Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:30:17
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
Parallel version (MPI), running on 36 processors
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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized
file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 121 50 14 4841 1278 192
Max 122 51 15 4844 1299 195
Sum 4381 1813 511 174359 46299 6939
bravais-lattice index = 14
lattice parameter (alat) = 12.3607 a.u.
unit-cell volume = 1217.7115 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 94.00
number of Kohn-Sham states= 112
kinetic-energy cutoff = 43.0000 Ry
charge density cutoff = 416.0000 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)= 12.360698 celldm(2)= 1.000000 celldm(3)= 0.744534
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 0.744534 )
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 1.343121 )
PseudoPot. # 1 for Hg read from file:
/users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960
Pseudo is Ultrasoft + core correction, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1279 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
PseudoPot. # 2 for Y read from file:
/users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1223 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
Hg 12.00 200.59000 Hg( 1.00)
Y 11.00 88.90590 Y( 1.00)
24 Sym. Ops., with inversion, found (12 have fractional translation)
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 [0,0,1]
cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3722672 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 )
( 1 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.3722672 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 )
( -1 -1 0 )
( 0 0 -1 )
cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 60 deg rotation - cryst. axis [0,0,1]
cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3722672 )
isym = 6 60 deg rotation - cryst. axis [0,0,-1]
cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3722672 )
isym = 7 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 7) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 8) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 180 deg rotation - cryst. axis [1,-1,0]
cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.3722672 )
isym = 10 180 deg rotation - cryst. axis [2,1,0]
cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.3722672 )
isym = 11 180 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 = 12 180 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 )
isym = 13 inversion
cryst. s(13) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.3722672 )
isym = 15 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 )
( -1 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3722672 )
isym = 16 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( -1 0 0 )
( 1 1 0 )
( 0 0 1 )
cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1]
cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.3722672 )
isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1]
cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 )
( -1 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.3722672 )
isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s(19) = ( 0 -1 0 )
( 1 1 0 )
( 0 0 -1 )
cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(20) = ( 1 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0]
cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3722672 )
isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0]
cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3722672 )
isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(23) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(24) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_6h(6/mmm)
there are 18 classes and 6 irreducible representations
the character table:
E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3
-C2 -3C2' -3C2'
G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73
G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73
G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00
G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73
G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73
G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00
-2S3 2S6 -2S6 s_h 3s_v 3s_d
-s_h -3s_v -3s_d
G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00
G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00
G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00
G_7- 1.73 -1.00 1.00 0.00 0.00 0.00
G_8- -1.73 -1.00 1.00 0.00 0.00 0.00
G_9- 0.00 2.00 -2.00 0.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C6 5 6
60 deg rotation - cryst. axis [0,0,1]
-2C6 -5 -6
60 deg rotation - cryst. axis [0,0,1] E
2C3 7 8
120 deg rotation - cryst. axis [0,0,1]
-2C3 -7 -8
120 deg rotation - cryst. axis [0,0,1] E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
3C2'-3C2' 4 -4 12 -11 11 -12
180 deg rotation - cart. axis [1,0,0]
3C2''-3C2' 3 -3 9 10 -10 -9
180 deg rotation - cart. axis [0,1,0]
i 13
inversion
-i -13
inversion E
2S3 17 18
inv. 60 deg rotation - cryst. axis [0,0,1]
-2S3 -17 -18
inv. 60 deg rotation - cryst. axis [0,0,1] E
2S6 19 20
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -19 -20
inv. 120 deg rotation - cryst. axis [0,0,1] E
s_h -s_h 14 -14
inv. 180 deg rotation - cart. axis [0,0,1]
3s_v-3s_v 16 -16 24 -23 23 -24
inv. 180 deg rotation - cart. axis [1,0,0]
3s_d-3s_d 15 -15 21 22 -22 -21
inv. 180 deg rotation - cart. axis [0,1,0]
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 = 0.0125000
k( 2) = ( 0.0000000 0.0000000 0.2686242), wk = 0.0250000
k( 3) = ( 0.0000000 0.0000000 0.5372485), wk = 0.0250000
k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000
k( 5) = ( 0.0000000 0.2886751 0.2686242), wk = 0.1500000
k( 6) = ( 0.0000000 0.2886751 0.5372485), wk = 0.1500000
k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000
k( 8) = ( 0.0000000 -0.5773503 0.2686242), wk = 0.0750000
k( 9) = ( 0.0000000 -0.5773503 0.5372485), wk = 0.0750000
k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000
k( 11) = ( 0.2500000 0.4330127 0.2686242), wk = 0.1500000
k( 12) = ( 0.2500000 0.4330127 0.5372485), wk = 0.1500000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000
k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000
k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000
k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000
k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000
k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000
k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000
k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000
k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000
k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000
