Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:50: 5
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), running on 72 processors
R & G space division: proc/nbgrp/npool/nimage = 72
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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 40 40 10 2324 2280 317
Max 41 41 12 2337 2302 327
Sum 2929 2905 793 167809 164857 23193
bravais-lattice index = 14
lattice parameter (alat) = 11.4865 a.u.
unit-cell volume = 1705.6888 (a.u.)^3
number of atoms/cell = 14
number of atomic types = 4
number of electrons = 116.00
number of Kohn-Sham states= 140
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 324.0000 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)= 11.486510 celldm(2)= 1.000000 celldm(3)= 1.299585
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 1.299585 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 -0.000000 )
b(3) = ( 0.000000 0.000000 0.769476 )
PseudoPot. # 1 for O read from file:
/users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e551570ea340e0688630c94d366e26e3
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1095 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. # 2 for Na read from file:
/users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 13bcaa2858b974004ed12db349b14e76
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1121 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 Ru read from file:
/users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF
MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e
Pseudo is Norm-conserving, Zval = 16.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1584 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
PseudoPot. # 4 for Rb read from file:
/users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 948b8f0a9070089a35782939cf30e963
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1219 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
O 6.00 15.99940 O( 1.00)
Na 9.00 22.98980 Na( 1.00)
Ru 16.00 101.07000 Ru( 1.00)
Rb 9.00 85.46780 Rb( 1.00)
12 Sym. Ops., with inversion, 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 )
isym = 2 180 deg rotation - cart. axis [1,0,0]
cryst. s( 2) = ( 1 0 0 )
( -1 -1 0 )
( 0 0 -1 )
cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( -1 -1 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inversion
cryst. s( 7) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 )
( 1 1 0 )
( 0 0 1 )
cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 0 -1 0 )
( 1 1 0 )
( 0 0 -1 )
cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 1 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_3d (-3m)
there are 12 classes and 6 irreducible representations
the character table:
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00
G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00
G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00
G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C3 3 4
120 deg rotation - cryst. axis [0,0,1]
-2C3 -3 -4
120 deg rotation - cryst. axis [0,0,1] E
3C2' 2 5 -6
180 deg rotation - cart. axis [1,0,0]
3C2' 6 -5 -2
180 deg rotation - cryst. axis [1,1,0]
i 7
inversion
-i -7
inversion E
2S6 9 10
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -9 -10
inv. 120 deg rotation - cryst. axis [0,0,1] E
3s_v 8 11 -12
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 12 -11 -8
