Program PWSCF v.5.4.0 starts on 11Feb2017 at 14:54:27
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
Parallel version (MPI & OpenMP), running on 72 processor cores
Number of MPI processes: 36
Threads/MPI process: 2
R & G space division: proc/nbgrp/npool/nimage = 36
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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized
file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized
file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 55 35 10 3110 1547 244
Max 56 36 11 3118 1577 247
Sum 1997 1261 371 112065 56223 8839
bravais-lattice index = 14
lattice parameter (alat) = 9.2313 a.u.
unit-cell volume = 1176.3504 (a.u.)^3
number of atoms/cell = 15
number of atomic types = 3
number of electrons = 104.00
number of Kohn-Sham states= 124
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 317.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 9.231311 celldm(2)= 1.038690 celldm(3)= 1.646606
celldm(4)= -0.087666 celldm(5)= -0.134997 celldm(6)= -0.446198
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.463461 0.929559 0.000000 )
a(3) = ( -0.222287 -0.272126 1.608679 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.498582 0.222521 )
b(2) = ( 0.000000 1.075779 0.181980 )
b(3) = ( 0.000000 0.000000 0.621628 )
PseudoPot. # 1 for Ba read from file:
/users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 3006f3397849ee49953ff32be8e81b23
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1251 points, 11 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 0
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 1
l(8) = 2
l(9) = 2
l(10) = 2
l(11) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for F read from file:
/users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1105 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Sb read from file:
/users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 6eab79124e5b154cf38452ae12125a85
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1243 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ba 10.00 137.32700 Ba( 1.00)
F 7.00 18.99840 F( 1.00)
Sb 5.00 121.76000 Sb( 1.00)
No symmetry found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group C_1 (1)
there are 2 classes and 1 irreducible representations
the character table:
E -E
G_2 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
Cartesian axes
number of k points= 38 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333
k( 2) = ( 0.0000000 0.0000000 0.2072093), wk = 0.0266667
k( 3) = ( 0.0000000 0.2151557 0.0363960), wk = 0.0266667
k( 4) = ( 0.0000000 0.2151557 0.2436053), wk = 0.0266667
k( 5) = ( 0.0000000 0.2151557 -0.1708133), wk = 0.0266667
k( 6) = ( 0.0000000 0.4303115 0.0727920), wk = 0.0266667
k( 7) = ( 0.0000000 0.4303115 0.2800013), wk = 0.0266667
k( 8) = ( 0.0000000 0.4303115 -0.1344173), wk = 0.0266667
k( 9) = ( 0.2000000 0.0997163 0.0445041), wk = 0.0266667
k( 10) = ( 0.2000000 0.0997163 0.2517135), wk = 0.0266667
k( 11) = ( 0.2000000 0.0997163 -0.1627052), wk = 0.0266667
k( 12) = ( 0.2000000 0.3148721 0.0809001), wk = 0.0266667
k( 13) = ( 0.2000000 0.3148721 0.2881095), wk = 0.0266667
k( 14) = ( 0.2000000 0.3148721 -0.1263092), wk = 0.0266667
k( 15) = ( 0.2000000 0.5300278 0.1172961), wk = 0.0266667
k( 16) = ( 0.2000000 0.5300278 0.3245054), wk = 0.0266667
k( 17) = ( 0.2000000 0.5300278 -0.0899132), wk = 0.0266667
k( 18) = ( 0.2000000 -0.3305951 -0.0282879), wk = 0.0266667
k( 19) = ( 0.2000000 -0.3305951 0.1789215), wk = 0.0266667
k( 20) = ( 0.2000000 -0.3305951 -0.2354972), wk = 0.0266667
k( 21) = ( 0.2000000 -0.1154394 0.0081081), wk = 0.0266667
k( 22) = ( 0.2000000 -0.1154394 0.2153175), wk = 0.0266667
k( 23) = ( 0.2000000 -0.1154394 -0.1991012), wk = 0.0266667
k( 24) = ( 0.4000000 0.1994326 0.0890083), wk = 0.0266667
k( 25) = ( 0.4000000 0.1994326 0.2962176), wk = 0.0266667
k( 26) = ( 0.4000000 0.1994326 -0.1182011), wk = 0.0266667
k( 27) = ( 0.4000000 0.4145884 0.1254042), wk = 0.0266667
k( 28) = ( 0.4000000 0.4145884 0.3326136), wk = 0.0266667
k( 29) = ( 0.4000000 0.4145884 -0.0818051), wk = 0.0266667
k( 30) = ( 0.4000000 0.6297441 0.1618002), wk = 0.0266667
k( 31) = ( 0.4000000 0.6297441 0.3690096), wk = 0.0266667