Dense grid: 174359 G-vectors FFT dimensions: ( 81, 81, 60)
Smooth grid: 46299 G-vectors FFT dimensions: ( 54, 54, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.57 Mb ( 336, 112)
NL pseudopotentials 0.70 Mb ( 168, 272)
Each V/rho on FFT grid 0.20 Mb ( 13122)
Each G-vector array 0.04 Mb ( 4843)
G-vector shells 0.02 Mb ( 2255)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.30 Mb ( 336, 448)
Each subspace H/S matrix 0.19 Mb ( 112, 112)
Each <psi_i|beta_j> matrix 0.93 Mb ( 272, 2, 112)
Arrays for rho mixing 1.60 Mb ( 13122, 8)
Initial potential from superposition of free atoms
starting charge 93.99138, renormalised to 94.00000
Starting wfc are 160 randomized atomic wfcs
total cpu time spent up to now is 4.6 secs
per-process dynamical memory: 44.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 43.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.71E-04, avg # of iterations = 4.3
total cpu time spent up to now is 15.0 secs
total energy = -765.03867520 Ry
Harris-Foulkes estimate = -765.36764268 Ry
estimated scf accuracy < 0.43155377 Ry
iteration # 2 ecut= 43.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.59E-04, avg # of iterations = 4.7
total cpu time spent up to now is 22.7 secs
total energy = -765.09221443 Ry
Harris-Foulkes estimate = -765.47634118 Ry
estimated scf accuracy < 0.84655378 Ry
iteration # 3 ecut= 43.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.59E-04, avg # of iterations = 4.3
total cpu time spent up to now is 29.6 secs
total energy = -765.25933751 Ry
Harris-Foulkes estimate = -765.26745703 Ry
estimated scf accuracy < 0.01509518 Ry
iteration # 4 ecut= 43.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.61E-05, avg # of iterations = 5.5
total cpu time spent up to now is 37.8 secs
total energy = -765.26503754 Ry
Harris-Foulkes estimate = -765.26527499 Ry
estimated scf accuracy < 0.00078564 Ry
iteration # 5 ecut= 43.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.36E-07, avg # of iterations = 4.8
total cpu time spent up to now is 46.4 secs
total energy = -765.26549703 Ry
Harris-Foulkes estimate = -765.26552046 Ry
estimated scf accuracy < 0.00008153 Ry
iteration # 6 ecut= 43.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.67E-08, avg # of iterations = 2.8
total cpu time spent up to now is 51.9 secs
total energy = -765.26551238 Ry
Harris-Foulkes estimate = -765.26551408 Ry
estimated scf accuracy < 0.00000288 Ry
iteration # 7 ecut= 43.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.06E-09, avg # of iterations = 4.0
total cpu time spent up to now is 60.3 secs
total energy = -765.26551513 Ry
Harris-Foulkes estimate = -765.26551520 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 8 ecut= 43.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.83E-10, avg # of iterations = 3.8
total cpu time spent up to now is 66.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5797 PWs) bands (ev):
-29.7096 -29.7096 -29.7065 -29.7065 -10.7281 -10.7281 -10.7066 -10.7066
-9.3195 -9.3195 -9.2904 -9.2904 -9.2828 -9.2828 -9.2490 -9.2490
4.2272 4.2272 4.6539 4.6539 4.7031 4.7031 4.7224 4.7224
4.7389 4.7389 4.8011 4.8011 4.8180 4.8180 4.8689 4.8689
4.8873 4.8873 4.9128 4.9128 4.9148 4.9148 4.9364 4.9364
4.9658 4.9658 6.2079 6.2079 6.3137 6.3137 6.3227 6.3227
6.4694 6.4694 6.5403 6.5403 6.7734 6.7734 6.7777 6.7777
6.8459 6.8459 6.8568 6.8568 6.8642 6.8642 6.9371 6.9371
6.9455 6.9455 6.9948 6.9948 7.3391 7.3391 7.3847 7.3847
