Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23:18:22
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
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 27 20 5 1593 1010 149
Max 28 21 6 1604 1041 160
Sum 1945 1459 421 114891 73797 10997
bravais-lattice index = 14
lattice parameter (alat) = 9.9003 a.u.
unit-cell volume = 1376.9357 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 2
number of electrons = 168.00
number of Kohn-Sham states= 202
kinetic-energy cutoff = 54.0000 Ry
charge density cutoff = 290.0000 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)= 9.900274 celldm(2)= 1.000000 celldm(3)= 1.638481
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 1.638481 )
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 0.610322 )
PseudoPot. # 1 for Hf read from file:
/users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: fb4a78a955dff820df95c575f14a6778
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 1271 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 Re read from file:
/users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1
Pseudo is Ultrasoft + core correction, Zval = 15.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1275 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
Hf 12.00 178.49000 Hf( 1.00)
Re 15.00 186.20700 Re( 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 ) ( -0.8192403 )
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 ) ( 0.8192403 )
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 ) ( -0.8192403 )
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 ) ( -0.8192403 )
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 ) ( 0.8192403 )
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 ) ( 0.8192403 )
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 ) ( 0.8192403 )
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 ) ( -0.8192403 )
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 ) ( 0.8192403 )
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 ) ( 0.8192403 )
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 ) ( -0.8192403 )
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 ) ( -0.8192403 )
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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.2034405), wk = 0.0185185
k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 0.1924501 0.2034405), wk = 0.1111111
k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556
k( 6) = ( 0.0000000 0.3849002 0.2034405), wk = 0.1111111
k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778
k( 8) = ( 0.0000000 -0.5773503 0.2034405), wk = 0.0555556
k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556
k( 10) = ( 0.1666667 0.2886751 0.2034405), wk = 0.1111111
k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111
k( 12) = ( 0.1666667 0.4811252 0.2034405), wk = 0.2222222
k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185
k( 14) = ( 0.3333333 0.5773503 0.2034405), wk = 0.0370370
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185
k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111
k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556
k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111
k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778
k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556
k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556
k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111
k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111
k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222
k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185
k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370
Dense grid: 114891 G-vectors FFT dimensions: ( 54, 54, 90)
Smooth grid: 73797 G-vectors FFT dimensions: ( 48, 48, 75)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.82 Mb ( 266, 202)
NL pseudopotentials 0.83 Mb ( 133, 408)
Each V/rho on FFT grid 0.09 Mb ( 5832)
Each G-vector array 0.01 Mb ( 1595)
G-vector shells 0.01 Mb ( 811)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 3.28 Mb ( 266, 808)
Each subspace H/S matrix 0.27 Mb ( 134, 134)
Each <psi_i|beta_j> matrix 2.52 Mb ( 408, 2, 202)
Arrays for rho mixing 0.71 Mb ( 5832, 8)
Initial potential from superposition of free atoms
starting charge 167.99024, renormalised to 168.00000
Starting wfc are 240 randomized atomic wfcs
total cpu time spent up to now is 8.2 secs
per-process dynamical memory: 50.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.60E-04, avg # of iterations = 2.7
