcs
total cpu time spent up to now is 2.1 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): 3.811E-04 4.747E-04
total cpu time spent up to now is 3.1 secs
total energy = -27.79913193 Ry
Harris-Foulkes estimate = -27.59779254 Ry
estimated scf accuracy < 0.10967407 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 = 2.19E-03, avg # of iterations = 1.0
negative rho (up, down): 6.793E-04 1.145E-03
total cpu time spent up to now is 4.2 secs
total energy = -27.82637669 Ry
Harris-Foulkes estimate = -27.80364695 Ry
estimated scf accuracy < 0.01603597 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 = 3.21E-04, avg # of iterations = 1.5
negative rho (up, down): 6.866E-04 1.083E-03
total cpu time spent up to now is 5.3 secs
total energy = -27.82749628 Ry
Harris-Foulkes estimate = -27.82769425 Ry
estimated scf accuracy < 0.00037530 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 = 7.51E-06, avg # of iterations = 2.0
negative rho (up, down): 7.464E-04 1.029E-03
total cpu time spent up to now is 6.3 secs
total energy = -27.82759763 Ry
Harris-Foulkes estimate = -27.82758974 Ry
estimated scf accuracy < 0.00000332 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 = 6.65E-08, avg # of iterations = 2.0
negative rho (up, down): 7.466E-04 1.027E-03
Magnetic moment per site:
atom: 1 charge: 4.9998 magn: 2.9998 constr: 0.0000
total cpu time spent up to now is 7.4 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev):
-19.9137 -8.2854 -8.2854 -8.2854
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev):
-15.3273 -4.1240 -4.1240 -4.1240
highest occupied, lowest unoccupied level (ev): -8.2854 -4.1240
! total energy = -27.82759918 Ry
Harris-Foulkes estimate = -27.82759909 Ry
estimated scf accuracy < 0.00000007 Ry
total all-electron energy = -109.126401 Ry
The total energy is the sum of the following terms:
one-electron contribution = -30.96020334 Ry
hartree contribution = 16.56889736 Ry
xc contribution = -5.12128610 Ry
ewald contribution = -0.00000003 Ry
one-center paw contrib. = -8.31500707 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 : 1.59s CPU 1.62s WALL ( 1 calls)
electrons : 5.32s CPU 5.34s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
potinit : 0.78s CPU 0.81s WALL ( 1 calls)
Called by electrons:
c_bands : 0.44s CPU 0.44s WALL ( 5 calls)
sum_band : 0.56s CPU 0.56s WALL ( 5 calls)
v_of_rho : 3.52s CPU 3.53s WALL ( 6 calls)
newd : 0.23s CPU 0.25s WALL ( 6 calls)
PAW_pot : 1.22s CPU 1.23s WALL ( 6 calls)
mix_rho : 0.10s CPU 0.09s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.03s WALL ( 22 calls)
regterg : 0.42s CPU 0.42s WALL ( 10 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 10 calls)
addusdens : 0.37s CPU 0.37s WALL ( 5 calls)
Called by *egterg:
h_psi : 0.42s CPU 0.42s WALL ( 27 calls)
s_psi : 0.00s CPU 0.00s WALL ( 27 calls)
g_psi : 0.00s CPU 0.00s WALL ( 15 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 25 calls)
Called by h_psi:
h_psi:pot : 0.42s CPU 0.41s WALL ( 27 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 27 calls)
vloc_psi : 0.40s CPU 0.40s WALL ( 27 calls)
add_vuspsi : 0.01s CPU 0.00s WALL ( 27 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 37 calls)
fft : 0.48s CPU 0.47s WALL ( 147 calls)
fftw : 0.41s CPU 0.41s WALL ( 126 calls)
PWSCF : 7.34s CPU 7.42s WALL
This run was terminated on: 12:52:54 4Dec2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