k( 32) = ( 0.4000000 0.6297441 -0.0454091), wk = 0.0266667
k( 33) = ( 0.4000000 -0.2308788 0.0162163), wk = 0.0266667
k( 34) = ( 0.4000000 -0.2308788 0.2234256), wk = 0.0266667
k( 35) = ( 0.4000000 -0.2308788 -0.1909931), wk = 0.0266667
k( 36) = ( 0.4000000 -0.0157231 0.0526123), wk = 0.0266667
k( 37) = ( 0.4000000 -0.0157231 0.2598216), wk = 0.0266667
k( 38) = ( 0.4000000 -0.0157231 -0.1545971), wk = 0.0266667
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667
k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667
k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667
k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667
k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667
k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667
k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667
k( 9) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0266667
k( 10) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0266667
k( 11) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0266667
k( 12) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667
k( 13) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667
k( 14) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667
k( 15) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667
k( 16) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667
k( 17) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0266667
k( 18) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667
k( 19) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667
k( 20) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0266667
k( 21) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667
k( 22) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667
k( 23) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0266667
k( 24) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0266667
k( 25) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0266667
k( 26) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0266667
k( 27) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667
k( 28) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667
k( 29) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0266667
k( 30) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667
k( 31) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667
k( 32) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667
k( 33) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667
k( 34) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667
k( 35) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0266667
k( 36) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667
k( 37) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667
k( 38) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0266667
Dense grid: 112065 G-vectors FFT dimensions: ( 54, 60, 90)
Smooth grid: 56223 G-vectors FFT dimensions: ( 45, 45, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.74 Mb ( 392, 124)
NL pseudopotentials 0.81 Mb ( 196, 271)
Each V/rho on FFT grid 0.15 Mb ( 9720)
Each G-vector array 0.02 Mb ( 3111)
G-vector shells 0.02 Mb ( 3069)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.97 Mb ( 392, 496)
Each subspace H/S matrix 0.23 Mb ( 124, 124)
Each <psi_i|beta_j> matrix 1.03 Mb ( 271, 2, 124)
Arrays for rho mixing 1.19 Mb ( 9720, 8)
Initial potential from superposition of free atoms
starting charge 103.98180, renormalised to 104.00000
Starting wfc are 122 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 9.0 secs
per-process dynamical memory: 6.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.6
total cpu time spent up to now is 31.3 secs
total energy = -685.76574757 Ry
Harris-Foulkes estimate = -687.34489880 Ry
estimated scf accuracy < 2.19531204 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.11E-03, avg # of iterations = 3.4
total cpu time spent up to now is 52.4 secs
total energy = -686.35050813 Ry
Harris-Foulkes estimate = -687.01775109 Ry
estimated scf accuracy < 1.23833244 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.19E-03, avg # of iterations = 2.0
negative rho (up, down): 2.809E-03 0.000E+00
total cpu time spent up to now is 70.3 secs
total energy = -686.62452967 Ry