total cpu time spent up to now is 32.3 secs
total energy = -1928.40610281 Ry
Harris-Foulkes estimate = -1928.79285450 Ry
estimated scf accuracy < 0.62082507 Ry
iteration # 2 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.70E-04, avg # of iterations = 4.3
total cpu time spent up to now is 49.6 secs
total energy = -1928.26132185 Ry
Harris-Foulkes estimate = -1928.69673575 Ry
estimated scf accuracy < 0.91783311 Ry
iteration # 3 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.70E-04, avg # of iterations = 4.1
total cpu time spent up to now is 66.5 secs
total energy = -1928.46772129 Ry
Harris-Foulkes estimate = -1928.68233251 Ry
estimated scf accuracy < 0.77635589 Ry
iteration # 4 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.70E-04, avg # of iterations = 2.6
total cpu time spent up to now is 78.3 secs
total energy = -1928.55155244 Ry
Harris-Foulkes estimate = -1928.56863393 Ry
estimated scf accuracy < 0.06435451 Ry
iteration # 5 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.83E-05, avg # of iterations = 4.8
total cpu time spent up to now is 94.1 secs
total energy = -1928.56344358 Ry
Harris-Foulkes estimate = -1928.56450506 Ry
estimated scf accuracy < 0.00411931 Ry
iteration # 6 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-06, avg # of iterations = 3.1
total cpu time spent up to now is 107.5 secs
total energy = -1928.56398109 Ry
Harris-Foulkes estimate = -1928.56409616 Ry
estimated scf accuracy < 0.00035056 Ry
iteration # 7 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.09E-07, avg # of iterations = 2.1
total cpu time spent up to now is 119.4 secs
total energy = -1928.56401716 Ry
Harris-Foulkes estimate = -1928.56403877 Ry
estimated scf accuracy < 0.00007875 Ry
iteration # 8 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.69E-08, avg # of iterations = 2.2
total cpu time spent up to now is 130.3 secs
total energy = -1928.56402134 Ry
Harris-Foulkes estimate = -1928.56402375 Ry
estimated scf accuracy < 0.00000797 Ry
iteration # 9 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.74E-09, avg # of iterations = 3.1
total cpu time spent up to now is 143.9 secs
total energy = -1928.56402336 Ry
Harris-Foulkes estimate = -1928.56402347 Ry
estimated scf accuracy < 0.00000043 Ry
iteration # 10 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.54E-10, avg # of iterations = 2.1
total cpu time spent up to now is 155.1 secs
total energy = -1928.56402341 Ry
Harris-Foulkes estimate = -1928.56402341 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 11 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.27E-12, avg # of iterations = 4.1
total cpu time spent up to now is 171.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9211 PWs) bands (ev):
-59.3733 -59.3733 -59.3511 -59.3511 -59.2406 -59.2406 -59.2406 -59.2406
-59.2404 -59.2404 -59.2404 -59.2404 -59.2062 -59.2062 -59.1832 -59.1832
-41.1141 -41.1141 -41.1058 -41.1058 -41.0886 -41.0886 -41.0799 -41.0799
-29.3254 -29.3254 -29.3203 -29.3203 -29.3044 -29.3044 -29.3028 -29.3028
-29.2567 -29.2567 -29.1570 -29.1570 -29.0596 -29.0596 -28.9588 -28.9588
-18.9921 -18.9921 -18.9214 -18.9214 -18.7145 -18.7145 -18.6595 -18.6595
-18.6369 -18.6369 -18.6182 -18.6182 -18.3796 -18.3796 -18.3152 -18.3152
-18.2117 -18.2117 -18.1607 -18.1607 -18.0122 -18.0122 -17.9793 -17.9793
-17.9051 -17.9051 -17.7469 -17.7469 -17.7450 -17.7450 -17.7021 -17.7021
-15.4813 -15.4813 -15.4437 -15.4437 -15.3906 -15.3906 -15.3566 -15.3566
-7.8509 -7.8509 -7.8371 -7.8371 -7.8357 -7.8357 -7.7436 -7.7436
-7.6840 -7.6840 -7.5793 -7.5793 -7.5782 -7.5782 -7.5591 -7.5591
11.2877 11.2877 13.0597 13.0597 13.8567 13.8567 14.2720 14.2720
14.7927 14.7927 15.0758 15.0758 15.0954 15.0954 15.1366 15.1366
15.5949 15.5949 15.7265 15.7265 15.9391 15.9391 16.1403 16.1403
16.1875 16.1875 16.1997 16.1997 16.8058 16.8058 16.8456 16.8456
17.1449 17.1449 17.1906 17.1906 17.4863 17.4863 17.7759 17.7759
17.9357 17.9357 18.0073 18.0073 18.0295 18.0295 18.8075 18.8075
18.8155 18.8155 19.1281 19.1281 19.5696 19.5696 19.6725 19.6725
19.9039 19.9039 20.0116 20.0116 20.4440 20.4440 20.4642 20.4642
20.5074 20.5074 20.6799 20.6799 20.8331 20.8331 21.0522 21.0522
21.1320 21.1320 21.2169 21.2169 21.2568 21.2568 21.4427 21.4427
21.4925 21.4925 21.5709 21.5709 21.5801 21.5801 21.6512 21.6512
21.6891 21.6891 21.7686 21.7686 22.1040 22.1040 22.3624 22.3624
22.9895 22.9895 23.2394 23.2394 23.9049 23.9049 23.9095 23.9095
24.1877 24.1878
