Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:32:19
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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized
file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 40 40 11 1007 1007 158
Max 42 42 12 1011 1011 162
Sum 1453 1453 421 36325 36325 5769
bravais-lattice index = 14
lattice parameter (alat) = 8.1083 a.u.
unit-cell volume = 376.9409 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 48.00
number of Kohn-Sham states= 58
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 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)= 8.108293 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 -0.408248 )
b(2) = ( 0.000000 1.154701 -0.408248 )
b(3) = ( 0.000000 0.000000 1.224745 )
PseudoPot. # 1 for Mn read from file:
/users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF
MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc
Pseudo is Norm-conserving, Zval = 15.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1464 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
PseudoPot. # 2 for Ni read from file:
/users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1195 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. # 3 for In read from file:
/users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1241 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
Mn 15.00 54.93800 Mn( 1.00)
Ni 10.00 58.69340 Ni( 1.00)
In 13.00 114.81800 In( 1.00)
12 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [1,0,0]
cryst. s( 2) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 )
( 0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inversion
cryst. s( 7) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 1 -1 0 )
( 1 0 0 )
( 1 0 -1 )
cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -1 )
cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_3d (-3m)
there are 12 classes and 6 irreducible representations
the character table:
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00
G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00
G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00
G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C3 3 4
120 deg rotation - cryst. axis [0,0,1]
-2C3 -3 -4
120 deg rotation - cryst. axis [0,0,1] E
3C2' 2 5 -6
180 deg rotation - cart. axis [1,0,0]
3C2' 6 -5 -2
180 deg rotation - cryst. axis [1,1,0]
i 7
inversion
-i -7
inversion E
2S6 9 10
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -9 -10
inv. 120 deg rotation - cryst. axis [0,0,1] E
3s_v 8 11 -12
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 12 -11 -8
inv. 180 deg rotation - cryst. axis [1,1,0]
Cartesian axes
number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155
k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309
k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309
k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309
k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927
k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927
k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927
k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927
k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927
k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927
k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927
k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927
k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927
k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927
k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927
k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927
k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927
k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927
k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927
k( 20) = ( 0.0000000 0.4948717 0.0000000), wk = 0.0174927
k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927
k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927
k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927
k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927
k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927
k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854
k( 27) = ( 0.1428571 0.2474358 0.0000000), wk = 0.0174927
k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854
k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854
k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854
k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854
k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854
k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854
k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854
k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854
k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854
k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854
k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854
k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854
k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927
k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854
k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854
k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927