Harris-Foulkes estimate = -686.62810270 Ry
estimated scf accuracy < 0.01649688 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.59E-05, avg # of iterations = 4.7
negative rho (up, down): 2.108E-02 0.000E+00
total cpu time spent up to now is 96.7 secs
total energy = -686.67771118 Ry
Harris-Foulkes estimate = -686.64328267 Ry
estimated scf accuracy < 0.02919007 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.59E-05, avg # of iterations = 3.0
negative rho (up, down): 1.383E-03 0.000E+00
total cpu time spent up to now is 118.8 secs
total energy = -686.51163410 Ry
Harris-Foulkes estimate = -686.71772855 Ry
estimated scf accuracy < 0.18330740 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.59E-05, avg # of iterations = 3.7
negative rho (up, down): 2.906E-03 0.000E+00
total cpu time spent up to now is 143.2 secs
total energy = -686.63167808 Ry
Harris-Foulkes estimate = -686.62438119 Ry
estimated scf accuracy < 0.00503034 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.84E-06, avg # of iterations = 4.2
negative rho (up, down): 7.890E-05 0.000E+00
total cpu time spent up to now is 166.0 secs
total energy = -686.61446608 Ry
Harris-Foulkes estimate = -686.63447616 Ry
estimated scf accuracy < 0.01394159 Ry
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.84E-06, avg # of iterations = 2.2
negative rho (up, down): 1.453E-04 0.000E+00
total cpu time spent up to now is 186.0 secs
total energy = -686.62623355 Ry
Harris-Foulkes estimate = -686.62543414 Ry
estimated scf accuracy < 0.00059619 Ry
iteration # 9 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.73E-07, avg # of iterations = 2.0
negative rho (up, down): 1.276E-06 0.000E+00
total cpu time spent up to now is 203.9 secs
total energy = -686.62489280 Ry
Harris-Foulkes estimate = -686.62653841 Ry
estimated scf accuracy < 0.00136834 Ry
iteration # 10 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.73E-07, avg # of iterations = 2.0
total cpu time spent up to now is 222.8 secs
total energy = -686.62567814 Ry
Harris-Foulkes estimate = -686.62570689 Ry
estimated scf accuracy < 0.00022039 Ry
iteration # 11 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.12E-07, avg # of iterations = 2.0
total cpu time spent up to now is 240.7 secs
total energy = -686.62570676 Ry
Harris-Foulkes estimate = -686.62574987 Ry
estimated scf accuracy < 0.00022005 Ry
iteration # 12 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.12E-07, avg # of iterations = 2.0
total cpu time spent up to now is 256.1 secs
total energy = -686.62555744 Ry
Harris-Foulkes estimate = -686.62571582 Ry
estimated scf accuracy < 0.00016554 Ry
iteration # 13 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.59E-07, avg # of iterations = 2.0
total cpu time spent up to now is 274.7 secs
total energy = -686.62563141 Ry
Harris-Foulkes estimate = -686.62562372 Ry
estimated scf accuracy < 0.00003957 Ry
iteration # 14 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.80E-08, avg # of iterations = 2.7
total cpu time spent up to now is 293.9 secs
total energy = -686.62554292 Ry
Harris-Foulkes estimate = -686.62568624 Ry
estimated scf accuracy < 0.00011254 Ry
iteration # 15 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.80E-08, avg # of iterations = 2.6
total cpu time spent up to now is 313.8 secs
total energy = -686.62560821 Ry
Harris-Foulkes estimate = -686.62560734 Ry
estimated scf accuracy < 0.00001077 Ry
iteration # 16 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-08, avg # of iterations = 2.0
total cpu time spent up to now is 331.8 secs
total energy = -686.62560684 Ry
Harris-Foulkes estimate = -686.62561674 Ry
estimated scf accuracy < 0.00001983 Ry
iteration # 17 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-08, avg # of iterations = 2.0
total cpu time spent up to now is 349.7 secs
total energy = -686.62560683 Ry
Harris-Foulkes estimate = -686.62561089 Ry
estimated scf accuracy < 0.00001056 Ry
iteration # 18 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-08, avg # of iterations = 2.0
total cpu time spent up to now is 367.6 secs
total energy = -686.62561362 Ry
Harris-Foulkes estimate = -686.62561150 Ry
estimated scf accuracy < 0.00001091 Ry