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0096 0.0096 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 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 0.2034 ( 9278 PWs) bands (ev):
-59.3684 -59.3684 -59.3572 -59.3572 -59.2406 -59.2406 -59.2406 -59.2406
-59.2406 -59.2406 -59.2406 -59.2406 -59.1999 -59.1999 -59.1885 -59.1885
-41.1125 -41.1125 -41.1085 -41.1085 -41.0858 -41.0858 -41.0816 -41.0816
-29.3244 -29.3244 -29.3219 -29.3219 -29.3041 -29.3041 -29.3033 -29.3033
-29.2390 -29.2390 -29.1936 -29.1936 -29.0226 -29.0226 -28.9767 -28.9767
-18.9812 -18.9812 -18.9492 -18.9492 -18.6677 -18.6677 -18.6588 -18.6588
-18.6073 -18.6073 -18.5783 -18.5783 -18.4729 -18.4729 -18.4526 -18.4526
-18.1199 -18.1199 -18.0688 -18.0688 -18.0206 -18.0206 -18.0175 -18.0175
-17.8714 -17.8714 -17.7880 -17.7880 -17.7346 -17.7346 -17.7134 -17.7134
-15.4741 -15.4741 -15.4564 -15.4564 -15.3788 -15.3788 -15.3629 -15.3629
-7.8473 -7.8473 -7.8397 -7.8397 -7.8208 -7.8208 -7.7795 -7.7795
-7.6455 -7.6455 -7.5987 -7.5987 -7.5734 -7.5734 -7.5638 -7.5638
11.6092 11.6092 12.4253 12.4253 13.9241 13.9241 14.2063 14.2063
14.7290 14.7290 15.1848 15.1848 15.2413 15.2413 15.3343 15.3343
15.4163 15.4163 15.5032 15.5032 15.8328 15.8328 16.3615 16.3615
16.4210 16.4210 16.4782 16.4782 16.8589 16.8589 16.8887 16.8887
16.9604 16.9604 16.9868 16.9868 17.3267 17.3267 17.3588 17.3588
18.0950 18.0950 18.5893 18.5893 18.7004 18.7004 19.0505 19.0505
19.1524 19.1524 19.2543 19.2543 19.3320 19.3320 19.4348 19.4348
19.6206 19.6206 19.6629 19.6629 19.8026 19.8026 20.0293 20.0293
20.6559 20.6559 20.9032 20.9032 20.9326 20.9326 21.0628 21.0628
21.2463 21.2463 21.2688 21.2688 21.3803 21.3803 21.3953 21.3953
21.4655 21.4655 21.5630 21.5630 21.5686 21.5686 21.6102 21.6102
21.7725 21.7725 21.9434 21.9434 21.9526 21.9526 22.1594 22.1594
23.1263 23.1263 23.1443 23.1443 23.6548 23.6548 23.6758 23.6758
23.7534 23.7534
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0536 0.0536 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
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 0.1925-0.0000 ( 9232 PWs) bands (ev):
-59.3667 -59.3667 -59.3446 -59.3446 -59.2499 -59.2499 -59.2472 -59.2472
-59.2406 -59.2406 -59.2405 -59.2405 -59.2061 -59.2061 -59.1806 -59.1806
-41.1127 -41.1127 -41.1043 -41.1043 -41.0901 -41.0901 -41.0815 -41.0815
-29.3185 -29.3185 -29.3179 -29.3179 -29.3040 -29.3040 -29.2944 -29.2944
-29.2435 -29.2435 -29.1569 -29.1569 -29.0738 -29.0738 -28.9708 -28.9708
-18.9542 -18.9542 -18.8936 -18.8936 -18.7050 -18.7050 -18.6345 -18.6345
-18.6207 -18.6207 -18.5982 -18.5982 -18.3688 -18.3688 -18.3133 -18.3133
-18.2156 -18.2156 -18.1812 -18.1812 -18.0503 -18.0503 -17.9700 -17.9700
-17.9288 -17.9288 -17.8084 -17.8084 -17.7650 -17.7650 -17.7308 -17.7308
-15.4737 -15.4737 -15.4388 -15.4388 -15.3948 -15.3948 -15.3633 -15.3633
-7.8499 -7.8499 -7.8360 -7.8360 -7.8277 -7.8277 -7.7298 -7.7298
-7.6937 -7.6937 -7.5908 -7.5908 -7.5786 -7.5786 -7.5637 -7.5637
11.6025 11.6025 13.3573 13.3573 14.1051 14.1051 14.3816 14.3816
14.9433 14.9433 15.0639 15.0639 15.2802 15.2802 15.2922 15.2922
15.5677 15.5677 15.8298 15.8298 15.9474 15.9474 16.2415 16.2415
16.2772 16.2772 16.3413 16.3413 16.7567 16.7567 16.9210 16.9210
17.2047 17.2047 17.3376 17.3376 17.6357 17.6357 17.7403 17.7403
17.9091 17.9091 17.9899 17.9899 18.0246 18.0246 18.5144 18.5144
18.7110 18.7110 18.7717 18.7717 19.0450 19.0450 19.4353 19.4353
19.4950 19.4950 19.6452 19.6452 19.9205 19.9205 20.0536 20.0536
20.2685 20.2685 20.5190 20.5190 20.7254 20.7254 20.8221 20.8221
20.9265 20.9265 21.0361 21.0361 21.0925 21.0925 21.3712 21.3712
21.4316 21.4316 21.5206 21.5206 21.7324 21.7324 21.9798 21.9798
22.1835 22.1835 22.2658 22.2658 22.4472 22.4472 22.7642 22.7642
22.9720 22.9720 23.3816 23.3816 23.4943 23.4943 23.6268 23.6268
23.9030 23.9030
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9992 0.9992 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 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 0.1925 0.2034 ( 9235 PWs) bands (ev):
-59.3617 -59.3617 -59.3507 -59.3507 -59.2495 -59.2495 -59.2482 -59.2482
-59.2405 -59.2405 -59.2405 -59.2405 -59.1987 -59.1987 -59.1862 -59.1862
-41.1111 -41.1111 -41.1071 -41.1071 -41.0872 -41.0872 -41.0831 -41.0831
-29.3179 -29.3179 -29.3174 -29.3174 -29.3007 -29.3007 -29.2958 -29.2958
-29.2314 -29.2314 -29.1929 -29.1929 -29.0351 -29.0351 -28.9887 -28.9887
-18.9450 -18.9450 -18.9177 -18.9177 -18.6530 -18.6530 -18.6342 -18.6342
-18.5949 -18.5949 -18.5659 -18.5659 -18.4618 -18.4618 -18.4496 -18.4496