7.4522 7.4522 7.5374 7.5374 7.6381 7.6381 9.5804 9.5804
9.8620 9.8620 9.9087 9.9087 10.5503 10.5503 10.5541 10.5541
10.7607 10.7607 12.4173 12.4173 14.2234 14.2234 14.2818 14.2818
14.8109 14.8109 14.9034 14.9034 14.9184 14.9184 16.2048 16.2048
16.2588 16.2588 16.3052 16.3052 16.5667 16.5667 16.8647 16.8691
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 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 0.2686 ( 5773 PWs) bands (ev):
-29.7092 -29.7092 -29.7066 -29.7066 -10.7269 -10.7269 -10.7096 -10.7096
-9.3206 -9.3206 -9.2973 -9.2973 -9.2784 -9.2784 -9.2510 -9.2510
4.5316 4.5316 4.6628 4.6628 4.6678 4.6678 4.6940 4.6940
4.7349 4.7349 4.7514 4.7514 4.8025 4.8025 4.8507 4.8507
4.9174 4.9174 4.9468 4.9468 4.9584 4.9584 4.9756 4.9756
5.0045 5.0045 6.1916 6.1916 6.3556 6.3556 6.4062 6.4062
6.4545 6.4545 6.4631 6.4631 6.5871 6.5871 6.8028 6.8028
6.8496 6.8496 6.8891 6.8891 6.9039 6.9039 6.9581 6.9581
6.9595 6.9595 7.0543 7.0543 7.1535 7.1535 7.3539 7.3539
7.5458 7.5458 7.5654 7.5654 7.6684 7.6684 9.2449 9.2449
9.7472 9.7472 10.0008 10.0008 10.7510 10.7510 10.7720 10.7720
11.2197 11.2197 11.9053 11.9053 13.3596 13.3596 13.5021 13.5021
13.8124 13.8124 14.0899 14.0899 15.9431 15.9431 16.1849 16.1849
16.2189 16.2189 16.4513 16.4513 16.8288 16.8289 17.2066 17.2069
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 0.6747 0.6747
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 0.5372 ( 5792 PWs) bands (ev):
-29.7082 -29.7082 -29.7072 -29.7072 -10.7230 -10.7230 -10.7164 -10.7164
-9.3197 -9.3197 -9.3109 -9.3109 -9.2680 -9.2680 -9.2575 -9.2575
4.6549 4.6549 4.6683 4.6683 4.6958 4.6958 4.7749 4.7749
4.8067 4.8067 4.8171 4.8171 4.8398 4.8398 4.8844 4.8844
4.9057 4.9057 4.9164 4.9164 4.9359 4.9359 4.9368 4.9368
5.5143 5.5143 6.1527 6.1527 6.3093 6.3093 6.3243 6.3243
6.3971 6.3971 6.4968 6.4968 6.5381 6.5381 6.7603 6.7603
6.8745 6.8745 6.9172 6.9172 6.9420 6.9420 7.0127 7.0127
7.0713 7.0713 7.1121 7.1121 7.1284 7.1284 7.3307 7.3307
7.5637 7.5637 7.6021 7.6021 7.6466 7.6466 7.7122 7.7122
10.3166 10.3166 10.4810 10.4810 10.9790 10.9790 11.0325 11.0325
12.1131 12.1131 12.1920 12.1920 12.2401 12.2401 12.5784 12.5784
12.5998 12.5998 12.9994 12.9994 15.7465 15.7465 15.7827 15.7827
16.3277 16.3277 16.3475 16.3475 16.6992 16.6992 16.7316 16.7316
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 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 0.2887-0.0000 ( 5792 PWs) bands (ev):
-29.7092 -29.7092 -29.7068 -29.7068 -10.7265 -10.7265 -10.7105 -10.7105
-9.3174 -9.3174 -9.2976 -9.2976 -9.2784 -9.2784 -9.2549 -9.2549
4.5301 4.5301 4.7187 4.7187 4.7646 4.7646 4.7729 4.7729
4.7892 4.7892 4.8377 4.8377 4.8437 4.8437 4.8853 4.8853
4.9004 4.9004 4.9540 4.9540 4.9660 4.9660 4.9969 4.9969
5.0039 5.0039 6.1593 6.1593 6.2514 6.2514 6.4458 6.4458
6.5317 6.5317 6.5379 6.5379 6.6843 6.6843 6.7255 6.7255
6.7469 6.7469 6.8266 6.8266 6.8518 6.8518 6.9316 6.9316
6.9929 6.9929 7.0645 7.0645 7.1775 7.1775 7.2922 7.2922
7.4027 7.4027 7.4819 7.4819 7.6109 7.6109 8.0993 8.0993
9.0498 9.0498 9.4161 9.4161 11.2502 11.2502 11.3914 11.3914
12.2950 12.2950 12.6646 12.6646 13.8412 13.8412 14.1572 14.1572
14.5131 14.5131 14.6304 14.6304 15.0856 15.0856 15.4031 15.4031
15.6308 15.6308 16.0683 16.0683 16.1511 16.1511 16.6164 16.6164
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 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 0.2887 0.2686 ( 5799 PWs) bands (ev):