inv. 180 deg rotation - cryst. axis [1,1,0]
Cartesian axes
number of k points= 12 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 0.2564921), wk = 0.0266667
k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000
k( 4) = ( 0.0000000 0.2309401 0.2564921), wk = 0.0800000
k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000
k( 6) = ( 0.0000000 0.4618802 0.2564921), wk = 0.0800000
k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000
k( 8) = ( 0.2000000 0.3464102 0.2564921), wk = 0.1600000
k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000
k( 10) = ( 0.2000000 0.5773503 0.2564921), wk = 0.1600000
k( 11) = ( 0.0000000 0.2309401 -0.2564921), wk = 0.0800000
k( 12) = ( 0.0000000 0.4618802 -0.2564921), wk = 0.0800000
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 = 0.0800000
k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000
k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000
k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000
k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000
k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000
k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000
k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000
k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000
k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000
Dense grid: 167809 G-vectors FFT dimensions: ( 72, 72, 90)
Smooth grid: 164857 G-vectors FFT dimensions: ( 72, 72, 90)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.25 Mb ( 584, 140)
NL pseudopotentials 1.32 Mb ( 292, 296)
Each V/rho on FFT grid 0.16 Mb ( 10368)
Each G-vector array 0.02 Mb ( 2337)
G-vector shells 0.01 Mb ( 1129)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 4.99 Mb ( 584, 560)
Each subspace H/S matrix 0.13 Mb ( 93, 93)
Each <psi_i|beta_j> matrix 1.26 Mb ( 296, 2, 140)
Arrays for rho mixing 1.27 Mb ( 10368, 8)
Check: negative/imaginary core charge= -0.000004 0.000000
Initial potential from superposition of free atoms
starting charge 115.92360, renormalised to 116.00000
Starting wfc are 162 randomized atomic wfcs
total cpu time spent up to now is 6.0 secs
per-process dynamical memory: 70.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.2
total cpu time spent up to now is 17.3 secs
total energy = -904.60649735 Ry
Harris-Foulkes estimate = -912.88642294 Ry
estimated scf accuracy < 10.02435908 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.64E-03, avg # of iterations = 3.3
total cpu time spent up to now is 31.2 secs
total energy = -903.42901179 Ry
Harris-Foulkes estimate = -922.63545234 Ry
estimated scf accuracy < 55.78018261 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.64E-03, avg # of iterations = 3.5
total cpu time spent up to now is 44.0 secs
total energy = -909.95261021 Ry
Harris-Foulkes estimate = -912.12798787 Ry
estimated scf accuracy < 11.95106830 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.64E-03, avg # of iterations = 1.2
total cpu time spent up to now is 52.3 secs
total energy = -910.80252650 Ry
Harris-Foulkes estimate = -910.89085397 Ry
estimated scf accuracy < 0.46951037 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.05E-04, avg # of iterations = 4.9
total cpu time spent up to now is 65.5 secs
total energy = -910.96869116 Ry
Harris-Foulkes estimate = -910.97958398 Ry