-18.1314 -18.1314 -18.0845 -18.0845 -18.0587 -18.0587 -17.9990 -17.9990
-17.8985 -17.8985 -17.8239 -17.8239 -17.7725 -17.7725 -17.7477 -17.7477
-15.4671 -15.4671 -15.4508 -15.4508 -15.3836 -15.3836 -15.3690 -15.3690
-7.8475 -7.8475 -7.8391 -7.8391 -7.8113 -7.8113 -7.7692 -7.7692
-7.6526 -7.6526 -7.6078 -7.6078 -7.5758 -7.5758 -7.5671 -7.5671
11.9141 11.9141 12.7110 12.7110 14.1629 14.1629 14.4108 14.4108
14.8452 14.8452 15.1859 15.1859 15.3352 15.3352 15.4093 15.4093
15.6480 15.6480 15.7112 15.7112 15.8507 15.8507 16.2199 16.2199
16.5035 16.5035 16.5545 16.5545 16.8619 16.8619 16.9578 16.9578
16.9861 16.9861 17.0905 17.0905 17.2479 17.2479 17.4033 17.4033
18.0634 18.0634 18.5681 18.5681 18.6835 18.6835 18.8195 18.8195
18.9225 18.9225 18.9567 18.9567 19.0812 19.0812 19.2094 19.2094
19.3834 19.3834 19.5015 19.5015 19.6810 19.6810 19.8339 19.8339
20.2476 20.2476 20.4509 20.4509 20.5726 20.5726 20.7327 20.7327
20.8278 20.8278 21.0172 21.0172 21.1757 21.1757 21.2526 21.2526
21.4305 21.4305 21.5470 21.5470 21.7620 21.7620 21.8006 21.8006
22.0190 22.0190 22.2514 22.2514 22.3756 22.3756 22.4512 22.4512
23.1788 23.1788 23.4972 23.4972 23.6237 23.6237 23.7445 23.7445
23.8429 23.8429
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9627 0.9627 0.0002 0.0002
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 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 0.3849-0.0000 ( 9212 PWs) bands (ev):
-59.3498 -59.3498 -59.3278 -59.3278 -59.2710 -59.2710 -59.2641 -59.2641
-59.2406 -59.2406 -59.2404 -59.2404 -59.2060 -59.2060 -59.1767 -59.1767
-41.1089 -41.1089 -41.1003 -41.1003 -41.0941 -41.0941 -41.0854 -41.0854
-29.3139 -29.3139 -29.3125 -29.3125 -29.3062 -29.3062 -29.2565 -29.2565
-29.2128 -29.2128 -29.1569 -29.1569 -29.1113 -29.1113 -28.9994 -28.9994
-18.8872 -18.8872 -18.8221 -18.8221 -18.7030 -18.7030 -18.6059 -18.6059
-18.5311 -18.5311 -18.5040 -18.5040 -18.3546 -18.3546 -18.3040 -18.3040
-18.2407 -18.2407 -18.2122 -18.2122 -18.1376 -18.1376 -18.0466 -18.0466
-17.9480 -17.9480 -17.9115 -17.9115 -17.8697 -17.8697 -17.7344 -17.7344
-15.4556 -15.4556 -15.4263 -15.4263 -15.4061 -15.4061 -15.3795 -15.3795
-7.8556 -7.8556 -7.8225 -7.8225 -7.8097 -7.8097 -7.7182 -7.7182
-7.7020 -7.7020 -7.6115 -7.6115 -7.5945 -7.5945 -7.5602 -7.5602
12.4397 12.4397 14.0032 14.0032 14.6004 14.6004 14.6420 14.6420
15.0833 15.0833 15.2103 15.2103 15.3176 15.3176 15.6619 15.6619
15.7349 15.7349 15.8182 15.8182 16.4418 16.4418 16.5310 16.5310
16.6072 16.6072 16.6839 16.6839 16.7142 16.7142 17.2162 17.2162
17.2389 17.2389 17.4992 17.4992 17.7459 17.7459 17.7660 17.7660
17.8299 17.8299 17.9895 17.9895 18.0679 18.0679 18.1383 18.1383
18.2214 18.2214 18.2805 18.2805 18.4582 18.4582 18.6576 18.6576
18.8110 18.8110 18.8865 18.8865 19.1577 19.1577 19.2394 19.2394
19.4231 19.4231 19.6028 19.6028 20.3455 20.3455 20.8048 20.8048
20.8982 20.8982 21.0588 21.0588 21.3005 21.3005 21.3873 21.3873
21.4892 21.4892 21.6362 21.6362 21.8035 21.8035 21.9575 21.9575
22.0003 22.0003 22.3507 22.3507 22.4421 22.4421 22.8201 22.8201
23.0449 23.0449 23.3598 23.3598 23.5567 23.5567 23.6002 23.6002
23.7688 23.7688
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 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 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 0.3849 0.2034 ( 9237 PWs) bands (ev):
-59.3447 -59.3447 -59.3338 -59.3338 -59.2700 -59.2700 -59.2669 -59.2669
-59.2406 -59.2406 -59.2405 -59.2405 -59.1972 -59.1972 -59.1828 -59.1828
-41.1074 -41.1074 -41.1037 -41.1037 -41.0907 -41.0907 -41.0869 -41.0869
-29.3127 -29.3127 -29.3116 -29.3116 -29.2948 -29.2948 -29.2678 -29.2678
-29.2092 -29.2092 -29.1904 -29.1904 -29.0656 -29.0656 -29.0176 -29.0176
-18.8764 -18.8764 -18.8474 -18.8474 -18.6485 -18.6485 -18.5949 -18.5949
-18.5237 -18.5237 -18.4920 -18.4920 -18.4478 -18.4478 -18.4144 -18.4144
-18.1839 -18.1839 -18.1484 -18.1484 -18.0946 -18.0946 -18.0290 -18.0290
-17.9832 -17.9832 -17.9214 -17.9214 -17.8404 -17.8404 -17.7673 -17.7673
-15.4506 -15.4506 -15.4375 -15.4375 -15.3955 -15.3955 -15.3838 -15.3838
-7.8503 -7.8503 -7.8349 -7.8349 -7.7893 -7.7893 -7.7505 -7.7505
-7.6697 -7.6697 -7.6323 -7.6323 -7.5812 -7.5812 -7.5662 -7.5662
12.7120 12.7120 13.4075 13.4075 14.6006 14.6006 14.7354 14.7354
15.1395 15.1395 15.2699 15.2699 15.5813 15.5813 15.6123 15.6123
15.8297 15.8297 15.9015 15.9015 16.1359 16.1359 16.2106 16.2106
16.8302 16.8302 16.8485 16.8485 16.9219 16.9219 17.0158 17.0158
17.2012 17.2012 17.2431 17.2431 17.4645 17.4645 17.6067 17.6067
17.6771 17.6771 18.0254 18.0254 18.1445 18.1445 18.2666 18.2666