k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155
k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309
k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309
k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309
k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927
k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927
k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927
k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927
k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927
k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927
k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927
k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927
k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927
k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927
k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927
k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927
k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927
k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927
k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927
k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927
k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927
k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927
k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927
k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927
k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927
k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854
k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927
k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854
k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854
k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854
k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854
k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854
k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854
k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854
k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854
k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854
k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854
k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854
k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854
k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927
k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854
k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854
k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927
k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854
Dense grid: 36325 G-vectors FFT dimensions: ( 48, 48, 48)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.23 Mb ( 264, 58)
NL pseudopotentials 0.27 Mb ( 132, 136)
Each V/rho on FFT grid 0.07 Mb ( 4608)
Each G-vector array 0.01 Mb ( 1008)
G-vector shells 0.00 Mb ( 303)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.93 Mb ( 264, 232)
Each subspace H/S matrix 0.05 Mb ( 58, 58)
Each <psi_i|beta_j> matrix 0.24 Mb ( 136, 2, 58)
Arrays for rho mixing 0.56 Mb ( 4608, 8)
Initial potential from superposition of free atoms
starting charge 47.99605, renormalised to 48.00000
Starting wfc are 74 randomized atomic wfcs
total cpu time spent up to now is 4.4 secs
per-process dynamical memory: 38.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.8
total cpu time spent up to now is 10.2 secs
total energy = -542.50954430 Ry
Harris-Foulkes estimate = -546.47316560 Ry
estimated scf accuracy < 4.55400220 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.49E-03, avg # of iterations = 3.8
total cpu time spent up to now is 18.4 secs
total energy = -540.31455465 Ry
Harris-Foulkes estimate = -563.24784181 Ry
estimated scf accuracy < 109.04627955 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.49E-03, avg # of iterations = 3.7
total cpu time spent up to now is 25.9 secs
total energy = -545.84958983 Ry
Harris-Foulkes estimate = -547.01037940 Ry
estimated scf accuracy < 11.82545940 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.49E-03, avg # of iterations = 1.0
total cpu time spent up to now is 30.4 secs
total energy = -545.99474840 Ry
Harris-Foulkes estimate = -546.14579345 Ry
estimated scf accuracy < 2.53295938 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.28E-03, avg # of iterations = 1.0
total cpu time spent up to now is 34.9 secs
total energy = -546.07267329 Ry
Harris-Foulkes estimate = -546.06699142 Ry
estimated scf accuracy < 0.05734691 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.19E-04, avg # of iterations = 3.4
total cpu time spent up to now is 41.1 secs
total energy = -546.01853968 Ry
Harris-Foulkes estimate = -546.12095066 Ry
estimated scf accuracy < 1.80849829 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.19E-04, avg # of iterations = 2.1
total cpu time spent up to now is 46.1 secs
total energy = -546.06935281 Ry
Harris-Foulkes estimate = -546.06984619 Ry
estimated scf accuracy < 0.00176959 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.69E-06, avg # of iterations = 4.1
total cpu time spent up to now is 53.1 secs
total energy = -546.06877039 Ry
Harris-Foulkes estimate = -546.07043649 Ry