-29.7088 -29.7088 -29.7069 -29.7069 -10.7259 -10.7259 -10.7130 -10.7130
-9.3195 -9.3195 -9.3027 -9.3027 -9.2757 -9.2757 -9.2558 -9.2558
4.6980 4.6980 4.7197 4.7197 4.7377 4.7377 4.7637 4.7637
4.7964 4.7964 4.8305 4.8305 4.8616 4.8616 4.9077 4.9077
4.9126 4.9126 4.9712 4.9712 4.9877 4.9877 5.0094 5.0094
5.1104 5.1104 6.1907 6.1907 6.3500 6.3500 6.3995 6.3995
6.4744 6.4744 6.4957 6.4957 6.6365 6.6365 6.7149 6.7149
6.7906 6.7906 6.8428 6.8428 6.8722 6.8722 6.9495 6.9495
7.0036 7.0036 7.0715 7.0715 7.1004 7.1004 7.2888 7.2888
7.4405 7.4405 7.4603 7.4603 7.5782 7.5782 8.3153 8.3153
9.2197 9.2197 9.5665 9.5665 10.1266 10.1266 11.3566 11.3566
12.3572 12.3572 12.7192 12.7192 13.0321 13.0321 13.3288 13.3288
14.2786 14.2786 14.5457 14.5457 15.3791 15.3791 15.5835 15.5835
15.9879 15.9879 16.4116 16.4116 16.4718 16.4718 17.0612 17.0613
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
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 0.2887 0.5372 ( 5796 PWs) bands (ev):
-29.7080 -29.7080 -29.7073 -29.7073 -10.7233 -10.7233 -10.7184 -10.7184
-9.3207 -9.3207 -9.3141 -9.3141 -9.2677 -9.2677 -9.2598 -9.2598
4.6915 4.6915 4.7289 4.7289 4.7684 4.7684 4.8090 4.8090
4.8510 4.8510 4.8664 4.8664 4.9039 4.9039 4.9117 4.9117
4.9388 4.9388 4.9564 4.9564 4.9657 4.9657 4.9851 4.9851
5.7528 5.7528 6.2048 6.2048 6.3360 6.3360 6.3816 6.3816
6.4021 6.4021 6.4890 6.4890 6.6131 6.6131 6.7374 6.7374
6.7813 6.7813 6.8167 6.8167 6.9360 6.9360 6.9843 6.9843
6.9976 6.9976 7.1004 7.1004 7.1643 7.1643 7.2668 7.2668
7.3781 7.3781 7.4872 7.4872 7.5454 7.5454 8.0256 8.0256
9.0244 9.0244 9.9341 9.9341 10.0577 10.0577 10.8933 10.8933
11.5563 11.5563 12.4145 12.4145 12.8056 12.8056 13.4994 13.4994
13.7036 13.7036 13.8205 13.8205 15.6953 15.6953 15.7273 15.7273
15.9762 15.9762 16.4425 16.4425 16.6009 16.6009 16.6132 16.6132
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 0.7154 0.7154
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 = 0.0000-0.5774 0.0000 ( 5810 PWs) bands (ev):
-29.7085 -29.7085 -29.7074 -29.7074 -10.7232 -10.7232 -10.7162 -10.7162
-9.3134 -9.3134 -9.3049 -9.3049 -9.2745 -9.2745 -9.2621 -9.2621
4.7489 4.7489 4.7678 4.7678 4.7989 4.7989 4.8220 4.8220
4.8480 4.8480 4.8549 4.8549 4.9161 4.9161 4.9171 4.9171
4.9844 4.9844 5.0043 5.0043 5.0094 5.0094 5.0635 5.0635
5.4397 5.4397 5.9011 5.9011 6.2622 6.2622 6.3003 6.3003
6.4907 6.4907 6.5392 6.5392 6.6768 6.6768 6.7143 6.7143
6.7750 6.7750 6.7765 6.7765 6.8641 6.8641 6.9397 6.9397
6.9454 6.9454 7.0365 7.0365 7.0664 7.0664 7.1930 7.1930
7.2569 7.2569 7.2640 7.2640 7.4665 7.4665 7.5875 7.5875
8.5784 8.5784 9.2494 9.2494 12.1396 12.1396 12.1486 12.1486
12.3316 12.3316 12.9942 12.9942 13.0453 13.0453 13.7087 13.7087
14.1539 14.1539 14.3542 14.3542 15.2048 15.2048 15.7216 15.7216
15.8609 15.8609 15.9929 15.9929 16.5798 16.5798 17.1295 17.1295
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 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 = 0.0000-0.5774 0.2686 ( 5838 PWs) bands (ev):
-29.7082 -29.7082 -29.7074 -29.7074 -10.7234 -10.7234 -10.7177 -10.7177
-9.3171 -9.3171 -9.3091 -9.3091 -9.2722 -9.2722 -9.2618 -9.2618
4.7489 4.7489 4.7716 4.7716 4.8012 4.8012 4.8317 4.8317
4.8582 4.8582 4.8773 4.8773 4.8978 4.8978 4.9409 4.9409
4.9595 4.9595 5.0244 5.0244 5.0426 5.0426 5.0478 5.0478
5.6406 5.6406 6.1091 6.1091 6.3147 6.3147 6.3731 6.3731