18.4632 18.4632 18.5397 18.5397 18.6361 18.6361 18.7971 18.7971
18.9997 18.9997 19.1191 19.1191 19.1614 19.1614 19.2844 19.2844
19.4986 19.4986 19.7578 19.7578 20.2624 20.2624 20.3478 20.3478
20.6208 20.6208 20.7801 20.7801 21.0296 21.0296 21.1666 21.1666
21.4996 21.4996 21.7506 21.7506 21.7844 21.7844 22.0843 22.0843
22.1761 22.1761 22.3989 22.3989 22.6356 22.6356 22.8789 22.8789
22.9529 22.9529 23.0522 23.0522 23.2447 23.2447 23.6142 23.6142
23.7130 23.7130
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.4261 0.4261 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
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 ( 9204 PWs) bands (ev):
-59.3371 -59.3371 -59.3144 -59.3144 -59.2854 -59.2854 -59.2776 -59.2776
-59.2405 -59.2405 -59.2405 -59.2405 -59.2060 -59.2060 -59.1750 -59.1750
-41.1058 -41.1058 -41.0972 -41.0972 -41.0972 -41.0972 -41.0885 -41.0885
-29.3124 -29.3124 -29.3092 -29.3092 -29.3085 -29.3085 -29.2228 -29.2228
-29.1954 -29.1954 -29.1568 -29.1568 -29.1416 -29.1416 -29.0175 -29.0175
-18.8677 -18.8677 -18.7384 -18.7384 -18.7349 -18.7349 -18.6013 -18.6013
-18.4154 -18.4154 -18.3885 -18.3885 -18.3699 -18.3699 -18.2922 -18.2922
-18.2748 -18.2748 -18.2433 -18.2433 -18.2287 -18.2287 -18.1342 -18.1342
-17.9711 -17.9711 -17.9532 -17.9532 -17.9011 -17.9011 -17.7349 -17.7349
-15.4421 -15.4421 -15.4167 -15.4167 -15.4151 -15.4151 -15.3919 -15.3919
-7.8580 -7.8580 -7.8145 -7.8145 -7.7975 -7.7975 -7.7364 -7.7364
-7.6857 -7.6857 -7.6177 -7.6177 -7.6090 -7.6090 -7.5571 -7.5571
13.1877 13.1877 14.1082 14.1082 14.6841 14.6841 14.8673 14.8673
14.8935 14.8935 15.2592 15.2592 15.5386 15.5386 15.8603 15.8603
15.9951 15.9951 16.1374 16.1374 16.5460 16.5460 16.5859 16.5859
16.7259 16.7259 16.9916 16.9916 17.2353 17.2353 17.2948 17.2948
17.3305 17.3305 17.4460 17.4460 17.6250 17.6250 17.7766 17.7766
17.8607 17.8607 18.0472 18.0472 18.0671 18.0671 18.1264 18.1264
18.1722 18.1722 18.2208 18.2208 18.2665 18.2665 18.3146 18.3146
18.3197 18.3197 18.4665 18.4665 18.5051 18.5051 18.5526 18.5526
18.6271 18.6271 18.9557 18.9557 20.4420 20.4420 20.9901 20.9901
21.0302 21.0302 21.2390 21.2390 21.2663 21.2663 21.3052 21.3052
21.5055 21.5055 21.7881 21.7881 21.7957 21.7957 21.8028 21.8028
21.9490 21.9490 21.9652 21.9652 22.0189 22.0189 22.2225 22.2225
23.0320 23.0320 23.2422 23.2422 23.4374 23.4374 23.6530 23.6530
23.7571 23.7571
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 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 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 0.2034 ( 9214 PWs) bands (ev):
-59.3317 -59.3317 -59.3203 -59.3203 -59.2845 -59.2845 -59.2810 -59.2810
-59.2405 -59.2405 -59.2405 -59.2405 -59.1966 -59.1966 -59.1815 -59.1815
-41.1047 -41.1047 -41.1015 -41.1015 -41.0929 -41.0929 -41.0897 -41.0897
-29.3112 -29.3112 -29.3097 -29.3097 -29.2921 -29.2921 -29.2494 -29.2494
-29.1937 -29.1937 -29.1861 -29.1861 -29.0860 -29.0860 -29.0361 -29.0361
-18.8494 -18.8494 -18.8026 -18.8026 -18.6513 -18.6513 -18.5885 -18.5885
-18.4776 -18.4776 -18.4350 -18.4350 -18.3488 -18.3488 -18.3234 -18.3234
-18.2813 -18.2813 -18.2764 -18.2764 -18.1349 -18.1349 -18.0615 -18.0615
-18.0409 -18.0409 -17.9462 -17.9462 -17.8606 -17.8606 -17.7716 -17.7716
-15.4385 -15.4385 -15.4288 -15.4288 -15.4036 -15.4036 -15.3949 -15.3949
-7.8516 -7.8516 -7.8322 -7.8322 -7.7757 -7.7757 -7.7440 -7.7440
-7.6775 -7.6775 -7.6472 -7.6472 -7.5838 -7.5838 -7.5641 -7.5641
13.3863 13.3863 13.8446 13.8446 14.5934 14.5934 14.7756 14.7756
15.1650 15.1650 15.4498 15.4498 15.5266 15.5266 15.7997 15.7997
16.0180 16.0180 16.0896 16.0896 16.3395 16.3395 16.4884 16.4884
16.7481 16.7481 17.1275 17.1275 17.1632 17.1632 17.2355 17.2355
17.2868 17.2868 17.3382 17.3382 17.5944 17.5944 17.6850 17.6850
17.8619 17.8619 17.8634 17.8634 17.9825 17.9826 18.0336 18.0336
18.1139 18.1139 18.1767 18.1767 18.2360 18.2360 18.3086 18.3086
18.4659 18.4659 18.5101 18.5101 18.6552 18.6552 18.7798 18.7798
19.3527 19.3527 19.4689 19.4689 20.2904 20.2904 20.3641 20.3641
20.7056 20.7056 20.8913 20.8913 21.1732 21.1732 21.3252 21.3252
21.5879 21.5879 21.6794 21.6794 21.7328 21.7328 21.8797 21.8797
21.9471 21.9471 22.3515 22.3515 22.4329 22.4329 22.5652 22.5652
22.9456 22.9456 23.1560 23.1560 23.3658 23.3658 23.4202 23.4202
23.4315 23.4315
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0015 0.0015 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.2887-0.0000 ( 9229 PWs) bands (ev):
-59.3547 -59.3547 -59.3327 -59.3327 -59.2652 -59.2652 -59.2592 -59.2592