estimated scf accuracy < 0.03409233 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.94E-05, avg # of iterations = 8.5
total cpu time spent up to now is 77.5 secs
total energy = -910.96905594 Ry
Harris-Foulkes estimate = -910.97109512 Ry
estimated scf accuracy < 0.00757890 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.53E-06, avg # of iterations = 8.8
total cpu time spent up to now is 94.1 secs
total energy = -910.97075034 Ry
Harris-Foulkes estimate = -910.97137723 Ry
estimated scf accuracy < 0.00162233 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.40E-06, avg # of iterations = 2.0
total cpu time spent up to now is 102.6 secs
total energy = -910.97078517 Ry
Harris-Foulkes estimate = -910.97087888 Ry
estimated scf accuracy < 0.00017338 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.49E-07, avg # of iterations = 4.0
total cpu time spent up to now is 115.7 secs
total energy = -910.97094406 Ry
Harris-Foulkes estimate = -910.97100581 Ry
estimated scf accuracy < 0.00042422 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.49E-07, avg # of iterations = 1.1
total cpu time spent up to now is 123.8 secs
total energy = -910.97088698 Ry
Harris-Foulkes estimate = -910.97094962 Ry
estimated scf accuracy < 0.00020059 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.49E-07, avg # of iterations = 4.5
total cpu time spent up to now is 135.5 secs
total energy = -910.97092480 Ry
Harris-Foulkes estimate = -910.97092823 Ry
estimated scf accuracy < 0.00000729 Ry
iteration # 12 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.28E-09, avg # of iterations = 4.0
total cpu time spent up to now is 146.1 secs
total energy = -910.97092642 Ry
Harris-Foulkes estimate = -910.97092650 Ry
estimated scf accuracy < 0.00000130 Ry
iteration # 13 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.12E-09, avg # of iterations = 3.8
total cpu time spent up to now is 159.0 secs
total energy = -910.97092567 Ry
Harris-Foulkes estimate = -910.97092814 Ry
estimated scf accuracy < 0.00000802 Ry
iteration # 14 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.12E-09, avg # of iterations = 3.0
total cpu time spent up to now is 170.8 secs
total energy = -910.97092659 Ry
Harris-Foulkes estimate = -910.97092662 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 15 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.14E-11, avg # of iterations = 3.0
total cpu time spent up to now is 181.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 20659 PWs) bands (ev):
-67.8410 -67.8410 -67.8410 -67.8410 -44.6127 -44.6127 -40.5121 -40.5121
-40.5119 -40.5119 -37.4705 -37.4705 -37.4703 -37.4703 -37.2430 -37.2430
-37.2429 -37.2429 -20.0422 -20.0422 -19.9298 -19.9298 -19.9089 -19.9089
-16.6796 -16.6796 -16.5080 -16.5080 -16.4951 -16.4951 -12.5484 -12.5484
-12.4431 -12.4431 -12.1096 -12.1096 -12.0815 -12.0815 -11.9497 -11.9497
-11.9471 -11.9471 -11.9094 -11.9094 -11.9047 -11.9047 -4.8121 -4.8121
-4.7809 -4.7809 -4.6786 -4.6786 -4.0319 -4.0319 -3.9705 -3.9705
-3.9696 -3.9696 -3.8871 -3.8871 -3.8400 -3.8400 -3.8083 -3.8083
-0.2647 -0.2647 -0.1503 -0.1503 -0.1467 -0.1467 -0.1245 -0.1245
0.0285 0.0285 0.0307 0.0307 0.3138 0.3138 0.3464 0.3464
0.3717 0.3717 0.4076 0.4076 1.2724 1.2724 1.5495 1.5495
2.4301 2.4301 2.5062 2.5062 2.5518 2.5518 2.5656 2.5656
2.7724 2.7724 2.8447 2.8447 3.5263 3.5263 3.5436 3.5436
3.5659 3.5659 3.5782 3.5782 3.7441 3.7441 3.8330 3.8330