estimated scf accuracy < 0.01285424 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.69E-06, avg # of iterations = 2.3
total cpu time spent up to now is 58.4 secs
total energy = -546.06990474 Ry
Harris-Foulkes estimate = -546.07024540 Ry
estimated scf accuracy < 0.00683513 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.69E-06, avg # of iterations = 1.0
total cpu time spent up to now is 62.9 secs
total energy = -546.06979343 Ry
Harris-Foulkes estimate = -546.06998836 Ry
estimated scf accuracy < 0.00159166 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.32E-06, avg # of iterations = 1.1
total cpu time spent up to now is 67.4 secs
total energy = -546.06991260 Ry
Harris-Foulkes estimate = -546.06993397 Ry
estimated scf accuracy < 0.00032921 Ry
iteration # 12 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.86E-07, avg # of iterations = 1.2
total cpu time spent up to now is 71.9 secs
total energy = -546.06992189 Ry
Harris-Foulkes estimate = -546.06992301 Ry
estimated scf accuracy < 0.00002442 Ry
iteration # 13 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.09E-08, avg # of iterations = 2.0
total cpu time spent up to now is 76.8 secs
total energy = -546.06992298 Ry
Harris-Foulkes estimate = -546.06992341 Ry
estimated scf accuracy < 0.00000660 Ry
iteration # 14 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.38E-08, avg # of iterations = 2.3
total cpu time spent up to now is 81.8 secs
total energy = -546.06992329 Ry
Harris-Foulkes estimate = -546.06992333 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 15 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.76E-10, avg # of iterations = 3.3
total cpu time spent up to now is 87.6 secs
total energy = -546.06992335 Ry
Harris-Foulkes estimate = -546.06992337 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 16 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.70E-10, avg # of iterations = 1.0
total cpu time spent up to now is 92.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4573 PWs) bands (ev):
-64.5008 -64.5008 -34.2621 -34.2621 -33.0569 -33.0569 -33.0569 -33.0569
-0.5626 -0.5626 -0.5626 -0.5626 0.2430 0.2430 0.2932 0.2932
0.2932 0.2932 4.5516 4.5516 11.2187 11.2187 11.2307 11.2307
11.2307 11.2307 11.4489 11.4489 11.4489 11.4489 12.3121 12.3121
12.3121 12.3121 12.3817 12.3817 13.4148 13.4148 13.4148 13.4148
13.5238 13.5238 13.5238 13.5238 13.6264 13.6264 14.2206 14.2206
14.2206 14.2206 18.7868 18.7868 19.2379 19.2379 19.2379 19.2379
20.2185 20.2186
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 0.0004 0.0004
0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.1750 ( 4576 PWs) bands (ev):
-64.5009 -64.5009 -34.2622 -34.2622 -33.0570 -33.0570 -33.0569 -33.0569
-0.5604 -0.5604 -0.5582 -0.5582 0.2471 0.2471 0.2933 0.2933
0.3009 0.3009 4.8164 4.8164 11.0355 11.0355 11.1448 11.1448
11.1556 11.1556 11.6118 11.6118 11.6195 11.6195 12.2637 12.2637
12.2919 12.2919 12.3394 12.3394 13.1471 13.1471 13.2097 13.2097
13.2309 13.2309 13.6869 13.6869 13.7242 13.7242 14.1816 14.1816
14.1873 14.1873 17.1354 17.1354 18.6053 18.6053 18.7957 18.7957
19.1909 19.1909
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 0.0065 0.0065
0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.3499 ( 4567 PWs) bands (ev):
-64.5000 -64.5000 -34.2623 -34.2623 -33.0574 -33.0574 -33.0569 -33.0569
-0.5555 -0.5555 -0.5489 -0.5489 0.2562 0.2562 0.2936 0.2936
0.3186 0.3186 5.5919 5.5919 10.2273 10.2273 11.1109 11.1109
11.1222 11.1222 11.8325 11.8325 11.8350 11.8350 12.0499 12.0499
12.1821 12.1821 12.2602 12.2602 12.7108 12.7108 12.9423 12.9423
12.9541 12.9541 13.7895 13.7895 13.8102 13.8102 14.1497 14.1497
14.1577 14.1577 15.4767 15.4767 18.3005 18.3005 18.4150 18.4150
18.6507 18.6507
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 0.0637 0.0637
0.0366 0.0366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.5249 ( 4536 PWs) bands (ev):
-64.4968 -64.4968 -34.2624 -34.2624 -33.0575 -33.0575 -33.0570 -33.0570
-0.5518 -0.5518 -0.5418 -0.5418 0.2630 0.2630 0.2943 0.2943
0.3330 0.3330 6.7481 6.7481 8.7667 8.7667 11.1328 11.1328
11.1405 11.1405 11.8361 11.8361 11.9336 11.9336 11.9481 11.9481
12.1752 12.1752 12.3078 12.3078 12.6131 12.6131 12.7575 12.7575
12.7983 12.7983 13.7772 13.7772 13.8060 13.8060 14.1989 14.1989
14.2112 14.2112 14.5658 14.5658 18.3261 18.3261 18.4262 18.4262
18.4277 18.4277
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 0.0018 0.0018
0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1650-0.0583 ( 4576 PWs) bands (ev):
-64.5009 -64.5009 -34.2622 -34.2622 -33.0570 -33.0570 -33.0569 -33.0569
-0.5604 -0.5604 -0.5582 -0.5582 0.2471 0.2471 0.2933 0.2933
0.3009 0.3009 4.8164 4.8164 11.0355 11.0355 11.1448 11.1448
11.1556 11.1556 11.6118 11.6118 11.6195 11.6195 12.2637 12.2637
12.2919 12.2919 12.3394 12.3394 13.1471 13.1471 13.2097 13.2097
13.2309 13.2309 13.6869 13.6869 13.7242 13.7242 14.1816 14.1816
14.1873 14.1873 17.1354 17.1354 18.6053 18.6053 18.7957 18.7957
19.1909 19.1909
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 0.0065 0.0065
0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1650 0.1166 ( 4553 PWs) bands (ev):