-59.2406 -59.2406 -59.2405 -59.2405 -59.2060 -59.2060 -59.1775 -59.1775
-41.1100 -41.1100 -41.1015 -41.1015 -41.0929 -41.0929 -41.0842 -41.0842
-29.3148 -29.3148 -29.3135 -29.3135 -29.3055 -29.3055 -29.2687 -29.2687
-29.2211 -29.2211 -29.1570 -29.1570 -29.1002 -29.1002 -28.9915 -28.9915
-18.8938 -18.8938 -18.8561 -18.8561 -18.6852 -18.6852 -18.6079 -18.6079
-18.5861 -18.5861 -18.5335 -18.5335 -18.3549 -18.3549 -18.3072 -18.3072
-18.2333 -18.2333 -18.2094 -18.2094 -18.0894 -18.0894 -18.0248 -18.0248
-17.9401 -17.9401 -17.9033 -17.9033 -17.8236 -17.8236 -17.7458 -17.7458
-15.4608 -15.4608 -15.4301 -15.4301 -15.4026 -15.4026 -15.3747 -15.3747
-7.8578 -7.8578 -7.8253 -7.8253 -7.8116 -7.8116 -7.7116 -7.7116
-7.7084 -7.7084 -7.6089 -7.6089 -7.5900 -7.5900 -7.5596 -7.5596
12.1858 12.1858 13.8750 13.8750 14.5197 14.5197 14.5631 14.5631
15.1255 15.1255 15.2012 15.2012 15.2385 15.2385 15.5365 15.5365
15.5884 15.5884 15.7608 15.7608 16.4131 16.4131 16.4670 16.4670
16.5188 16.5188 16.5418 16.5418 16.6854 16.6854 16.9826 16.9826
17.2102 17.2102 17.5899 17.5899 17.6506 17.6506 17.8252 17.8252
17.9004 17.9004 17.9937 17.9937 18.1010 18.1010 18.2351 18.2351
18.3066 18.3066 18.4145 18.4145 18.5496 18.5496 18.7857 18.7857
19.0608 19.0608 19.0968 19.0968 19.2437 19.2437 19.6529 19.6529
19.7874 19.7874 19.8369 19.8369 20.2966 20.2966 20.6512 20.6512
20.8611 20.8611 20.9543 20.9543 21.0409 21.0409 21.3600 21.3600
21.4126 21.4126 21.6042 21.6042 22.1357 22.1357 22.1614 22.1614
22.2271 22.2271 22.4613 22.4613 22.5756 22.5756 22.6840 22.6840
23.1509 23.1509 23.2915 23.2915 23.4691 23.4691 23.6485 23.6485
23.6601 23.6601
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0738 0.0738
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 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 = 0.1667 0.2887 0.2034 ( 9241 PWs) bands (ev):
-59.3497 -59.3497 -59.3388 -59.3388 -59.2643 -59.2643 -59.2616 -59.2616
-59.2406 -59.2406 -59.2405 -59.2405 -59.1975 -59.1975 -59.1836 -59.1836
-41.1085 -41.1085 -41.1046 -41.1046 -41.0897 -41.0897 -41.0858 -41.0858
-29.3139 -29.3139 -29.3120 -29.3120 -29.2963 -29.2963 -29.2763 -29.2763
-29.2159 -29.2159 -29.1914 -29.1914 -29.0571 -29.0571 -29.0096 -29.0096
-18.8886 -18.8886 -18.8700 -18.8700 -18.6398 -18.6398 -18.5936 -18.5936
-18.5707 -18.5707 -18.5204 -18.5204 -18.4527 -18.4527 -18.4248 -18.4248
-18.1643 -18.1643 -18.1249 -18.1249 -18.0834 -18.0834 -18.0100 -18.0100
-17.9581 -17.9581 -17.8941 -17.8941 -17.8243 -17.8243 -17.7748 -17.7748
-15.4554 -15.4554 -15.4414 -15.4414 -15.3920 -15.3920 -15.3795 -15.3795
-7.8572 -7.8572 -7.8247 -7.8247 -7.8012 -7.8012 -7.7515 -7.7515
-7.6686 -7.6686 -7.6179 -7.6179 -7.5928 -7.5928 -7.5595 -7.5595
12.4742 12.4742 13.2189 13.2189 14.5541 14.5541 14.7118 14.7118
15.0506 15.0506 15.1779 15.1779 15.3919 15.3919 15.7351 15.7351
15.7704 15.7704 15.8267 15.8267 16.0875 16.0875 16.1175 16.1175
16.7059 16.7059 16.7335 16.7335 16.8876 16.8876 17.0498 17.0498
17.0887 17.0887 17.1589 17.1589 17.3797 17.3797 17.4867 17.4867
17.8716 17.8716 18.2148 18.2148 18.3664 18.3664 18.4207 18.4207
18.5707 18.5707 18.6114 18.6114 18.9000 18.9000 18.9356 18.9356
19.0393 19.0393 19.1276 19.1276 19.4543 19.4543 19.5530 19.5530
19.6707 19.6707 19.9219 19.9219 20.1730 20.1730 20.3824 20.3824
20.6207 20.6207 20.7076 20.7076 21.0328 21.0328 21.1082 21.1082
21.3084 21.3084 21.5612 21.5612 22.0452 22.0452 22.1897 22.1897
22.2851 22.2851 22.4332 22.4332 22.6314 22.6314 22.7691 22.7691
22.9979 22.9979 23.2996 23.2996 23.5135 23.5135 23.6704 23.6704
23.9657 23.9657
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.4295 0.4295 0.0013 0.0013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.4811-0.0000 ( 9213 PWs) bands (ev):
-59.3371 -59.3371 -59.3144 -59.3144 -59.2854 -59.2854 -59.2776 -59.2776
-59.2405 -59.2405 -59.2405 -59.2405 -59.2060 -59.2060 -59.1750 -59.1750
-41.1058 -41.1058 -41.0972 -41.0972 -41.0972 -41.0972 -41.0886 -41.0886
-29.3120 -29.3120 -29.3101 -29.3101 -29.3073 -29.3073 -29.2251 -29.2251
-29.1942 -29.1942 -29.1570 -29.1570 -29.1415 -29.1415 -29.0173 -29.0173
-18.8508 -18.8508 -18.7990 -18.7990 -18.6552 -18.6552 -18.6059 -18.6059
-18.4918 -18.4918 -18.4228 -18.4228 -18.3389 -18.3389 -18.3053 -18.3053
-18.2726 -18.2726 -18.2274 -18.2274 -18.1769 -18.1769 -18.1011 -18.1011
-18.0248 -18.0248 -17.9431 -17.9431 -17.8784 -17.8784 -17.7561 -17.7561
-15.4430 -15.4430 -15.4179 -15.4179 -15.4142 -15.4142 -15.3908 -15.3908
-7.8667 -7.8667 -7.8095 -7.8095 -7.7959 -7.7959 -7.7230 -7.7230