6.5388 6.5388 6.5626 6.5626 6.6901 6.6901 6.7028 6.7028
8.2109 8.2109 8.4607 8.4607 8.5378 8.5378 8.5494 8.5494
8.7179 8.7179 8.7462 8.7462 9.1140 9.1140 11.9296 11.9328
12.0341 12.0341 12.1000 12.1008
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9995 0.9995 0.9973 0.9973 0.0304 0.0304 0.0122 0.0122
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.2565 ( 20622 PWs) bands (ev):
-67.8410 -67.8410 -67.8410 -67.8410 -44.6127 -44.6127 -40.5120 -40.5120
-40.5119 -40.5119 -37.4705 -37.4705 -37.4703 -37.4703 -37.2430 -37.2430
-37.2429 -37.2429 -20.0419 -20.0419 -19.9303 -19.9303 -19.9082 -19.9082
-16.6795 -16.6795 -16.5079 -16.5079 -16.4950 -16.4950 -12.5504 -12.5504
-12.4650 -12.4650 -12.1119 -12.1119 -12.0623 -12.0623 -11.9490 -11.9490
-11.9459 -11.9459 -11.9082 -11.9082 -11.9058 -11.9058 -4.8465 -4.8465
-4.7173 -4.7173 -4.6722 -4.6722 -4.0355 -4.0355 -4.0278 -4.0278
-3.8878 -3.8878 -3.8334 -3.8334 -3.8244 -3.8244 -3.8035 -3.8035
-0.4069 -0.4069 -0.3403 -0.3403 -0.1747 -0.1747 -0.1532 -0.1532
0.0197 0.0197 0.0446 0.0446 0.3079 0.3079 0.3594 0.3594
0.3790 0.3790 0.4041 0.4041 1.2301 1.2301 1.5100 1.5100
2.4101 2.4101 2.5068 2.5068 2.6600 2.6600 2.7437 2.7437
2.8539 2.8539 2.9256 2.9256 3.4316 3.4316 3.4472 3.4472
3.5899 3.5899 3.6025 3.6025 3.7461 3.7461 3.8309 3.8309
6.5936 6.5936 6.6120 6.6120 6.6859 6.6859 6.7055 6.7055
8.1032 8.1032 8.5022 8.5022 8.5221 8.5221 8.6000 8.6000
8.7366 8.7366 8.7586 8.7586 9.6088 9.6088 10.9865 10.9865
12.1832 12.1832 12.1968 12.1968
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9742 0.9742 0.9071 0.9071 0.0410 0.0410 0.0101 0.0101
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2309-0.0000 ( 20622 PWs) bands (ev):
-67.8410 -67.8410 -67.8410 -67.8410 -44.6127 -44.6127 -40.5120 -40.5120
-40.5119 -40.5119 -37.4705 -37.4705 -37.4703 -37.4703 -37.2430 -37.2430
-37.2429 -37.2429 -20.0416 -20.0416 -19.9278 -19.9278 -19.9101 -19.9101
-16.6795 -16.6795 -16.5080 -16.5080 -16.4951 -16.4951 -12.5382 -12.5382
-12.4499 -12.4499 -12.1083 -12.1083 -12.0721 -12.0721 -11.9702 -11.9702
-11.9457 -11.9457 -11.9167 -11.9167 -11.9114 -11.9114 -4.7965 -4.7965
-4.7677 -4.7677 -4.6745 -4.6745 -4.0285 -4.0285 -3.9418 -3.9418
-3.9249 -3.9249 -3.8741 -3.8741 -3.8447 -3.8447 -3.7893 -3.7893
-0.2630 -0.2630 -0.2039 -0.2039 -0.1443 -0.1443 -0.1316 -0.1316
-0.0554 -0.0554 0.0253 0.0253 0.2492 0.2492 0.2918 0.2918
0.3450 0.3450 0.3777 0.3777 1.4713 1.4713 1.6475 1.6475
2.4348 2.4348 2.5177 2.5177 2.5536 2.5536 2.5850 2.5850
2.7518 2.7518 2.8744 2.8744 3.4451 3.4451 3.5024 3.5024
3.5286 3.5286 3.5566 3.5566 3.6794 3.6794 3.7449 3.7449
6.5280 6.5280 6.5857 6.5857 6.6595 6.6595 6.7553 6.7553
8.1607 8.1607 8.4419 8.4419 8.4803 8.4803 8.5180 8.5180
8.5923 8.5923 8.7024 8.7024 9.5287 9.5287 12.0755 12.0755
12.1183 12.1183 12.1815 12.1815
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9998 0.9998 0.9855 0.9855 0.2302 0.2302 0.0003 0.0003
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2309 0.2565 ( 20629 PWs) bands (ev):
-67.8410 -67.8410 -67.8410 -67.8410 -44.6127 -44.6127 -40.5120 -40.5120
-40.5119 -40.5119 -37.4705 -37.4705 -37.4703 -37.4703 -37.2430 -37.2430
-37.2429 -37.2429 -20.0414 -20.0414 -19.9280 -19.9280 -19.9096 -19.9096
-16.6795 -16.6795 -16.5080 -16.5080 -16.4950 -16.4950 -12.5430 -12.5430
-12.4676 -12.4676 -12.1098 -12.1098 -12.0568 -12.0568 -11.9687 -11.9687