iteration # 19 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-08, avg # of iterations = 2.6
total cpu time spent up to now is 387.2 secs
total energy = -686.62559738 Ry
Harris-Foulkes estimate = -686.62563442 Ry
estimated scf accuracy < 0.00004009 Ry
iteration # 20 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-08, avg # of iterations = 2.9
total cpu time spent up to now is 407.9 secs
total energy = -686.62562040 Ry
Harris-Foulkes estimate = -686.62562550 Ry
estimated scf accuracy < 0.00003407 Ry
iteration # 21 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-08, avg # of iterations = 2.0
total cpu time spent up to now is 424.0 secs
total energy = -686.62560282 Ry
Harris-Foulkes estimate = -686.62562162 Ry
estimated scf accuracy < 0.00002925 Ry
iteration # 22 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-08, avg # of iterations = 2.2
total cpu time spent up to now is 442.9 secs
total energy = -686.62560800 Ry
Harris-Foulkes estimate = -686.62561428 Ry
estimated scf accuracy < 0.00001596 Ry
iteration # 23 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-08, avg # of iterations = 2.0
total cpu time spent up to now is 460.7 secs
total energy = -686.62560984 Ry
Harris-Foulkes estimate = -686.62561045 Ry
estimated scf accuracy < 0.00001020 Ry
iteration # 24 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.0
total cpu time spent up to now is 478.8 secs
total energy = -686.62560665 Ry
Harris-Foulkes estimate = -686.62561261 Ry
estimated scf accuracy < 0.00001227 Ry
iteration # 25 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.0
total cpu time spent up to now is 496.7 secs
total energy = -686.62561634 Ry
Harris-Foulkes estimate = -686.62561312 Ry
estimated scf accuracy < 0.00001338 Ry
iteration # 26 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.6
total cpu time spent up to now is 516.6 secs
total energy = -686.62559416 Ry
Harris-Foulkes estimate = -686.62564247 Ry
estimated scf accuracy < 0.00005618 Ry
iteration # 27 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 538.2 secs
total energy = -686.62556198 Ry
Harris-Foulkes estimate = -686.62566295 Ry
estimated scf accuracy < 0.00008482 Ry
iteration # 28 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 559.9 secs
total energy = -686.62562419 Ry
Harris-Foulkes estimate = -686.62561979 Ry
estimated scf accuracy < 0.00003039 Ry
iteration # 29 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.0
total cpu time spent up to now is 578.1 secs
total energy = -686.62560905 Ry
Harris-Foulkes estimate = -686.62562565 Ry
estimated scf accuracy < 0.00003483 Ry
iteration # 30 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.1
total cpu time spent up to now is 596.8 secs
total energy = -686.62560874 Ry
Harris-Foulkes estimate = -686.62562294 Ry
estimated scf accuracy < 0.00002966 Ry
iteration # 31 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.0
total cpu time spent up to now is 614.7 secs
total energy = -686.62561630 Ry
Harris-Foulkes estimate = -686.62561756 Ry
estimated scf accuracy < 0.00002146 Ry
iteration # 32 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 1.1
total cpu time spent up to now is 629.0 secs
total energy = -686.62559927 Ry
Harris-Foulkes estimate = -686.62561644 Ry
estimated scf accuracy < 0.00001965 Ry
iteration # 33 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.0
total cpu time spent up to now is 648.1 secs
total energy = -686.62561350 Ry
Harris-Foulkes estimate = -686.62561612 Ry
estimated scf accuracy < 0.00001660 Ry
iteration # 34 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 669.5 secs
total energy = -686.62560931 Ry
Harris-Foulkes estimate = -686.62565629 Ry
estimated scf accuracy < 0.00006912 Ry
iteration # 35 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 691.2 secs
total energy = -686.62561312 Ry
Harris-Foulkes estimate = -686.62566677 Ry
estimated scf accuracy < 0.00008829 Ry
iteration # 36 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.0
total cpu time spent up to now is 710.2 secs
total energy = -686.62561044 Ry
Harris-Foulkes estimate = -686.62562865 Ry
estimated scf accuracy < 0.00004326 Ry
iteration # 37 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 731.1 secs