-7.6961 -7.6961 -7.6228 -7.6228 -7.6094 -7.6094 -7.5522 -7.5522
13.1161 13.1161 14.3896 14.3896 14.7373 14.7373 14.9034 14.9034
15.0527 15.0527 15.2836 15.2836 15.3789 15.3789 15.5931 15.5931
15.7625 15.7625 16.0405 16.0405 16.6258 16.6258 16.8125 16.8125
16.8414 16.8414 16.9138 16.9138 16.9420 16.9420 17.0404 17.0404
17.2385 17.2385 17.4096 17.4096 17.5620 17.5620 17.7189 17.7189
17.8480 17.8480 17.9154 17.9154 18.0913 18.0913 18.1627 18.1627
18.1834 18.1834 18.2226 18.2226 18.2777 18.2777 18.3570 18.3570
18.4290 18.4290 18.5696 18.5696 18.6892 18.6892 18.8102 18.8102
19.0463 19.0463 19.1817 19.1817 20.1263 20.1263 20.5161 20.5161
20.6606 20.6606 20.8839 20.8839 21.0672 21.0672 21.3509 21.3509
21.4875 21.4875 21.7233 21.7233 21.9355 21.9355 22.0652 22.0652
22.2487 22.2487 22.5002 22.5002 22.5903 22.5903 22.7179 22.7179
23.0312 23.0312 23.1793 23.1793 23.2800 23.2800 23.8058 23.8058
23.9130 23.9130
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994
0.0386 0.0386 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.4811 0.2034 ( 9230 PWs) bands (ev):
-59.3317 -59.3317 -59.3203 -59.3203 -59.2845 -59.2845 -59.2811 -59.2811
-59.2406 -59.2406 -59.2405 -59.2405 -59.1966 -59.1966 -59.1815 -59.1815
-41.1047 -41.1047 -41.1015 -41.1015 -41.0929 -41.0929 -41.0897 -41.0897
-29.3114 -29.3114 -29.3086 -29.3086 -29.2923 -29.2923 -29.2504 -29.2504
-29.1936 -29.1936 -29.1864 -29.1864 -29.0858 -29.0858 -29.0360 -29.0360
-18.8396 -18.8396 -18.8126 -18.8126 -18.6203 -18.6203 -18.5843 -18.5843
-18.5104 -18.5104 -18.4641 -18.4641 -18.3847 -18.3847 -18.3580 -18.3580
-18.2367 -18.2367 -18.2094 -18.2094 -18.1355 -18.1355 -18.0698 -18.0698
-18.0323 -18.0323 -17.9295 -17.9295 -17.8713 -17.8713 -17.7919 -17.7919
-15.4394 -15.4394 -15.4294 -15.4294 -15.4032 -15.4032 -15.3939 -15.3939
-7.8662 -7.8662 -7.8122 -7.8122 -7.7885 -7.7885 -7.7277 -7.7277
-7.6916 -7.6916 -7.6326 -7.6326 -7.6056 -7.6056 -7.5516 -7.5516
13.3423 13.3423 13.9156 13.9156 14.7286 14.7286 14.8601 14.8601
15.2882 15.2882 15.4002 15.4002 15.4718 15.4718 15.5778 15.5778
15.9323 15.9323 16.0752 16.0752 16.3668 16.3668 16.4743 16.4743
16.9047 16.9047 17.0214 17.0214 17.0705 17.0705 17.1511 17.1511
17.2054 17.2054 17.2631 17.2631 17.3652 17.3652 17.5355 17.5355
17.7720 17.7720 17.8348 17.8348 17.9115 17.9115 17.9992 17.9992
18.1095 18.1095 18.2113 18.2113 18.2868 18.2868 18.4233 18.4233
18.6674 18.6674 18.8442 18.8442 18.9910 18.9910 19.1221 19.1221
19.3944 19.3944 19.5038 19.5038 20.0233 20.0233 20.1890 20.1890
20.4306 20.4306 20.6884 20.6884 20.9311 20.9311 21.1893 21.1893
21.3470 21.3470 21.6797 21.6797 21.9898 21.9898 22.2674 22.2674
22.3888 22.3888 22.5196 22.5196 22.6336 22.6336 22.8783 22.8783
23.0027 23.0027 23.2124 23.2124 23.3569 23.3569 23.5324 23.5324
23.6635 23.6635
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0052 0.0052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3333 0.5774-0.0000 ( 9228 PWs) bands (ev):
-59.3269 -59.3269 -59.2963 -59.2963 -59.2963 -59.2963 -59.2958 -59.2958
-59.2406 -59.2406 -59.2406 -59.2406 -59.2060 -59.2060 -59.1743 -59.1743
-41.1015 -41.1015 -41.1015 -41.1015 -41.0929 -41.0929 -41.0929 -41.0929
-29.3101 -29.3101 -29.3101 -29.3101 -29.3071 -29.3071 -29.1865 -29.1865
-29.1829 -29.1829 -29.1806 -29.1806 -29.1567 -29.1567 -29.0279 -29.0279
-18.8320 -18.8320 -18.7863 -18.7863 -18.6301 -18.6301 -18.5670 -18.5670
-18.4964 -18.4964 -18.4235 -18.4235 -18.3459 -18.3459 -18.3064 -18.3064
-18.2229 -18.2229 -18.2096 -18.2096 -18.2048 -18.2048 -18.1509 -18.1509
-18.0797 -18.0797 -17.9562 -17.9562 -17.8787 -17.8787 -17.7786 -17.7786
-15.4303 -15.4303 -15.4269 -15.4269 -15.4065 -15.4065 -15.4015 -15.4015
-7.8744 -7.8744 -7.8086 -7.8086 -7.7810 -7.7810 -7.7153 -7.7153
-7.7021 -7.7021 -7.6352 -7.6352 -7.6131 -7.6131 -7.5468 -7.5468
13.6787 13.6787 14.6591 14.6591 14.7248 14.7248 14.8464 14.8464
15.3397 15.3397 15.3728 15.3728 15.4503 15.4503 15.5946 15.5946
15.6008 15.6008 15.8479 15.8479 16.8077 16.8077 16.8262 16.8262
17.0408 17.0408 17.0453 17.0453 17.1428 17.1428 17.1637 17.1637
17.1693 17.1693 17.2407 17.2407 17.4019 17.4019 17.4911 17.4911
17.5209 17.5209 17.6582 17.6582 17.8173 17.8173 17.8819 17.8819
18.1006 18.1006 18.2442 18.2442 18.2642 18.2642 18.4446 18.4446
18.4786 18.4786 18.7286 18.7286 18.7688 18.7688 18.9864 18.9864
19.0794 19.0794 19.0926 19.0926 19.9912 19.9912 20.1938 20.1938
20.4354 20.4354 20.4465 20.4465 20.4978 20.4978 21.1906 21.1906
21.7052 21.7052 21.8479 21.8479 22.4029 22.4029 22.5446 22.5446