6.4904 6.4904 6.5538 6.5538 6.5923 6.5923 6.6712 6.6712
6.7476 6.7476 6.8098 6.8098 6.8665 6.8665 6.9102 6.9102
6.9770 6.9770 7.0828 7.0828 7.1244 7.1244 7.1659 7.1659
7.2290 7.2290 7.2979 7.2979 7.4167 7.4167 7.5162 7.5162
8.9902 8.9902 9.3961 9.3961 10.1577 10.1577 11.7025 11.7025
11.8336 11.8336 12.9607 12.9607 13.3287 13.3287 13.6224 13.6224
14.5951 14.5951 15.1514 15.1514 15.3292 15.3292 15.7391 15.7391
15.9855 15.9855 16.0969 16.0969 16.3894 16.3894 16.6646 16.6646
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 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
k = 0.0000-0.5774 0.5372 ( 5782 PWs) bands (ev):
-29.7077 -29.7077 -29.7074 -29.7074 -10.7231 -10.7231 -10.7209 -10.7209
-9.3212 -9.3212 -9.3178 -9.3178 -9.2668 -9.2668 -9.2628 -9.2628
4.7494 4.7494 4.7860 4.7860 4.8230 4.8230 4.8318 4.8318
4.8543 4.8543 4.9012 4.9012 4.9179 4.9179 4.9334 4.9334
5.0103 5.0103 5.0353 5.0353 5.0371 5.0371 5.0566 5.0566
6.1142 6.1142 6.3199 6.3199 6.3572 6.3572 6.4344 6.4344
6.4962 6.4962 6.5328 6.5328 6.5558 6.5558 6.6742 6.6742
6.7585 6.7585 6.8268 6.8268 6.8403 6.8403 6.8558 6.8558
6.9254 6.9254 7.0132 7.0132 7.1613 7.1613 7.2415 7.2415
7.2898 7.2898 7.4774 7.4774 7.5636 7.5636 7.7913 7.7913
8.5179 8.5179 9.1004 9.1004 9.8504 9.8504 10.7231 10.7231
11.0054 11.0054 12.2095 12.2095 13.5864 13.5864 13.7370 13.7370
14.8238 14.8238 15.1432 15.1432 15.3591 15.3591 15.6064 15.6064
15.9999 16.0000 16.1085 16.1085 16.6262 16.6263 16.6677 16.6677
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 0.0042 0.0042 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 = 0.2500 0.4330-0.0000 ( 5807 PWs) bands (ev):
-29.7085 -29.7085 -29.7074 -29.7074 -10.7233 -10.7233 -10.7161 -10.7161
-9.3138 -9.3138 -9.3045 -9.3045 -9.2740 -9.2740 -9.2626 -9.2626
4.7405 4.7405 4.7823 4.7823 4.7946 4.7946 4.8510 4.8510
4.8545 4.8545 4.8842 4.8842 4.9106 4.9106 4.9184 4.9184
4.9569 4.9569 4.9995 4.9995 5.0146 5.0146 5.0428 5.0428
5.3184 5.3184 6.0671 6.0671 6.1885 6.1885 6.3405 6.3405
6.5191 6.5191 6.5675 6.5675 6.6488 6.6488 6.7112 6.7112
6.7536 6.7536 6.8055 6.8055 6.8505 6.8505 6.8971 6.8971
6.9742 6.9742 7.0239 7.0239 7.1445 7.1445 7.2382 7.2382
7.2526 7.2526 7.3936 7.3936 7.5386 7.5386 7.5875 7.5875
7.7561 7.7561 10.2660 10.2660 11.0149 11.0149 12.1544 12.1544
12.6340 12.6340 12.8171 12.8171 13.8393 13.8393 13.9665 13.9665
13.9836 13.9836 14.3219 14.3219 15.0541 15.0541 15.3940 15.3940
15.8331 15.8331 16.1865 16.1865 16.5575 16.5575 16.6962 16.6963
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 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 = 0.2500 0.4330 0.2686 ( 5809 PWs) bands (ev):
-29.7082 -29.7082 -29.7074 -29.7074 -10.7235 -10.7235 -10.7177 -10.7177
-9.3173 -9.3173 -9.3088 -9.3088 -9.2718 -9.2718 -9.2621 -9.2621
4.7557 4.7557 4.7788 4.7788 4.8121 4.8121 4.8402 4.8402
4.8648 4.8648 4.8740 4.8740 4.9116 4.9116 4.9436 4.9436
4.9587 4.9587 4.9941 4.9941 5.0192 5.0192 5.0651 5.0651
5.5358 5.5358 6.1732 6.1732 6.2660 6.2660 6.4007 6.4007
6.4974 6.4974 6.5714 6.5714 6.5897 6.5897 6.6681 6.6681
6.7421 6.7421 6.8001 6.8001 6.8761 6.8761 6.9536 6.9536
6.9950 6.9950 7.0307 7.0307 7.1322 7.1322 7.1868 7.1868
7.3250 7.3250 7.3913 7.3913 7.4437 7.4437 7.6912 7.6912
8.0361 8.0361 9.9918 9.9918 10.5724 10.5724 10.9334 10.9334
12.4052 12.4052 12.5002 12.5002 13.5357 13.5357 14.1293 14.1293
14.4224 14.4224 14.9739 14.9739 15.1393 15.1393 15.6006 15.6006