total energy = -686.62559058 Ry
Harris-Foulkes estimate = -686.62562941 Ry
estimated scf accuracy < 0.00003909 Ry
iteration # 38 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.3
total cpu time spent up to now is 750.8 secs
total energy = -686.62561423 Ry
Harris-Foulkes estimate = -686.62561586 Ry
estimated scf accuracy < 0.00001883 Ry
iteration # 39 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.0
total cpu time spent up to now is 768.8 secs
total energy = -686.62561629 Ry
Harris-Foulkes estimate = -686.62561786 Ry
estimated scf accuracy < 0.00001986 Ry
iteration # 40 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.0
total cpu time spent up to now is 784.2 secs
total energy = -686.62561030 Ry
Harris-Foulkes estimate = -686.62561656 Ry
estimated scf accuracy < 0.00001846 Ry
iteration # 41 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.0
total cpu time spent up to now is 802.3 secs
total energy = -686.62562109 Ry
Harris-Foulkes estimate = -686.62561646 Ry
estimated scf accuracy < 0.00001802 Ry
iteration # 42 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 823.5 secs
total energy = -686.62557362 Ry
Harris-Foulkes estimate = -686.62566620 Ry
estimated scf accuracy < 0.00008497 Ry
iteration # 43 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 846.7 secs
total energy = -686.62551284 Ry
Harris-Foulkes estimate = -686.62572704 Ry
estimated scf accuracy < 0.00017153 Ry
iteration # 44 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 868.8 secs
total energy = -686.62563591 Ry
Harris-Foulkes estimate = -686.62561862 Ry
estimated scf accuracy < 0.00003053 Ry
iteration # 45 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.0
total cpu time spent up to now is 888.2 secs
total energy = -686.62556816 Ry
Harris-Foulkes estimate = -686.62564960 Ry
estimated scf accuracy < 0.00006302 Ry
iteration # 46 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 909.7 secs
total energy = -686.62561017 Ry
Harris-Foulkes estimate = -686.62561782 Ry
estimated scf accuracy < 0.00002340 Ry
iteration # 47 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.0
total cpu time spent up to now is 928.1 secs
total energy = -686.62561740 Ry
Harris-Foulkes estimate = -686.62561896 Ry
estimated scf accuracy < 0.00002425 Ry
iteration # 48 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.0
total cpu time spent up to now is 943.6 secs
total energy = -686.62561496 Ry
Harris-Foulkes estimate = -686.62561795 Ry
estimated scf accuracy < 0.00002317 Ry
iteration # 49 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.0
total cpu time spent up to now is 962.1 secs
total energy = -686.62561303 Ry
Harris-Foulkes estimate = -686.62562371 Ry
estimated scf accuracy < 0.00002951 Ry
iteration # 50 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.5
total cpu time spent up to now is 982.5 secs
total energy = -686.62561493 Ry
Harris-Foulkes estimate = -686.62564170 Ry
estimated scf accuracy < 0.00005573 Ry
iteration # 51 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1005.3 secs
total energy = -686.62549377 Ry
Harris-Foulkes estimate = -686.62577095 Ry
estimated scf accuracy < 0.00023927 Ry
iteration # 52 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1028.6 secs
total energy = -686.62560586 Ry
Harris-Foulkes estimate = -686.62570342 Ry
estimated scf accuracy < 0.00014433 Ry
iteration # 53 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1049.7 secs
total energy = -686.62560878 Ry
Harris-Foulkes estimate = -686.62563854 Ry
estimated scf accuracy < 0.00006195 Ry
iteration # 54 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1071.0 secs
total energy = -686.62553977 Ry
Harris-Foulkes estimate = -686.62566293 Ry
estimated scf accuracy < 0.00008475 Ry
iteration # 55 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1092.9 secs
total energy = -686.62560389 Ry
Harris-Foulkes estimate = -686.62563345 Ry
estimated scf accuracy < 0.00004387 Ry
iteration # 56 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1114.2 secs
total energy = -686.62563538 Ry
Harris-Foulkes estimate = -686.62563276 Ry
estimated scf accuracy < 0.00004723 Ry
iteration # 57 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.0