22.5673 22.5673 22.6189 22.6189 22.7543 22.7543 22.9419 22.9419
22.9694 22.9694 23.1512 23.1512 23.3297 23.3297 23.5757 23.5757
23.8494 23.8495
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 0.0000 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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3333 0.5774 0.2034 ( 9201 PWs) bands (ev):
-59.3205 -59.3205 -59.3053 -59.3053 -59.2963 -59.2963 -59.2963 -59.2963
-59.2405 -59.2405 -59.2405 -59.2405 -59.1963 -59.1963 -59.1809 -59.1809
-41.1016 -41.1016 -41.1015 -41.1015 -41.0929 -41.0929 -41.0929 -41.0929
-29.3105 -29.3105 -29.3070 -29.3070 -29.2913 -29.2913 -29.2411 -29.2411
-29.1859 -29.1859 -29.1806 -29.1806 -29.0983 -29.0983 -29.0469 -29.0469
-18.8199 -18.8199 -18.7948 -18.7948 -18.5945 -18.5945 -18.5497 -18.5497
-18.5119 -18.5119 -18.4896 -18.4896 -18.3884 -18.3884 -18.2797 -18.2797
-18.2196 -18.2196 -18.2109 -18.2109 -18.2000 -18.2000 -18.1545 -18.1545
-18.0204 -18.0204 -17.9152 -17.9152 -17.9035 -17.9035 -17.8158 -17.8158
-15.4305 -15.4305 -15.4267 -15.4267 -15.4062 -15.4062 -15.4017 -15.4017
-7.8751 -7.8751 -7.8054 -7.8054 -7.7792 -7.7792 -7.7131 -7.7131
-7.7038 -7.7038 -7.6371 -7.6371 -7.6188 -7.6188 -7.5440 -7.5440
13.8497 13.8497 14.3297 14.3297 14.7824 14.7824 14.8405 14.8405
15.2336 15.2336 15.2753 15.2753 15.5915 15.5915 15.6005 15.6005
16.0139 16.0139 16.1408 16.1408 16.5939 16.5939 16.8598 16.8598
16.8668 16.8668 16.9484 16.9484 17.0230 17.0230 17.0663 17.0663
17.2868 17.2868 17.3022 17.3022 17.3888 17.3888 17.3912 17.3912
17.4202 17.4202 17.4627 17.4627 17.5199 17.5199 17.6116 17.6116
17.9762 17.9762 18.0106 18.0106 18.4932 18.4932 18.5681 18.5681
18.7571 18.7571 18.8659 18.8659 19.1948 19.1948 19.2229 19.2229
19.3850 19.3850 19.4552 19.4552 19.8151 19.8151 19.9294 19.9294
20.1106 20.1106 20.6054 20.6054 20.6137 20.6137 20.9926 20.9926
21.5886 21.5886 21.6643 21.6643 22.2555 22.2555 22.3094 22.3094
22.7047 22.7047 22.7652 22.7652 22.8656 22.8656 22.8859 22.8859
23.1632 23.1632 23.2576 23.2576 23.4921 23.4921 23.6402 23.6402
23.8003 23.8003
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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.6978 0.6978 0.5568 0.5568 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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
the Fermi energy is 20.6168 ev
! total energy = -1928.56402341 Ry
Harris-Foulkes estimate = -1928.56402341 Ry
estimated scf accuracy < 6.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -316.25498825 Ry
hartree contribution = 249.17243917 Ry
xc contribution = -484.99994833 Ry
ewald contribution = -1376.48099612 Ry
smearing contrib. (-TS) = -0.00052988 Ry
convergence has been achieved in 11 iterations
Writing output data file HfRe2.save
init_run : 4.51s CPU 4.66s WALL ( 1 calls)
electrons : 161.79s CPU 163.44s WALL ( 1 calls)
Called by init_run:
wfcinit : 4.18s CPU 4.26s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 141.24s CPU 142.60s WALL ( 12 calls)
sum_band : 18.82s CPU 19.07s WALL ( 12 calls)
v_of_rho : 0.08s CPU 0.07s WALL ( 12 calls)
v_h : 0.01s CPU 0.01s WALL ( 12 calls)
v_xc : 0.07s CPU 0.06s WALL ( 12 calls)
newd : 1.67s CPU 1.71s WALL ( 12 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.14s CPU 0.15s WALL ( 350 calls)
cegterg : 138.31s CPU 139.58s WALL ( 168 calls)
Called by sum_band:
sum_band:bec : 2.68s CPU 2.68s WALL ( 168 calls)
addusdens : 0.55s CPU 0.55s WALL ( 12 calls)
Called by *egterg:
h_psi : 79.35s CPU 80.54s WALL ( 718 calls)
s_psi : 11.24s CPU 11.28s WALL ( 718 calls)
g_psi : 0.11s CPU 0.09s WALL ( 536 calls)
cdiaghg : 37.50s CPU 37.72s WALL ( 690 calls)
cegterg:over : 5.71s CPU 5.69s WALL ( 536 calls)
cegterg:upda : 3.42s CPU 3.37s WALL ( 536 calls)
cegterg:last : 1.66s CPU 1.62s WALL ( 168 calls)
cdiaghg:chol : 1.94s CPU 1.99s WALL ( 690 calls)
cdiaghg:inve : 1.57s CPU 1.56s WALL ( 690 calls)
cdiaghg:para : 3.05s CPU 3.11s WALL ( 1380 calls)
Called by h_psi:
h_psi:vloc : 63.16s CPU 64.35s WALL ( 718 calls)
h_psi:vnl : 16.08s CPU 16.05s WALL ( 718 calls)
add_vuspsi : 8.75s CPU 8.74s WALL ( 718 calls)
General routines
calbec : 10.14s CPU 10.14s WALL ( 886 calls)
fft : 0.20s CPU 0.17s WALL ( 366 calls)
ffts : 0.04s CPU 0.04s WALL ( 96 calls)
fftw : 72.66s CPU 73.93s WALL ( 414800 calls)
interpolate : 0.08s CPU 0.08s WALL ( 96 calls)
Parallel routines
fft_scatter : 43.86s CPU 45.13s WALL ( 415262 calls)
PWSCF : 2m53.72s CPU 2m58.52s WALL
This run was terminated on: 23:21:20 31Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=