-11.9443 -11.9443 -11.9154 -11.9154 -11.9120 -11.9120 -4.8217 -4.8217
-4.7150 -4.7150 -4.6638 -4.6638 -4.0123 -4.0123 -3.9864 -3.9864
-3.8877 -3.8877 -3.8256 -3.8256 -3.8159 -3.8159 -3.7854 -3.7854
-0.4121 -0.4121 -0.3753 -0.3753 -0.1714 -0.1714 -0.1428 -0.1428
-0.0693 -0.0693 0.0157 0.0157 0.2468 0.2468 0.2981 0.2981
0.3486 0.3486 0.3801 0.3801 1.4181 1.4181 1.6332 1.6332
2.3890 2.3890 2.5399 2.5399 2.7124 2.7124 2.7687 2.7687
2.8161 2.8161 2.8730 2.8730 3.3793 3.3793 3.4421 3.4421
3.5523 3.5523 3.5770 3.5770 3.6668 3.6668 3.7390 3.7390
6.5842 6.5842 6.6220 6.6220 6.6457 6.6457 6.7539 6.7539
8.1856 8.1856 8.3988 8.3988 8.4841 8.4841 8.5518 8.5518
8.6232 8.6232 8.7229 8.7229 9.9682 9.9682 11.2174 11.2174
12.2562 12.2562 12.3548 12.3549
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9869 0.9869 0.8242 0.8242 0.4512 0.4512 0.0003 0.0003
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4619-0.0000 ( 20594 PWs) bands (ev):
-67.8410 -67.8410 -67.8410 -67.8410 -44.6127 -44.6127 -40.5120 -40.5120
-40.5119 -40.5119 -37.4704 -37.4704 -37.4703 -37.4703 -37.2430 -37.2430
-37.2429 -37.2429 -20.0406 -20.0406 -19.9232 -19.9232 -19.9133 -19.9133
-16.6795 -16.6795 -16.5080 -16.5080 -16.4950 -16.4950 -12.5145 -12.5145
-12.4677 -12.4677 -12.0975 -12.0975 -12.0611 -12.0611 -11.9949 -11.9949
-11.9637 -11.9637 -11.9260 -11.9260 -11.9178 -11.9178 -4.7851 -4.7851
-4.7267 -4.7267 -4.6765 -4.6765 -4.0173 -4.0173 -3.9116 -3.9116
-3.8842 -3.8842 -3.8562 -3.8562 -3.7962 -3.7962 -3.7573 -3.7573
-0.3839 -0.3839 -0.2259 -0.2259 -0.1707 -0.1707 -0.1201 -0.1201
-0.0838 -0.0838 0.0131 0.0131 0.1266 0.1266 0.2147 0.2147
0.3340 0.3340 0.3463 0.3463 1.7067 1.7067 1.7608 1.7608
2.3101 2.3101 2.5409 2.5409 2.6299 2.6299 2.6934 2.6934
2.7721 2.7721 2.9704 2.9704 3.2815 3.2815 3.3687 3.3687
3.4630 3.4630 3.5159 3.5159 3.5778 3.5778 3.6662 3.6662
6.4622 6.4622 6.6253 6.6253 6.6665 6.6665 6.8445 6.8445
8.0439 8.0439 8.2189 8.2189 8.4732 8.4732 8.4967 8.4967
8.5189 8.5189 8.6514 8.6514 10.4759 10.4759 11.6208 11.6208
12.2405 12.2405 12.5766 12.6181
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.7862 0.7862 0.1518 0.1518 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4619 0.2565 ( 20625 PWs) bands (ev):
-67.8410 -67.8410 -67.8410 -67.8410 -44.6127 -44.6127 -40.5120 -40.5120
-40.5120 -40.5120 -37.4704 -37.4704 -37.4704 -37.4704 -37.2430 -37.2430
-37.2430 -37.2430 -20.0406 -20.0406 -19.9229 -19.9229 -19.9132 -19.9132
-16.6795 -16.6795 -16.5080 -16.5080 -16.4949 -16.4949 -12.5259 -12.5259
-12.4767 -12.4767 -12.0994 -12.0994 -12.0531 -12.0531 -11.9921 -11.9921
-11.9589 -11.9589 -11.9234 -11.9234 -11.9187 -11.9187 -4.7818 -4.7818
-4.7091 -4.7091 -4.6549 -4.6549 -3.9701 -3.9701 -3.9346 -3.9346
-3.8838 -3.8838 -3.8201 -3.8201 -3.7864 -3.7864 -3.7476 -3.7476
-0.4402 -0.4402 -0.3968 -0.3968 -0.2496 -0.2496 -0.1677 -0.1677
-0.1095 -0.1095 -0.0095 -0.0095 0.1497 0.1497 0.2054 0.2054
0.3337 0.3337 0.3562 0.3562 1.6837 1.6837 1.7495 1.7495
2.3849 2.3849 2.5979 2.5979 2.6569 2.6569 2.7850 2.7850
2.8774 2.8774 2.9056 2.9056 3.3071 3.3071 3.3720 3.3720
3.4636 3.4636 3.4742 3.4742 3.5877 3.5877 3.6453 3.6453
6.5140 6.5140 6.5895 6.5895 6.7094 6.7094 6.8306 6.8306
8.1739 8.1739 8.2085 8.2085 8.4282 8.4282 8.4583 8.4583
8.6034 8.6034 8.6784 8.6784 10.8546 10.8546 11.5026 11.5026
11.9904 11.9904 12.4982 12.4987