negative rho (up, down): 1.508E-08 0.000E+00
total cpu time spent up to now is 1129.5 secs
total energy = -686.62563736 Ry
Harris-Foulkes estimate = -686.62563571 Ry
estimated scf accuracy < 0.00005087 Ry
iteration # 58 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1151.5 secs
total energy = -686.62546693 Ry
Harris-Foulkes estimate = -686.62577077 Ry
estimated scf accuracy < 0.00023437 Ry
iteration # 59 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1175.5 secs
total energy = -686.62562907 Ry
Harris-Foulkes estimate = -686.62575086 Ry
estimated scf accuracy < 0.00020678 Ry
iteration # 60 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1198.6 secs
total energy = -686.62556595 Ry
Harris-Foulkes estimate = -686.62582364 Ry
estimated scf accuracy < 0.00031884 Ry
iteration # 61 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1220.4 secs
total energy = -686.62563900 Ry
Harris-Foulkes estimate = -686.62567090 Ry
estimated scf accuracy < 0.00012829 Ry
iteration # 62 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1241.3 secs
total energy = -686.62566404 Ry
Harris-Foulkes estimate = -686.62565767 Ry
estimated scf accuracy < 0.00009250 Ry
iteration # 63 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1262.6 secs
total energy = -686.62561015 Ry
Harris-Foulkes estimate = -686.62569950 Ry
estimated scf accuracy < 0.00014319 Ry
iteration # 64 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1284.1 secs
total energy = -686.62565409 Ry
Harris-Foulkes estimate = -686.62565489 Ry
estimated scf accuracy < 0.00008736 Ry
iteration # 65 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.0
negative rho (up, down): 3.292E-06 0.000E+00
total cpu time spent up to now is 1302.2 secs
total energy = -686.62568692 Ry
Harris-Foulkes estimate = -686.62565954 Ry
estimated scf accuracy < 0.00008719 Ry
iteration # 66 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
negative rho (up, down): 2.551E-07 0.000E+00
total cpu time spent up to now is 1325.4 secs
total energy = -686.62557415 Ry
Harris-Foulkes estimate = -686.62589250 Ry
estimated scf accuracy < 0.00040787 Ry
iteration # 67 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
negative rho (up, down): 1.382E-06 0.000E+00
total cpu time spent up to now is 1351.1 secs
total energy = -686.62494637 Ry
Harris-Foulkes estimate = -686.62654580 Ry
estimated scf accuracy < 0.00126344 Ry
iteration # 68 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
negative rho (up, down): 1.924E-05 0.000E+00
total cpu time spent up to now is 1376.7 secs
total energy = -686.62585021 Ry
Harris-Foulkes estimate = -686.62587075 Ry
estimated scf accuracy < 0.00047753 Ry
iteration # 69 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
negative rho (up, down): 4.041E-06 0.000E+00
total cpu time spent up to now is 1399.4 secs
total energy = -686.62576431 Ry
Harris-Foulkes estimate = -686.62599692 Ry
estimated scf accuracy < 0.00062405 Ry
iteration # 70 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
negative rho (up, down): 8.995E-06 0.000E+00
total cpu time spent up to now is 1421.0 secs
total energy = -686.62580141 Ry
Harris-Foulkes estimate = -686.62586779 Ry
estimated scf accuracy < 0.00046487 Ry
iteration # 71 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1442.8 secs
total energy = -686.62575563 Ry
Harris-Foulkes estimate = -686.62586854 Ry
estimated scf accuracy < 0.00044385 Ry
iteration # 72 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1465.8 secs
total energy = -686.62581738 Ry
Harris-Foulkes estimate = -686.62591800 Ry
estimated scf accuracy < 0.00048923 Ry
iteration # 73 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
negative rho (up, down): 8.231E-07 0.000E+00
total cpu time spent up to now is 1487.9 secs
total energy = -686.62587738 Ry
Harris-Foulkes estimate = -686.62588151 Ry
estimated scf accuracy < 0.00045769 Ry
iteration # 74 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
negative rho (up, down): 3.988E-04 0.000E+00
total cpu time spent up to now is 1509.1 secs
total energy = -686.62647963 Ry
Harris-Foulkes estimate = -686.62592230 Ry
estimated scf accuracy < 0.00051238 Ry
iteration # 75 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 4.0