-64.4985 -64.4985 -34.2622 -34.2622 -33.0569 -33.0569 -33.0569 -33.0569
-0.5611 -0.5611 -0.5558 -0.5558 0.2478 0.2478 0.2975 0.2975
0.2992 0.2992 4.9039 4.9039 10.7667 10.7667 11.3312 11.3312
11.3394 11.3394 11.5272 11.5272 11.6475 11.6475 12.1250 12.1250
12.3515 12.3515 12.4012 12.4012 13.0924 13.0924 13.2843 13.2843
13.3575 13.3575 13.4097 13.4097 13.7531 13.7531 14.1344 14.1344
14.1971 14.1971 17.5628 17.5628 17.6863 17.6863 17.7665 17.7665
19.0864 19.0864
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 0.1739 0.1739
0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1650 0.2916 ( 4562 PWs) bands (ev):
-64.4995 -64.4995 -34.2623 -34.2623 -33.0573 -33.0573 -33.0570 -33.0570
-0.5576 -0.5576 -0.5488 -0.5488 0.2541 0.2541 0.2972 0.2972
0.3128 0.3128 5.5062 5.5062 10.3656 10.3656 11.2060 11.2060
11.3506 11.3506 11.7179 11.7179 11.8157 11.8157 11.9027 11.9027
12.3117 12.3117 12.3908 12.3908 12.7834 12.7834 12.9781 12.9781
13.0278 13.0278 13.5476 13.5476 13.8852 13.8852 14.0743 14.0743
14.1296 14.1296 15.9079 15.9079 16.8993 16.8993 17.1700 17.1700
18.7073 18.7073
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 0.9456 0.9456
0.2304 0.2304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1650 0.4666 ( 4566 PWs) bands (ev):
-64.5000 -64.5000 -34.2625 -34.2625 -33.0576 -33.0576 -33.0571 -33.0571
-0.5524 -0.5524 -0.5429 -0.5429 0.2620 0.2620 0.2969 0.2969
0.3265 0.3265 6.5442 6.5442 9.3775 9.3775 10.8913 10.8913
11.3228 11.3228 11.7334 11.7334 11.8608 11.8608 12.0091 12.0091
12.2044 12.2044 12.3910 12.3910 12.5835 12.5835 12.7195 12.7195
12.9111 12.9111 13.6847 13.6847 13.8563 13.8563 14.1152 14.1152
14.1457 14.1457 14.7190 14.7190 16.5537 16.5537 16.6442 16.6442
18.4017 18.4017
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 0.4630 0.4630
0.0837 0.0837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1650-0.5832 ( 4546 PWs) bands (ev):
-64.4979 -64.4979 -34.2625 -34.2625 -33.0576 -33.0576 -33.0571 -33.0571
-0.5501 -0.5501 -0.5414 -0.5414 0.2654 0.2654 0.2965 0.2965
0.3303 0.3303 7.2225 7.2225 8.6256 8.6256 10.8704 10.8704
11.2216 11.2216 11.6848 11.6848 11.9049 11.9049 12.0079 12.0079
12.2545 12.2545 12.3832 12.3832 12.5665 12.5665 12.6988 12.6988
12.8301 12.8301 13.7355 13.7355 13.8068 13.8068 14.1386 14.1386
14.2137 14.2137 14.4107 14.4107 16.2148 16.2148 16.9444 16.9444
18.3646 18.3646
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 0.1333 0.1333
0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1650-0.4082 ( 4564 PWs) bands (ev):
-64.4997 -64.4997 -34.2624 -34.2624 -33.0575 -33.0575 -33.0571 -33.0571
-0.5528 -0.5528 -0.5451 -0.5451 0.2611 0.2611 0.2961 0.2961
0.3225 0.3225 6.1631 6.1631 9.8408 9.8408 11.0328 11.0328
11.0890 11.0890 11.6839 11.6839 11.9475 11.9475 12.0061 12.0061
12.1060 12.1060 12.4064 12.4064 12.6256 12.6256 12.8203 12.8203
12.8760 12.8760 13.5974 13.5974 13.9446 13.9446 14.1106 14.1106
14.1683 14.1683 15.0729 15.0729 16.2326 16.2326 17.7558 17.7558
18.5768 18.5768
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 0.5473 0.5473
0.0171 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1650-0.2333 ( 4573 PWs) bands (ev):
-64.5006 -64.5006 -34.2623 -34.2623 -33.0572 -33.0572 -33.0570 -33.0570
-0.5577 -0.5577 -0.5523 -0.5523 0.2527 0.2527 0.2950 0.2950
0.3095 0.3095 5.2512 5.2512 10.6638 10.6638 11.0415 11.0415
11.3498 11.3498 11.6061 11.6061 11.8347 11.8347 12.1081 12.1081
12.1424 12.1424 12.3934 12.3934 12.8799 12.8799 13.0408 13.0408
13.0730 13.0730 13.4966 13.4966 13.9748 13.9748 14.1163 14.1163
14.1333 14.1333 16.4774 16.4774 16.6672 16.6672 18.7474 18.7474
19.1222 19.1222
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 0.4421 0.4421
0.1852 0.1852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299-0.1166 ( 4567 PWs) bands (ev):
-64.5000 -64.5000 -34.2623 -34.2623 -33.0574 -33.0574 -33.0569 -33.0569
-0.5555 -0.5555 -0.5489 -0.5489 0.2562 0.2562 0.2936 0.2936
0.3186 0.3186 5.5919 5.5919 10.2273 10.2273 11.1109 11.1109
11.1222 11.1222 11.8325 11.8325 11.8350 11.8350 12.0499 12.0499
12.1821 12.1821 12.2602 12.2602 12.7108 12.7108 12.9423 12.9423
12.9541 12.9541 13.7895 13.7895 13.8102 13.8102 14.1497 14.1497
14.1577 14.1577 15.4767 15.4767 18.3005 18.3005 18.4150 18.4150
18.6507 18.6507
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 0.0637 0.0637
0.0366 0.0366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299 0.0583 ( 4562 PWs) bands (ev):
-64.4995 -64.4995 -34.2623 -34.2623 -33.0573 -33.0573 -33.0570 -33.0570
-0.5576 -0.5576 -0.5488 -0.5488 0.2541 0.2541 0.2972 0.2972
0.3128 0.3128 5.5062 5.5062 10.3656 10.3656 11.2060 11.2060
11.3506 11.3506 11.7179 11.7179 11.8157 11.8157 11.9027 11.9027
12.3117 12.3117 12.3908 12.3908 12.7834 12.7834 12.9781 12.9781
13.0278 13.0278 13.5476 13.5476 13.8852 13.8852 14.0743 14.0743
14.1296 14.1296 15.9079 15.9079 16.8993 16.8993 17.1700 17.1700
18.7073 18.7073
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 0.9456 0.9456
0.2304 0.2304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299 0.2333 ( 4568 PWs) bands (ev):
-64.5001 -64.5001 -34.2624 -34.2624 -33.0574 -33.0574 -33.0571 -33.0571
-0.5588 -0.5588 -0.5445 -0.5445 0.2541 0.2541 0.3002 0.3002