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9999 0.9999 0.9808 0.9808 0.0076 0.0076 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.3464-0.0000 ( 20612 PWs) bands (ev):
-67.8410 -67.8410 -67.8410 -67.8410 -44.6127 -44.6127 -40.5120 -40.5120
-40.5119 -40.5119 -37.4705 -37.4705 -37.4703 -37.4703 -37.2430 -37.2430
-37.2429 -37.2429 -20.0408 -20.0408 -19.9243 -19.9243 -19.9125 -19.9125
-16.6795 -16.6795 -16.5080 -16.5080 -16.4950 -16.4950 -12.5204 -12.5204
-12.4628 -12.4628 -12.1008 -12.1008 -12.0594 -12.0594 -11.9975 -11.9975
-11.9538 -11.9538 -11.9335 -11.9335 -11.9091 -11.9091 -4.7851 -4.7851
-4.7382 -4.7382 -4.6737 -4.6737 -4.0112 -4.0112 -3.9322 -3.9322
-3.8762 -3.8762 -3.8567 -3.8567 -3.8217 -3.8217 -3.7617 -3.7617
-0.3583 -0.3583 -0.2301 -0.2301 -0.1803 -0.1803 -0.0956 -0.0956
-0.0641 -0.0641 -0.0032 -0.0032 0.1753 0.1753 0.2191 0.2191
0.3067 0.3067 0.3542 0.3542 1.6708 1.6708 1.7566 1.7566
2.3611 2.3611 2.5097 2.5097 2.6086 2.6086 2.6613 2.6613
2.7597 2.7597 2.9395 2.9395 3.3145 3.3145 3.4327 3.4327
3.4555 3.4555 3.5326 3.5326 3.6283 3.6283 3.6423 3.6423
6.5329 6.5329 6.5510 6.5510 6.6771 6.6771 6.8143 6.8143
8.0867 8.0867 8.3158 8.3158 8.4247 8.4247 8.4527 8.4527
8.5995 8.5995 8.6206 8.6206 10.1955 10.1955 11.9168 11.9168
12.3621 12.3621 12.5536 12.5538
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9997 0.9997 0.9988 0.9988 0.0759 0.0759 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.3464 0.2565 ( 20602 PWs) bands (ev):
-67.8410 -67.8410 -67.8410 -67.8410 -44.6127 -44.6127 -40.5120 -40.5120
-40.5119 -40.5119 -37.4704 -37.4704 -37.4703 -37.4703 -37.2430 -37.2430
-37.2429 -37.2429 -20.0407 -20.0407 -19.9242 -19.9242 -19.9122 -19.9122
-16.6795 -16.6795 -16.5080 -16.5080 -16.4949 -16.4949 -12.5281 -12.5281
-12.4762 -12.4762 -12.1025 -12.1025 -12.0488 -12.0488 -11.9951 -11.9951
-11.9505 -11.9505 -11.9321 -11.9321 -11.9091 -11.9091 -4.7916 -4.7916
-4.7046 -4.7046 -4.6588 -4.6588 -3.9872 -3.9872 -3.9305 -3.9305
-3.8672 -3.8672 -3.8365 -3.8365 -3.8017 -3.8017 -3.7546 -3.7546
-0.4187 -0.4187 -0.3911 -0.3911 -0.2656 -0.2656 -0.1627 -0.1627
-0.0776 -0.0776 -0.0160 -0.0160 0.1843 0.1843 0.2223 0.2223
0.3138 0.3138 0.3564 0.3564 1.6358 1.6358 1.7557 1.7557
2.4146 2.4146 2.5364 2.5364 2.6594 2.6594 2.7751 2.7751
2.8547 2.8547 2.9156 2.9156 3.3241 3.3241 3.3951 3.3951
3.4748 3.4748 3.5200 3.5200 3.6035 3.6035 3.6398 3.6398
6.5486 6.5486 6.5978 6.5978 6.6956 6.6956 6.7856 6.7856
8.1422 8.1422 8.2899 8.2899 8.4467 8.4467 8.5117 8.5117
8.5994 8.5994 8.6474 8.6474 10.5630 10.5630 11.5690 11.5690
12.2046 12.2046 12.4601 12.4603
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9990 0.9990 0.9652 0.9652 0.0206 0.0206 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.5774-0.0000 ( 20616 PWs) bands (ev):
-67.8410 -67.8410 -67.8410 -67.8410 -44.6127 -44.6127 -40.5120 -40.5120
-40.5120 -40.5120 -37.4704 -37.4704 -37.4704 -37.4704 -37.2430 -37.2430
-37.2430 -37.2430 -20.0403 -20.0403 -19.9204 -19.9204 -19.9157 -19.9157
-16.6795 -16.6795 -16.5081 -16.5081 -16.4950 -16.4950 -12.5006 -12.5006
-12.4791 -12.4791 -12.0886 -12.0886 -12.0546 -12.0546 -12.0147 -12.0147
-11.9698 -11.9698 -11.9391 -11.9391 -11.9061 -11.9061 -4.7803 -4.7803
-4.7091 -4.7091 -4.6823 -4.6823 -3.9944 -3.9944 -3.9260 -3.9260
-3.8764 -3.8764 -3.8473 -3.8473 -3.7771 -3.7771 -3.7459 -3.7459
-0.4505 -0.4505 -0.2004 -0.2004 -0.1611 -0.1611 -0.1124 -0.1124