negative rho (up, down): 3.054E-04 0.000E+00
total cpu time spent up to now is 1539.5 secs
total energy = -686.62309953 Ry
Harris-Foulkes estimate = -686.62938983 Ry
estimated scf accuracy < 0.00529896 Ry
iteration # 76 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 4.0
negative rho (up, down): 1.851E-04 0.000E+00
total cpu time spent up to now is 1569.6 secs
total energy = -686.62593369 Ry
Harris-Foulkes estimate = -686.62766796 Ry
estimated scf accuracy < 0.00332397 Ry
iteration # 77 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
negative rho (up, down): 1.592E-04 0.000E+00
total cpu time spent up to now is 1595.1 secs
total energy = -686.62701957 Ry
Harris-Foulkes estimate = -686.62678323 Ry
estimated scf accuracy < 0.00219640 Ry
iteration # 78 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
negative rho (up, down): 4.109E-06 0.000E+00
total cpu time spent up to now is 1619.8 secs
total energy = -686.62368781 Ry
Harris-Foulkes estimate = -686.62735514 Ry
estimated scf accuracy < 0.00280015 Ry
iteration # 79 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 4.0
negative rho (up, down): 1.286E-06 0.000E+00
total cpu time spent up to now is 1649.3 secs
total energy = -686.62573093 Ry
Harris-Foulkes estimate = -686.62575563 Ry
estimated scf accuracy < 0.00039609 Ry
iteration # 80 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
negative rho (up, down): 1.164E-06 0.000E+00
total cpu time spent up to now is 1672.7 secs
total energy = -686.62566084 Ry
Harris-Foulkes estimate = -686.62608984 Ry
estimated scf accuracy < 0.00075063 Ry
iteration # 81 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
negative rho (up, down): 4.463E-06 0.000E+00
total cpu time spent up to now is 1695.1 secs
total energy = -686.62545665 Ry
Harris-Foulkes estimate = -686.62581213 Ry
estimated scf accuracy < 0.00040081 Ry
iteration # 82 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
negative rho (up, down): 9.621E-05 0.000E+00
total cpu time spent up to now is 1719.6 secs
total energy = -686.62574123 Ry
Harris-Foulkes estimate = -686.62578958 Ry
estimated scf accuracy < 0.00029769 Ry
iteration # 83 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
negative rho (up, down): 1.742E-04 0.000E+00
total cpu time spent up to now is 1744.3 secs
total energy = -686.62580357 Ry
Harris-Foulkes estimate = -686.62635452 Ry
estimated scf accuracy < 0.00111964 Ry
iteration # 84 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.3
total cpu time spent up to now is 1772.4 secs
total energy = -686.62365287 Ry
Harris-Foulkes estimate = -686.62763788 Ry
estimated scf accuracy < 0.00294805 Ry
iteration # 85 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 4.0
negative rho (up, down): 1.274E-06 0.000E+00
total cpu time spent up to now is 1802.4 secs
total energy = -686.62584445 Ry
Harris-Foulkes estimate = -686.62568611 Ry
estimated scf accuracy < 0.00031362 Ry
iteration # 86 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
negative rho (up, down): 2.307E-06 0.000E+00
total cpu time spent up to now is 1824.2 secs
total energy = -686.62538124 Ry
Harris-Foulkes estimate = -686.62589163 Ry
estimated scf accuracy < 0.00045073 Ry
iteration # 87 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1848.9 secs
total energy = -686.62557211 Ry
Harris-Foulkes estimate = -686.62574263 Ry
estimated scf accuracy < 0.00022140 Ry
iteration # 88 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1871.3 secs
total energy = -686.62573781 Ry
Harris-Foulkes estimate = -686.62567825 Ry
estimated scf accuracy < 0.00012808 Ry
iteration # 89 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1894.4 secs
total energy = -686.62563846 Ry
Harris-Foulkes estimate = -686.62583038 Ry
estimated scf accuracy < 0.00033694 Ry
iteration # 90 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1916.8 secs
total energy = -686.62574543 Ry
Harris-Foulkes estimate = -686.62576488 Ry
estimated scf accuracy < 0.00025887 Ry
iteration # 91 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
negative rho (up, down): 6.918E-05 0.000E+00
total cpu time spent up to now is 1940.2 secs
total energy = -686.62590614 Ry
