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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 4:17
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
Reading input from cluster4.in
Warning: card &IONS ignored
Warning: card / ignored
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
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1369 1369 349 38401 38401 4801
bravais-lattice index = 1
lattice parameter (alat) = 12.0000 a.u.
unit-cell volume = 1728.0000 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 8
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)
celldm(1)= 12.000000 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/test-suite/..//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
PseudoPot. # 2 for H read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/H.pbe-kjpaw.UPF
MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01
Pseudo is Projector augmented-wave, Zval = 1.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: PSQ
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
N 5.00 1.00000 N( 1.00)
H 1.00 1.00000 H( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 H tau( 2) = ( 0.0833333 0.0833333 0.0833333 )
3 H tau( 3) = ( -0.0833333 -0.0833333 0.0833333 )
4 H tau( 4) = ( -0.0833333 0.0833333 -0.0833333 )
5 H tau( 5) = ( 0.0833333 -0.0833333 -0.0833333 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 30.43 MB
Check: negative/imaginary core charge= -0.000005 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000542
starting charge 8.99996, renormalised to 8.00000
negative rho (up, down): 4.822E-04 0.000E+00
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 1.0 secs
per-process dynamical memory: 16.4 Mb
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
negative rho (up, down): 3.120E-03 0.000E+00
total cpu time spent up to now is 1.3 secs
total energy = -31.86816220 Ry
Harris-Foulkes estimate = -33.54245628 Ry
estimated scf accuracy < 2.28024800 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 5.692E-03 0.000E+00
total cpu time spent up to now is 1.5 secs
total energy = -32.47178787 Ry
Harris-Foulkes estimate = -32.84536092 Ry
estimated scf accuracy < 0.70405549 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.80E-03, avg # of iterations = 2.0
negative rho (up, down): 1.206E-02 0.000E+00
total cpu time spent up to now is 1.8 secs
total energy = -32.60341812 Ry
Harris-Foulkes estimate = -32.60996394 Ry
estimated scf accuracy < 0.01212704 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.52E-04, avg # of iterations = 4.0
negative rho (up, down): 1.018E-02 0.000E+00
total cpu time spent up to now is 2.1 secs
total energy = -32.60525582 Ry
Harris-Foulkes estimate = -32.60597080 Ry
estimated scf accuracy < 0.00134711 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-05, avg # of iterations = 2.0
negative rho (up, down): 1.072E-02 0.000E+00
total cpu time spent up to now is 2.3 secs
total energy = -32.60540756 Ry
Harris-Foulkes estimate = -32.60542851 Ry
estimated scf accuracy < 0.00004207 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.26E-07, avg # of iterations = 4.0
negative rho (up, down): 1.074E-02 0.000E+00
total cpu time spent up to now is 2.6 secs
total energy = -32.60541253 Ry
Harris-Foulkes estimate = -32.60541356 Ry
estimated scf accuracy < 0.00000295 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.68E-08, avg # of iterations = 1.0
negative rho (up, down): 1.074E-02 0.000E+00
total cpu time spent up to now is 2.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-27.0638 -15.8170 -15.8170 -15.8170 -1.2004 2.3348 2.3348 2.3348
highest occupied, lowest unoccupied level (ev): -15.8170 -1.2004
! total energy = -32.60541262 Ry
Harris-Foulkes estimate = -32.60541263 Ry
estimated scf accuracy < 0.00000002 Ry
total all-electron energy = -113.904214 Ry
The total energy is the sum of the following terms:
one-electron contribution = -48.67529321 Ry
hartree contribution = 24.14789868 Ry
xc contribution = -8.20123206 Ry
ewald contribution = 8.44118561 Ry
one-center paw contrib. = -8.31797165 Ry
charge density inside the Wigner-Seitz cell: 8.00000000
reference position (x0): 0.00000000 0.00000000 0.00000000 bohr
Dipole moments (with respect to x0):
Elect -0.0000 -0.0000 -0.0000 au (Ha), -0.0000 -0.0000 -0.0000 Debye
Ionic 0.0000 0.0000 0.0000 au (Ha), 0.0000 0.0000 0.0000 Debye
Total -0.0000 -0.0000 -0.0000 au (Ha), -0.0000 -0.0000 -0.0000 Debye
Electrons quadrupole moment -21.94536457 a.u. (Ha)
Ions quadrupole moment 12.00000000 a.u. (Ha)
Total quadrupole moment -9.94536457 a.u. (Ha)
********* MAKOV-PAYNE CORRECTION *********
Makov-Payne correction with Madelung constant = 2.8373
Makov-Payne correction 0.23644167 Ry = 3.217 eV (1st order, 1/a0)
0.02410824 Ry = 0.328 eV (2nd order, 1/a0^3)
0.26054991 Ry = 3.545 eV (total)
! Total+Makov-Payne energy = -32.34486271 Ry
Corrected vacuum level = 5.58708726 eV
convergence has been achieved in 7 iterations
Writing output data file pwscf.save
init_run : 0.72s CPU 0.72s WALL ( 1 calls)
electrons : 1.88s CPU 1.89s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.19s CPU 0.19s WALL ( 1 calls)
Called by electrons:
c_bands : 0.39s CPU 0.39s WALL ( 7 calls)
sum_band : 0.22s CPU 0.23s WALL ( 7 calls)
v_of_rho : 0.72s CPU 0.72s WALL ( 8 calls)
newd : 0.13s CPU 0.14s WALL ( 8 calls)
PAW_pot : 0.54s CPU 0.53s WALL ( 8 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 15 calls)
regterg : 0.38s CPU 0.38s WALL ( 7 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 7 calls)
addusdens : 0.11s CPU 0.13s WALL ( 7 calls)
Called by *egterg:
h_psi : 0.33s CPU 0.33s WALL ( 25 calls)
s_psi : 0.01s CPU 0.01s WALL ( 25 calls)
g_psi : 0.00s CPU 0.00s WALL ( 17 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls)
Called by h_psi:
h_psi:pot : 0.32s CPU 0.33s WALL ( 25 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 25 calls)
vloc_psi : 0.30s CPU 0.30s WALL ( 25 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 25 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 32 calls)
fft : 0.28s CPU 0.29s WALL ( 103 calls)
fftw : 0.34s CPU 0.32s WALL ( 200 calls)
PWSCF : 2.95s CPU 2.97s WALL
This run was terminated on: 10: 4:20 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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