15.6516 15.6516 16.1012 16.1012 16.4453 16.4453 16.8280 16.8282
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 0.1487 0.1487 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 = 0.2500 0.4330 0.5372 ( 5783 PWs) bands (ev):
-29.7077 -29.7077 -29.7074 -29.7074 -10.7231 -10.7231 -10.7209 -10.7209
-9.3221 -9.3221 -9.3167 -9.3167 -9.2676 -9.2676 -9.2621 -9.2621
4.7500 4.7500 4.7886 4.7886 4.8160 4.8160 4.8443 4.8443
4.8623 4.8623 4.8860 4.8860 4.9449 4.9449 4.9798 4.9798
4.9854 4.9854 4.9941 4.9941 5.0350 5.0350 5.0617 5.0617
6.0468 6.0468 6.2924 6.2924 6.3893 6.3893 6.4050 6.4050
6.4722 6.4722 6.5170 6.5170 6.6127 6.6127 6.6490 6.6490
6.7198 6.7198 6.8061 6.8061 6.8524 6.8524 6.8989 6.8989
6.9873 6.9873 7.0542 7.0542 7.1638 7.1638 7.1740 7.1740
7.3285 7.3285 7.4165 7.4165 7.5314 7.5314 8.3166 8.3166
8.4843 8.4843 8.8055 8.8055 9.6283 9.6283 10.0063 10.0063
12.3277 12.3277 12.6331 12.6331 13.2532 13.2532 13.5412 13.5412
14.5019 14.5019 14.8167 14.8167 15.2612 15.2612 15.4259 15.4259
15.6330 15.6330 16.0747 16.0747 16.6043 16.6043 16.7767 16.7767
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 0.1045 0.1045
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 13.5120 ev
! total energy = -765.26551518 Ry
Harris-Foulkes estimate = -765.26551518 Ry
estimated scf accuracy < 2.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -43.31708226 Ry
hartree contribution = 103.17568449 Ry
xc contribution = -227.92637923 Ry
ewald contribution = -597.19729637 Ry
smearing contrib. (-TS) = -0.00044181 Ry
convergence has been achieved in 8 iterations
Writing output data file YHg3.save
init_run : 2.44s CPU 2.56s WALL ( 1 calls)
electrons : 59.97s CPU 62.06s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.90s CPU 1.91s WALL ( 1 calls)
potinit : 0.06s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 51.71s CPU 52.28s WALL ( 9 calls)
sum_band : 6.78s CPU 7.52s WALL ( 9 calls)
v_of_rho : 0.08s CPU 0.08s WALL ( 9 calls)
v_h : 0.00s CPU 0.01s WALL ( 9 calls)
v_xc : 0.08s CPU 0.08s WALL ( 9 calls)
newd : 1.46s CPU 2.27s WALL ( 9 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.09s CPU 0.10s WALL ( 228 calls)
cegterg : 49.77s CPU 50.29s WALL ( 108 calls)
Called by sum_band:
sum_band:bec : 1.02s CPU 1.02s WALL ( 108 calls)
addusdens : 0.88s CPU 1.58s WALL ( 9 calls)
Called by *egterg:
h_psi : 29.10s CPU 29.47s WALL ( 554 calls)
s_psi : 3.52s CPU 3.55s WALL ( 554 calls)
g_psi : 0.05s CPU 0.05s WALL ( 434 calls)
cdiaghg : 13.66s CPU 13.77s WALL ( 530 calls)
cegterg:over : 1.95s CPU 1.96s WALL ( 434 calls)
cegterg:upda : 1.54s CPU 1.58s WALL ( 434 calls)
cegterg:last : 0.64s CPU 0.65s WALL ( 120 calls)
cdiaghg:chol : 0.89s CPU 0.86s WALL ( 530 calls)
cdiaghg:inve : 0.60s CPU 0.64s WALL ( 530 calls)
cdiaghg:para : 1.19s CPU 1.16s WALL ( 1060 calls)
Called by h_psi:
h_psi:vloc : 24.01s CPU 24.27s WALL ( 554 calls)
h_psi:vnl : 5.02s CPU 5.12s WALL ( 554 calls)
add_vuspsi : 2.78s CPU 2.80s WALL ( 554 calls)
General routines
calbec : 2.94s CPU 3.02s WALL ( 662 calls)
fft : 0.17s CPU 0.17s WALL ( 273 calls)
ffts : 0.01s CPU 0.02s WALL ( 72 calls)
fftw : 25.76s CPU 25.93s WALL ( 182620 calls)
interpolate : 0.07s CPU 0.07s WALL ( 72 calls)
Parallel routines
fft_scatter : 8.64s CPU 8.38s WALL ( 182965 calls)
PWSCF : 1m 5.59s CPU 1m 8.66s WALL
This run was terminated on: 19:31:26 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=