Harris-Foulkes estimate = -686.62597955 Ry
estimated scf accuracy < 0.00052423 Ry
iteration # 92 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.3
total cpu time spent up to now is 1966.6 secs
total energy = -686.62501804 Ry
Harris-Foulkes estimate = -686.62685058 Ry
estimated scf accuracy < 0.00173021 Ry
iteration # 93 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1991.7 secs
total energy = -686.62593460 Ry
Harris-Foulkes estimate = -686.62584032 Ry
estimated scf accuracy < 0.00049278 Ry
iteration # 94 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 2014.6 secs
total energy = -686.62529686 Ry
Harris-Foulkes estimate = -686.62602740 Ry
estimated scf accuracy < 0.00064411 Ry
iteration # 95 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 2039.5 secs
total energy = -686.62565379 Ry
Harris-Foulkes estimate = -686.62573310 Ry
estimated scf accuracy < 0.00023253 Ry
iteration # 96 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 2060.6 secs
total energy = -686.62569756 Ry
Harris-Foulkes estimate = -686.62569330 Ry
estimated scf accuracy < 0.00016108 Ry
iteration # 97 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 2.0
negative rho (up, down): 1.070E-04 0.000E+00
total cpu time spent up to now is 2080.5 secs
total energy = -686.62606449 Ry
Harris-Foulkes estimate = -686.62571391 Ry
estimated scf accuracy < 0.00017641 Ry
iteration # 98 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 4.0
total cpu time spent up to now is 2109.7 secs
total energy = -686.62416212 Ry
Harris-Foulkes estimate = -686.62760144 Ry
estimated scf accuracy < 0.00278329 Ry
iteration # 99 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.3
total cpu time spent up to now is 2136.9 secs
total energy = -686.62625387 Ry
Harris-Foulkes estimate = -686.62596837 Ry
estimated scf accuracy < 0.00073440 Ry
iteration #100 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 2160.6 secs
total energy = -686.62543888 Ry
Harris-Foulkes estimate = -686.62639929 Ry
estimated scf accuracy < 0.00117617 Ry
End of self-consistent calculation
convergence NOT achieved after 100 iterations: stopping
Writing output data file BaSb2F12.save
init_run : 12.27s CPU 6.52s WALL ( 1 calls)
electrons : 3484.58s CPU 2151.64s WALL ( 1 calls)
Called by init_run:
wfcinit : 10.46s CPU 5.43s WALL ( 1 calls)
potinit : 0.36s CPU 0.22s WALL ( 1 calls)
Called by electrons:
c_bands : 2969.69s CPU 1876.50s WALL ( 100 calls)
sum_band : 476.09s CPU 251.81s WALL ( 100 calls)
v_of_rho : 1.49s CPU 0.78s WALL ( 101 calls)
v_h : 0.10s CPU 0.05s WALL ( 101 calls)
v_xc : 1.38s CPU 0.73s WALL ( 101 calls)
newd : 34.96s CPU 21.24s WALL ( 101 calls)
mix_rho : 1.52s CPU 0.80s WALL ( 100 calls)
Called by c_bands:
init_us_2 : 8.26s CPU 4.13s WALL ( 7638 calls)
cegterg : 2887.03s CPU 1833.51s WALL ( 3800 calls)
Called by sum_band:
sum_band:bec : 66.12s CPU 33.60s WALL ( 3800 calls)
addusdens : 18.69s CPU 12.48s WALL ( 100 calls)
Called by *egterg:
h_psi : 1715.29s CPU 982.75s WALL ( 14369 calls)
s_psi : 190.34s CPU 110.97s WALL ( 14369 calls)
g_psi : 3.68s CPU 2.33s WALL ( 10531 calls)
cdiaghg : 550.76s CPU 448.54s WALL ( 14331 calls)
cegterg:over : 148.39s CPU 109.74s WALL ( 10531 calls)
cegterg:upda : 132.77s CPU 83.61s WALL ( 10531 calls)
cegterg:last : 24.62s CPU 24.07s WALL ( 3811 calls)
cdiaghg:chol : 32.69s CPU 27.24s WALL ( 14331 calls)
cdiaghg:inve : 24.24s CPU 20.17s WALL ( 14331 calls)
cdiaghg:para : 43.38s CPU 36.64s WALL ( 28662 calls)
Called by h_psi:
h_psi:vloc : 1304.60s CPU 743.35s WALL ( 14369 calls)
h_psi:vnl : 403.66s CPU 235.43s WALL ( 14369 calls)
add_vuspsi : 211.94s CPU 122.01s WALL ( 14369 calls)
General routines
calbec : 270.36s CPU 153.58s WALL ( 18169 calls)
fft : 4.58s CPU 2.39s WALL ( 3123 calls)
ffts : 0.41s CPU 0.23s WALL ( 804 calls)
fftw : 1469.33s CPU 825.43s WALL ( 6561464 calls)
interpolate : 1.18s CPU 0.64s WALL ( 804 calls)
davcio : 0.06s CPU 0.28s WALL ( 56 calls)
Parallel routines
fft_scatter : 655.84s CPU 380.26s WALL ( 6565391 calls)
PWSCF : 58m20.42s CPU 36m 2.68s WALL
This run was terminated on: 15:30:29 11Feb2017
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JOB DONE.
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