Program PWSCF v.6.1 (svn rev. 13369) starts on 6Mar2020 at 14:33: 8
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);
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 Na.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2P renormalized
file Cl.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 301 301 109 3479 3479 725
Title:
ex_NaCl
bravais-lattice index = 2
lattice parameter (alat) = 7.5589 a.u.
unit-cell volume = 107.9734 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 16.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 38.2000 Ry
charge density cutoff = 152.8000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
celldm(1)= 7.558904 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 Na read from file:
/site/tl/home/adegary/espresso/pseudo/Na.pbe-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: 05b4deb74e3932c23ab016979dc8b5d4
Pseudo is Projector augmented-wave + core cor, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1121 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Cl read from file:
/site/tl/home/adegary/espresso/pseudo/Cl.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 530da96d25dcb7781b0586ca00827062
Pseudo is Projector augmented-wave + core cor, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1157 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Na 9.00 22.98977 Na( 1.00)
Cl 7.00 35.45300 Cl( 1.00)
6 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Na tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Cl tau( 2) = ( 0.1250000 0.1250000 0.1250000 )
number of k points= 91
cart. coord. in units 2pi/alat
highest occupied level (ev): 22.3978
! total energy = -181.87353199 Ry
Harris-Foulkes estimate = -181.87353202 Ry
estimated scf accuracy < 0.00000002 Ry
total all-electron energy = -1241.160547 Ry
The total energy is the sum of the following terms:
one-electron contribution = -65.04428795 Ry
hartree contribution = 43.50459307 Ry
xc contribution = -27.59974136 Ry
ewald contribution = -71.63551237 Ry
one-center paw contrib. = -61.09858337 Ry
convergence has been achieved in 6 iterations
Writing output data file pwscf.save
PWSCF : 11.92s CPU 13.63s WALL
This run was terminated on: 14:33:22 6Mar2020
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JOB DONE.
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