0.3175 0.3175 5.9190 5.9190 10.0242 10.0242 11.5542 11.5542
11.6268 11.6268 11.6552 11.6552 11.7020 11.7020 11.7351 11.7351
12.4843 12.4843 12.5413 12.5413 12.8042 12.8042 12.8757 12.8757
12.9849 12.9849 13.3981 13.3981 13.7619 13.7619 13.9245 13.9245
14.0725 14.0725 15.7779 15.7779 15.8431 15.8431 15.8928 15.8928
18.1908 18.1908
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
0.9519 0.9519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299 0.4082 ( 4548 PWs) bands (ev):
-64.4979 -64.4979 -34.2625 -34.2625 -33.0575 -33.0575 -33.0571 -33.0571
-0.5557 -0.5557 -0.5414 -0.5414 0.2584 0.2584 0.2995 0.2995
0.3263 0.3263 6.7639 6.7639 9.6140 9.6140 10.9499 10.9499
11.5204 11.5204 11.7064 11.7064 11.8564 11.8564 11.9965 11.9965
12.3951 12.3951 12.5142 12.5142 12.5861 12.5861 12.6343 12.6343
13.0117 13.0117 13.5401 13.5401 13.8068 13.8068 13.9279 13.9279
13.9980 13.9980 14.7989 14.7989 15.1033 15.1033 15.3210 15.3210
18.2300 18.2300
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
0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299-0.6415 ( 4540 PWs) bands (ev):
-64.4971 -64.4971 -34.2625 -34.2625 -33.0576 -33.0576 -33.0572 -33.0572
-0.5502 -0.5502 -0.5413 -0.5413 0.2646 0.2646 0.3006 0.3006
0.3262 0.3262 7.6213 7.6213 9.1830 9.1830 10.2118 10.2118
11.4041 11.4041 11.5657 11.5657 11.8668 11.8668 12.1883 12.1883
12.2827 12.2827 12.4274 12.4274 12.5035 12.5035 12.6837 12.6837
12.9011 12.9011 13.6897 13.6897 13.7436 13.7436 13.9757 13.9757
14.2366 14.2366 14.3608 14.3608 14.8082 14.8082 15.3977 15.3977
18.2330 18.2330
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
0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299-0.4666 ( 4532 PWs) bands (ev):
-64.4963 -64.4963 -34.2625 -34.2625 -33.0575 -33.0575 -33.0571 -33.0571
-0.5488 -0.5488 -0.5429 -0.5429 0.2663 0.2663 0.3001 0.3001
0.3229 0.3229 7.0907 7.0907 9.6475 9.6475 10.1860 10.1860
11.2719 11.2719 11.4992 11.4992 11.8932 11.8932 12.1792 12.1792
12.2719 12.2719 12.3384 12.3384 12.5939 12.5939 12.7433 12.7433
12.8066 12.8066 13.6078 13.6078 13.8604 13.8604 14.0573 14.0573
14.2675 14.2675 14.7377 14.7377 14.8803 14.8803 16.3439 16.3439
18.3238 18.3238
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 0.9838 0.9838
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299-0.2916 ( 4564 PWs) bands (ev):
-64.4997 -64.4997 -34.2624 -34.2624 -33.0575 -33.0575 -33.0571 -33.0571
-0.5528 -0.5528 -0.5451 -0.5451 0.2611 0.2611 0.2961 0.2961
0.3225 0.3225 6.1631 6.1631 9.8408 9.8408 11.0328 11.0328
11.0890 11.0890 11.6839 11.6839 11.9475 11.9475 12.0061 12.0061
12.1060 12.1060 12.4064 12.4064 12.6256 12.6256 12.8203 12.8203
12.8760 12.8760 13.5974 13.5974 13.9446 13.9446 14.1106 14.1106
14.1683 14.1683 15.0729 15.0729 16.2326 16.2326 17.7558 17.7558
18.5768 18.5768
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 0.5473 0.5473
0.0171 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949-0.1750 ( 4536 PWs) bands (ev):
-64.4968 -64.4968 -34.2624 -34.2624 -33.0575 -33.0575 -33.0570 -33.0570
-0.5518 -0.5518 -0.5418 -0.5418 0.2630 0.2630 0.2943 0.2943
0.3330 0.3330 6.7481 6.7481 8.7667 8.7667 11.1328 11.1328
11.1405 11.1405 11.8361 11.8361 11.9336 11.9336 11.9481 11.9481
12.1752 12.1752 12.3078 12.3078 12.6131 12.6131 12.7575 12.7575
12.7983 12.7983 13.7772 13.7772 13.8060 13.8060 14.1989 14.1989
14.2112 14.2112 14.5658 14.5658 18.3261 18.3261 18.4262 18.4262
18.4277 18.4277
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 0.0018 0.0018
0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949 0.0000 ( 4566 PWs) bands (ev):
-64.5000 -64.5000 -34.2625 -34.2625 -33.0576 -33.0576 -33.0571 -33.0571
-0.5524 -0.5524 -0.5429 -0.5429 0.2620 0.2620 0.2969 0.2969
0.3265 0.3265 6.5442 6.5442 9.3775 9.3775 10.8913 10.8913
11.3228 11.3228 11.7334 11.7334 11.8608 11.8608 12.0091 12.0091
12.2044 12.2044 12.3910 12.3910 12.5835 12.5835 12.7195 12.7195
12.9111 12.9111 13.6847 13.6847 13.8563 13.8563 14.1152 14.1152
14.1457 14.1457 14.7190 14.7190 16.5537 16.5537 16.6442 16.6442
18.4017 18.4017
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 0.4630 0.4630
0.0837 0.0837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949 0.1750 ( 4548 PWs) bands (ev):
-64.4979 -64.4979 -34.2625 -34.2625 -33.0575 -33.0575 -33.0571 -33.0571
-0.5557 -0.5557 -0.5414 -0.5414 0.2584 0.2584 0.2995 0.2995
0.3263 0.3263 6.7639 6.7639 9.6140 9.6140 10.9499 10.9499
11.5204 11.5204 11.7064 11.7064 11.8564 11.8564 11.9965 11.9965
12.3951 12.3951 12.5142 12.5142 12.5861 12.5861 12.6343 12.6343
13.0117 13.0117 13.5401 13.5401 13.8068 13.8068 13.9279 13.9279
13.9980 13.9980 14.7989 14.7989 15.1033 15.1033 15.3210 15.3210
18.2300 18.2300
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
0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949 0.3499 ( 4544 PWs) bands (ev):
-64.4973 -64.4973 -34.2625 -34.2625 -33.0576 -33.0576 -33.0572 -33.0572
-0.5581 -0.5581 -0.5397 -0.5397 0.2564 0.2564 0.2965 0.2965
0.3349 0.3349 7.3510 7.3510 9.1897 9.1897 11.1528 11.1528
11.2926 11.2926 11.9281 11.9281 12.0008 12.0008 12.0040 12.0040
12.3635 12.3635 12.4631 12.4631 12.8195 12.8195 12.8980 12.8980