-0.0747 -0.0747 -0.0186 -0.0186 0.1337 0.1337 0.1833 0.1833
0.2612 0.2612 0.3502 0.3502 1.7922 1.7922 1.7963 1.7963
2.2771 2.2771 2.5528 2.5528 2.6756 2.6756 2.7366 2.7366
2.7539 2.7539 2.9385 2.9385 3.2458 3.2458 3.3608 3.3608
3.4245 3.4245 3.5314 3.5314 3.5534 3.5534 3.6197 3.6197
6.4954 6.4954 6.6036 6.6036 6.6582 6.6582 6.8439 6.8439
8.0838 8.0838 8.1955 8.1955 8.3483 8.3483 8.4149 8.4149
8.5931 8.5931 8.6296 8.6296 11.0472 11.0472 11.3211 11.3211
12.1776 12.1776 12.6652 12.6656
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9479 0.9479 0.2477 0.2477 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.5774 0.2565 ( 20607 PWs) bands (ev):
-67.8410 -67.8410 -67.8410 -67.8410 -44.6127 -44.6127 -40.5120 -40.5120
-40.5120 -40.5120 -37.4704 -37.4704 -37.4704 -37.4704 -37.2430 -37.2430
-37.2430 -37.2430 -20.0403 -20.0403 -19.9201 -19.9201 -19.9155 -19.9155
-16.6794 -16.6794 -16.5081 -16.5081 -16.4949 -16.4949 -12.5118 -12.5118
-12.4883 -12.4883 -12.0914 -12.0914 -12.0481 -12.0481 -12.0119 -12.0119
-11.9625 -11.9625 -11.9379 -11.9379 -11.9060 -11.9060 -4.7735 -4.7735
-4.6935 -4.6935 -4.6600 -4.6600 -3.9610 -3.9610 -3.9080 -3.9080
-3.8711 -3.8711 -3.8284 -3.8284 -3.7812 -3.7812 -3.7413 -3.7413
-0.4354 -0.4354 -0.3822 -0.3822 -0.3207 -0.3207 -0.1972 -0.1972
-0.0694 -0.0694 -0.0335 -0.0335 0.1501 0.1501 0.1875 0.1875
0.2827 0.2827 0.3470 0.3470 1.7704 1.7704 1.8033 1.8033
2.3786 2.3786 2.5927 2.5927 2.6860 2.6860 2.7841 2.7841
2.8582 2.8582 2.9037 2.9037 3.2822 3.2822 3.3827 3.3827
3.4224 3.4224 3.4960 3.4960 3.5344 3.5344 3.6036 3.6036
6.5403 6.5403 6.6158 6.6158 6.6858 6.6858 6.7971 6.7971
8.0543 8.0543 8.2747 8.2747 8.4030 8.4030 8.5149 8.5149
8.5650 8.5650 8.6266 8.6266 11.3306 11.3306 11.5305 11.5305
12.0454 12.0454 12.4920 12.4921
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9995 0.9995 0.8811 0.8811 0.0413 0.0413 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2309-0.2565 ( 20629 PWs) bands (ev):
-67.8410 -67.8410 -67.8410 -67.8410 -44.6127 -44.6127 -40.5120 -40.5120
-40.5119 -40.5119 -37.4705 -37.4705 -37.4703 -37.4703 -37.2430 -37.2430
-37.2429 -37.2429 -20.0414 -20.0414 -19.9281 -19.9281 -19.9096 -19.9096
-16.6795 -16.6795 -16.5080 -16.5080 -16.4950 -16.4950 -12.5421 -12.5421
-12.4687 -12.4687 -12.1100 -12.1100 -12.0562 -12.0562 -11.9686 -11.9686
-11.9441 -11.9441 -11.9161 -11.9161 -11.9118 -11.9118 -4.8233 -4.8233
-4.7113 -4.7113 -4.6660 -4.6660 -4.0243 -4.0243 -3.9747 -3.9747
-3.8757 -3.8757 -3.8309 -3.8309 -3.8218 -3.8218 -3.7861 -3.7861
-0.4088 -0.4088 -0.3730 -0.3730 -0.1575 -0.1575 -0.1445 -0.1445
-0.1015 -0.1015 0.0275 0.0275 0.2507 0.2507 0.2952 0.2952
0.3534 0.3534 0.3744 0.3744 1.4237 1.4237 1.6312 1.6312
2.4308 2.4308 2.5158 2.5158 2.6639 2.6639 2.7336 2.7336
2.8149 2.8149 2.9441 2.9441 3.3997 3.3997 3.4183 3.4183
3.5547 3.5547 3.5700 3.5700 3.6633 3.6633 3.7468 3.7468
6.5532 6.5532 6.6427 6.6427 6.6699 6.6699 6.7417 6.7417
8.1452 8.1452 8.4202 8.4202 8.4864 8.4864 8.5609 8.5609
8.6325 8.6325 8.7229 8.7229 9.9576 9.9576 11.2287 11.2287
12.2514 12.2515 12.4912 12.4915
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9986 0.9986 0.5071 0.5071 0.1220 0.1220 0.0007 0.0007
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4619-0.2565 ( 20625 PWs) bands (ev):
-67.8410 -67.8410 -67.8410 -67.8410 -44.6127 -44.6127 -40.5120 -40.5120
-40.5120 -40.5120 -37.4704 -37.4704 -37.4704 -37.4704 -37.2430 -37.2430