13.0094 13.0094 13.3899 13.3899 13.6733 13.6733 13.7158 13.7158
13.8157 13.8157 14.5587 14.5587 14.6008 14.6008 14.6126 14.6126
17.9250 17.9250
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949-0.6999 ( 4550 PWs) bands (ev):
-64.4979 -64.4979 -34.2626 -34.2626 -33.0577 -33.0577 -33.0572 -33.0572
-0.5552 -0.5552 -0.5399 -0.5399 0.2595 0.2595 0.2974 0.2974
0.3336 0.3336 7.8341 7.8341 9.0353 9.0353 10.6517 10.6517
11.1947 11.1947 11.8984 11.8984 12.0513 12.0513 12.1434 12.1434
12.2249 12.2249 12.4016 12.4016 12.6776 12.6776 12.7199 12.7199
12.9783 12.9783 13.5602 13.5602 13.7284 13.7284 13.7750 13.7750
14.1463 14.1463 14.3516 14.3516 14.3616 14.3616 14.4778 14.4778
18.1417 18.1417
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
0.0804 0.0804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949-0.5249 ( 4540 PWs) bands (ev):
-64.4971 -64.4971 -34.2625 -34.2625 -33.0576 -33.0576 -33.0572 -33.0572
-0.5502 -0.5502 -0.5413 -0.5413 0.2646 0.2646 0.3006 0.3006
0.3262 0.3262 7.6213 7.6213 9.1830 9.1830 10.2118 10.2118
11.4041 11.4041 11.5657 11.5657 11.8668 11.8668 12.1883 12.1883
12.2827 12.2827 12.4274 12.4274 12.5035 12.5035 12.6837 12.6837
12.9011 12.9011 13.6897 13.6897 13.7436 13.7436 13.9757 13.9757
14.2366 14.2366 14.3608 14.3608 14.8082 14.8082 15.3977 15.3977
18.2330 18.2330
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
0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949-0.3499 ( 4546 PWs) bands (ev):
-64.4979 -64.4979 -34.2625 -34.2625 -33.0576 -33.0576 -33.0571 -33.0571
-0.5501 -0.5501 -0.5414 -0.5414 0.2654 0.2654 0.2965 0.2965
0.3303 0.3303 7.2225 7.2225 8.6256 8.6256 10.8704 10.8704
11.2216 11.2216 11.6848 11.6848 11.9049 11.9049 12.0079 12.0079
12.2545 12.2545 12.3832 12.3832 12.5665 12.5665 12.6988 12.6988
12.8301 12.8301 13.7355 13.7355 13.8068 13.8068 14.1386 14.1386
14.2137 14.2137 14.4107 14.4107 16.2148 16.2148 16.9444 16.9444
18.3646 18.3646
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 0.1333 0.1333
0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.2474-0.1750 ( 4562 PWs) bands (ev):
-64.4995 -64.4995 -34.2623 -34.2623 -33.0573 -33.0573 -33.0570 -33.0570
-0.5576 -0.5576 -0.5488 -0.5488 0.2541 0.2541 0.2972 0.2972
0.3128 0.3128 5.5062 5.5062 10.3656 10.3656 11.2060 11.2060
11.3506 11.3506 11.7179 11.7179 11.8157 11.8157 11.9027 11.9027
12.3117 12.3117 12.3908 12.3908 12.7834 12.7834 12.9781 12.9781
13.0278 13.0278 13.5476 13.5476 13.8852 13.8852 14.0743 14.0743
14.1296 14.1296 15.9079 15.9079 16.8993 16.8993 17.1700 17.1700
18.7073 18.7073
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 0.9456 0.9456
0.2304 0.2304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.2474 0.0000 ( 4573 PWs) bands (ev):
-64.5006 -64.5006 -34.2623 -34.2623 -33.0572 -33.0572 -33.0570 -33.0570
-0.5577 -0.5577 -0.5523 -0.5523 0.2527 0.2527 0.2950 0.2950
0.3095 0.3095 5.2512 5.2512 10.6638 10.6638 11.0415 11.0415
11.3498 11.3498 11.6061 11.6061 11.8347 11.8347 12.1081 12.1081
12.1424 12.1424 12.3934 12.3934 12.8799 12.8799 13.0408 13.0408
13.0730 13.0730 13.4966 13.4966 13.9748 13.9748 14.1163 14.1163
14.1333 14.1333 16.4774 16.4774 16.6672 16.6672 18.7474 18.7474
19.1222 19.1222
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 0.4421 0.4421
0.1853 0.1853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.2474 0.3499 ( 4552 PWs) bands (ev):
-64.4984 -64.4984 -34.2624 -34.2624 -33.0574 -33.0574 -33.0571 -33.0571
-0.5544 -0.5544 -0.5440 -0.5440 0.2592 0.2592 0.2997 0.2997
0.3200 0.3200 6.2404 6.2404 9.9713 9.9713 11.0197 11.0197
11.2595 11.2595 11.6481 11.6481 11.9388 11.9388 11.9811 11.9811
12.1623 12.1623 12.4811 12.4811 12.6539 12.6539 12.7616 12.7616
12.9350 12.9350 13.5174 13.5174 13.9558 13.9558 14.0362 14.0362
14.0853 14.0853 15.3763 15.3763 15.4773 15.4773 16.1695 16.1695
19.5097 19.5097
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 0.9965 0.9965
0.8855 0.8855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.2474-0.6999 ( 4544 PWs) bands (ev):
-64.4976 -64.4976 -34.2625 -34.2625 -33.0575 -33.0575 -33.0572 -33.0572
-0.5497 -0.5497 -0.5421 -0.5421 0.2645 0.2645 0.3014 0.3014
0.3242 0.3242 7.2598 7.2598 9.2723 9.2723 10.4643 10.4643
11.2984 11.2984 11.5684 11.5684 11.9778 11.9778 12.0143 12.0143
12.2311 12.2311 12.4606 12.4606 12.5653 12.5653 12.6682 12.6682
12.8895 12.8895 13.6518 13.6518 13.8190 13.8190 14.0972 14.0972
14.1638 14.1638 14.4623 14.4623 15.2332 15.2332 15.5036 15.5036
19.4508 19.4508
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 0.7639 0.7639
0.0236 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124-0.2333 ( 4566 PWs) bands (ev):
-64.5000 -64.5000 -34.2625 -34.2625 -33.0576 -33.0576 -33.0571 -33.0571
-0.5524 -0.5524 -0.5429 -0.5429 0.2620 0.2620 0.2969 0.2969
0.3265 0.3265 6.5442 6.5442 9.3775 9.3775 10.8913 10.8913
11.3228 11.3228 11.7334 11.7334 11.8608 11.8608 12.0091 12.0091
12.2044 12.2044 12.3910 12.3910 12.5835 12.5835 12.7195 12.7195
12.9111 12.9111 13.6847 13.6847 13.8563 13.8563 14.1152 14.1152
14.1457 14.1457 14.7190 14.7190 16.5537 16.5537 16.6442 16.6442
18.4017 18.4017
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 0.4630 0.4630
0.0837 0.0837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124-0.0583 ( 4564 PWs) bands (ev):
-64.4997 -64.4997 -34.2624 -34.2624 -33.0575 -33.0575 -33.0571 -33.0571
-0.5528 -0.5528 -0.5451 -0.5451 0.2611 0.2611 0.2961 0.2961
0.3225 0.3225 6.1631 6.1631 9.8408 9.8408 11.0328 11.0328
11.0890 11.0890 11.6839 11.6839 11.9475 11.9475 12.0061 12.0061
12.1060 12.1060 12.4064 12.4064 12.6256 12.6256 12.8203 12.8203
12.8760 12.8760 13.5974 13.5974 13.9446 13.9446 14.1106 14.1106
14.1683 14.1683 15.0729 15.0729 16.2326 16.2326 17.7558 17.7558
18.5768 18.5768
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 0.5474 0.5474
0.0171 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124 0.1166 ( 4552 PWs) bands (ev):
-64.4984 -64.4984 -34.2624 -34.2624 -33.0574 -33.0574 -33.0571 -33.0571
-0.5544 -0.5544 -0.5440 -0.5440 0.2592 0.2592 0.2997 0.2997
0.3200 0.3200 6.2404 6.2404 9.9713 9.9713 11.0197 11.0197
11.2595 11.2595 11.6481 11.6481 11.9388 11.9388 11.9811 11.9811
12.1623 12.1623 12.4811 12.4811 12.6539 12.6539 12.7616 12.7616
12.9350 12.9350 13.5174 13.5174 13.9558 13.9558 14.0362 14.0362
14.0853 14.0853 15.3763 15.3763 15.4773 15.4773 16.1695 16.1695
19.5097 19.5097
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 0.9965 0.9965
0.8855 0.8855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124 0.2916 ( 4548 PWs) bands (ev):
-64.4979 -64.4979 -34.2625 -34.2625 -33.0575 -33.0575 -33.0571 -33.0571
-0.5557 -0.5557 -0.5414 -0.5414 0.2584 0.2584 0.2995 0.2995
0.3263 0.3263 6.7639 6.7639 9.6140 9.6140 10.9499 10.9499
11.5204 11.5204 11.7064 11.7064 11.8564 11.8564 11.9965 11.9965
12.3951 12.3951 12.5142 12.5142 12.5861 12.5861 12.6343 12.6343
13.0117 13.0117 13.5401 13.5401 13.8068 13.8068 13.9279 13.9279
13.9980 13.9980 14.7989 14.7989 15.1033 15.1033 15.3210 15.3210
18.2300 18.2300
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
0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124-0.7582 ( 4549 PWs) bands (ev):
-64.4980 -64.4980 -34.2626 -34.2626 -33.0576 -33.0576 -33.0573 -33.0573
-0.5529 -0.5529 -0.5408 -0.5408 0.2608 0.2608 0.3009 0.3009
0.3281 0.3281 7.5518 7.5518 9.3501 9.3501 10.5809 10.5809
11.1305 11.1305 11.8192 11.8192 11.9458 11.9458 12.1106 12.1106
12.2604 12.2604 12.3960 12.3960 12.5354 12.5354 12.7529 12.7529
12.9593 12.9593 13.5965 13.5965 13.7854 13.7854 13.9649 13.9649
14.0205 14.0205 14.4211 14.4211 14.5631 14.5631 14.6430 14.6430
19.1246 19.1246
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
0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124-0.5832 ( 4557 PWs) bands (ev):
-64.4988 -64.4988 -34.2626 -34.2626 -33.0576 -33.0576 -33.0573 -33.0573
-0.5486 -0.5486 -0.5423 -0.5423 0.2638 0.2638 0.3057 0.3057
0.3223 0.3223 7.8530 7.8530 9.6258 9.6258 9.8057 9.8057
11.0736 11.0736 11.7176 11.7176 11.9225 11.9225 12.1118 12.1118
12.2129 12.2129 12.4120 12.4120 12.5536 12.5536 12.7345 12.7345
12.9026 12.9026 13.6684 13.6684 13.7305 13.7305 14.0175 14.0175
14.2478 14.2478 14.3535 14.3535 14.4592 14.4592 14.6567 14.6567
19.4664 19.4664
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 0.9991 0.9991
0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124-0.4082 ( 4544 PWs) bands (ev):
-64.4976 -64.4976 -34.2625 -34.2625 -33.0575 -33.0575 -33.0572 -33.0572
-0.5497 -0.5497 -0.5421 -0.5421 0.2645 0.2645 0.3014 0.3014
0.3242 0.3242 7.2598 7.2598 9.2723 9.2723 10.4643 10.4643
11.2984 11.2984 11.5684 11.5684 11.9778 11.9778 12.0143 12.0143
12.2311 12.2311 12.4606 12.4606 12.5653 12.5653 12.6682 12.6682
12.8895 12.8895 13.6518 13.6518 13.8190 13.8190 14.0972 14.0972
14.1638 14.1638 14.4623 14.4623 15.2332 15.2332 15.5036 15.5036
19.4508 19.4508
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 0.7639 0.7639
0.0236 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429-0.5774 0.1166 ( 4546 PWs) bands (ev):
-64.4979 -64.4979 -34.2625 -34.2625 -33.0576 -33.0576 -33.0571 -33.0571
-0.5501 -0.5501 -0.5414 -0.5414 0.2654 0.2654 0.2965 0.2965
0.3303 0.3303 7.2225 7.2225 8.6256 8.6256 10.8704 10.8704
11.2216 11.2216 11.6848 11.6848 11.9049 11.9049 12.0079 12.0079
12.2545 12.2545 12.3832 12.3832 12.5665 12.5665 12.6988 12.6988
12.8301 12.8301 13.7355 13.7355 13.8068 13.8068 14.1386 14.1386
14.2137 14.2137 14.4107 14.4107 16.2148 16.2148 16.9444 16.9444
18.3646 18.3646
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 0.1333 0.1333
0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429-0.5774 0.4666 ( 4544 PWs) bands (ev):
-64.4976 -64.4976 -34.2625 -34.2625 -33.0575 -33.0575 -33.0572 -33.0572
-0.5497 -0.5497 -0.5421 -0.5421 0.2645 0.2645 0.3014 0.3014
0.3242 0.3242 7.2598 7.2598 9.2723 9.2723 10.4643 10.4643
11.2984 11.2984 11.5684 11.5684 11.9778 11.9778 12.0143 12.0143
12.2311 12.2311 12.4606 12.4606 12.5653 12.5653 12.6682 12.6682
12.8895 12.8895 13.6518 13.6518 13.8190 13.8190 14.0972 14.0972
14.1638 14.1638 14.4623 14.4623 15.2332 15.2332 15.5036 15.5036
19.4508 19.4508
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 0.7639 0.7639
0.0236 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429-0.5774 0.6415 ( 4549 PWs) bands (ev):
-64.4980 -64.4980 -34.2626 -34.2626 -33.0576 -33.0576 -33.0573 -33.0573