-37.2430 -37.2430 -20.0405 -20.0405 -19.9230 -19.9230 -19.9131 -19.9131
-16.6795 -16.6795 -16.5080 -16.5080 -16.4949 -16.4949 -12.5233 -12.5233
-12.4797 -12.4797 -12.1001 -12.1001 -12.0512 -12.0512 -11.9922 -11.9922
-11.9592 -11.9592 -11.9241 -11.9241 -11.9184 -11.9184 -4.7858 -4.7858
-4.7006 -4.7006 -4.6594 -4.6594 -3.9900 -3.9900 -3.9118 -3.9118
-3.8693 -3.8693 -3.8312 -3.8312 -3.7847 -3.7847 -3.7556 -3.7556
-0.4218 -0.4218 -0.4025 -0.4025 -0.2633 -0.2633 -0.1713 -0.1713
-0.1179 -0.1179 0.0016 0.0016 0.1607 0.1607 0.1954 0.1954
0.3389 0.3389 0.3498 0.3498 1.6734 1.6734 1.7660 1.7660
2.4645 2.4645 2.5156 2.5156 2.5915 2.5915 2.7835 2.7835
2.9170 2.9170 2.9439 2.9439 3.2973 3.2973 3.3808 3.3808
3.4504 3.4504 3.4904 3.4904 3.5534 3.5534 3.6675 3.6675
6.4902 6.4902 6.6138 6.6138 6.7182 6.7182 6.8239 6.8239
8.0638 8.0638 8.2983 8.2983 8.4340 8.4340 8.4718 8.4718
8.6037 8.6037 8.6795 8.6795 10.7798 10.7798 11.7196 11.7196
11.9229 11.9229 12.4680 12.4680
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.8954 0.8954 0.0040 0.0040 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 6.6430 ev
! total energy = -910.97092660 Ry
Harris-Foulkes estimate = -910.97092660 Ry
estimated scf accuracy < 5.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -525.97926586 Ry
hartree contribution = 307.33346868 Ry
xc contribution = -172.34325961 Ry
ewald contribution = -519.98070585 Ry
smearing contrib. (-TS) = -0.00116395 Ry
convergence has been achieved in 15 iterations
Writing output data file Rb3NaxRuO4x2.save
init_run : 3.82s CPU 3.98s WALL ( 1 calls)
electrons : 173.67s CPU 175.20s WALL ( 1 calls)
Called by init_run:
wfcinit : 3.46s CPU 3.53s WALL ( 1 calls)
potinit : 0.06s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 151.86s CPU 153.13s WALL ( 15 calls)
sum_band : 20.20s CPU 20.40s WALL ( 15 calls)
v_of_rho : 0.13s CPU 0.14s WALL ( 16 calls)
v_h : 0.01s CPU 0.01s WALL ( 16 calls)
v_xc : 0.12s CPU 0.13s WALL ( 16 calls)
newd : 1.29s CPU 1.33s WALL ( 16 calls)
mix_rho : 0.12s CPU 0.13s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 0.32s CPU 0.32s WALL ( 372 calls)
cegterg : 148.08s CPU 149.29s WALL ( 180 calls)
Called by sum_band:
sum_band:bec : 0.90s CPU 0.91s WALL ( 180 calls)
addusdens : 0.66s CPU 0.66s WALL ( 15 calls)
Called by *egterg:
h_psi : 97.24s CPU 98.44s WALL ( 922 calls)
s_psi : 5.58s CPU 5.54s WALL ( 922 calls)
g_psi : 0.20s CPU 0.16s WALL ( 730 calls)
cdiaghg : 29.61s CPU 29.64s WALL ( 910 calls)
cegterg:over : 6.99s CPU 6.97s WALL ( 730 calls)
cegterg:upda : 5.42s CPU 5.45s WALL ( 730 calls)
cegterg:last : 1.91s CPU 1.95s WALL ( 180 calls)
cdiaghg:chol : 1.40s CPU 1.43s WALL ( 910 calls)
cdiaghg:inve : 1.16s CPU 1.11s WALL ( 910 calls)
cdiaghg:para : 2.24s CPU 2.22s WALL ( 1820 calls)
Called by h_psi:
h_psi:vloc : 84.86s CPU 85.97s WALL ( 922 calls)
h_psi:vnl : 12.11s CPU 12.17s WALL ( 922 calls)
add_vuspsi : 5.90s CPU 5.91s WALL ( 922 calls)
General routines
calbec : 8.43s CPU 8.50s WALL ( 1102 calls)
fft : 0.34s CPU 0.32s WALL ( 480 calls)
ffts : 0.09s CPU 0.08s WALL ( 124 calls)
fftw : 95.46s CPU 97.03s WALL ( 322608 calls)
interpolate : 0.18s CPU 0.17s WALL ( 124 calls)
Parallel routines
fft_scatter : 45.70s CPU 46.33s WALL ( 323212 calls)
PWSCF : 3m 4.82s CPU 3m 8.21s WALL
This run was terminated on: 7:53:13 1Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=