-0.5529 -0.5529 -0.5408 -0.5408 0.2608 0.2608 0.3009 0.3009
0.3281 0.3281 7.5518 7.5518 9.3501 9.3501 10.5809 10.5809
11.1305 11.1305 11.8192 11.8192 11.9458 11.9458 12.1106 12.1106
12.2604 12.2604 12.3960 12.3960 12.5354 12.5354 12.7529 12.7529
12.9593 12.9593 13.5965 13.5965 13.7854 13.7854 13.9649 13.9649
14.0205 14.0205 14.4211 14.4211 14.5631 14.5631 14.6430 14.6430
19.1246 19.1246
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
0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429-0.5774-0.4082 ( 4550 PWs) bands (ev):
-64.4979 -64.4979 -34.2626 -34.2626 -33.0577 -33.0577 -33.0572 -33.0572
-0.5552 -0.5552 -0.5399 -0.5399 0.2595 0.2595 0.2974 0.2974
0.3336 0.3336 7.8341 7.8341 9.0353 9.0353 10.6517 10.6517
11.1947 11.1947 11.8984 11.8984 12.0513 12.0513 12.1434 12.1434
12.2249 12.2249 12.4016 12.4016 12.6776 12.6776 12.7199 12.7199
12.9783 12.9783 13.5602 13.5602 13.7284 13.7284 13.7750 13.7750
14.1463 14.1463 14.3516 14.3516 14.3616 14.3616 14.4778 14.4778
18.1417 18.1417
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
0.0804 0.0804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2857-0.6598 0.0583 ( 4540 PWs) bands (ev):
-64.4971 -64.4971 -34.2625 -34.2625 -33.0576 -33.0576 -33.0572 -33.0572
-0.5502 -0.5502 -0.5413 -0.5413 0.2646 0.2646 0.3006 0.3006
0.3262 0.3262 7.6213 7.6213 9.1830 9.1830 10.2118 10.2118
11.4041 11.4041 11.5657 11.5657 11.8668 11.8668 12.1883 12.1883
12.2827 12.2827 12.4274 12.4274 12.5035 12.5035 12.6837 12.6837
12.9011 12.9011 13.6897 13.6897 13.7436 13.7436 13.9757 13.9757
14.2366 14.2366 14.3608 14.3608 14.8082 14.8082 15.3977 15.3977
18.2330 18.2330
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
0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2857-0.6598 0.2333 ( 4544 PWs) bands (ev):
-64.4976 -64.4976 -34.2625 -34.2625 -33.0575 -33.0575 -33.0572 -33.0572
-0.5497 -0.5497 -0.5421 -0.5421 0.2645 0.2645 0.3014 0.3014
0.3242 0.3242 7.2598 7.2598 9.2723 9.2723 10.4643 10.4643
11.2984 11.2984 11.5684 11.5684 11.9778 11.9778 12.0143 12.0143
12.2311 12.2311 12.4606 12.4606 12.5653 12.5653 12.6682 12.6682
12.8895 12.8895 13.6518 13.6518 13.8190 13.8190 14.0972 14.0972
14.1638 14.1638 14.4623 14.4623 15.2332 15.2332 15.5036 15.5036
19.4508 19.4508
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 0.7639 0.7639
0.0236 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2857-0.6598 0.4082 ( 4532 PWs) bands (ev):
-64.4963 -64.4963 -34.2625 -34.2625 -33.0575 -33.0575 -33.0571 -33.0571
-0.5488 -0.5488 -0.5429 -0.5429 0.2663 0.2663 0.3001 0.3001
0.3229 0.3229 7.0907 7.0907 9.6475 9.6475 10.1860 10.1860
11.2719 11.2719 11.4992 11.4992 11.8932 11.8932 12.1792 12.1792
12.2719 12.2719 12.3384 12.3384 12.5939 12.5939 12.7433 12.7433
12.8066 12.8066 13.6078 13.6078 13.8604 13.8604 14.0573 14.0573
14.2675 14.2675 14.7377 14.7377 14.8803 14.8803 16.3439 16.3439
18.3238 18.3238
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 0.9838 0.9838
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2857-0.6598-0.2916 ( 4557 PWs) bands (ev):
-64.4988 -64.4988 -34.2626 -34.2626 -33.0576 -33.0576 -33.0573 -33.0573
-0.5486 -0.5486 -0.5423 -0.5423 0.2638 0.2638 0.3057 0.3057
0.3223 0.3223 7.8530 7.8530 9.6258 9.6258 9.8057 9.8057
11.0736 11.0736 11.7176 11.7176 11.9225 11.9225 12.1118 12.1118
12.2129 12.2129 12.4120 12.4120 12.5536 12.5536 12.7345 12.7345
12.9026 12.9026 13.6684 13.6684 13.7305 13.7305 14.0175 14.0175
14.2478 14.2478 14.3535 14.3535 14.4592 14.4592 14.6567 14.6567
19.4664 19.4664
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 0.9991 0.9991
0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
the Fermi energy is 14.1132 ev
! total energy = -546.06992336 Ry
Harris-Foulkes estimate = -546.06992336 Ry
estimated scf accuracy < 3.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -143.49712769 Ry
hartree contribution = 121.77332328 Ry
xc contribution = -152.44579688 Ry
ewald contribution = -371.89952299 Ry
smearing contrib. (-TS) = -0.00079908 Ry
convergence has been achieved in 16 iterations
Writing output data file MnInNi2.save
init_run : 2.18s CPU 2.27s WALL ( 1 calls)
electrons : 86.41s CPU 87.75s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.97s CPU 2.03s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 72.24s CPU 73.38s WALL ( 16 calls)
sum_band : 13.16s CPU 13.31s WALL ( 16 calls)
v_of_rho : 0.05s CPU 0.05s WALL ( 17 calls)
v_h : 0.00s CPU 0.00s WALL ( 17 calls)
v_xc : 0.05s CPU 0.05s WALL ( 17 calls)
newd : 0.97s CPU 0.99s WALL ( 17 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 16 calls)
Called by c_bands:
init_us_2 : 0.24s CPU 0.26s WALL ( 1452 calls)
cegterg : 68.58s CPU 69.44s WALL ( 704 calls)
Called by sum_band:
sum_band:bec : 2.36s CPU 2.34s WALL ( 704 calls)
addusdens : 0.38s CPU 0.41s WALL ( 16 calls)
Called by *egterg:
h_psi : 49.04s CPU 49.64s WALL ( 2337 calls)
s_psi : 2.18s CPU 2.18s WALL ( 2337 calls)
g_psi : 0.10s CPU 0.09s WALL ( 1589 calls)
cdiaghg : 12.99s CPU 13.03s WALL ( 2293 calls)
cegterg:over : 1.82s CPU 1.85s WALL ( 1589 calls)
cegterg:upda : 1.36s CPU 1.49s WALL ( 1589 calls)
cegterg:last : 0.69s CPU 0.65s WALL ( 704 calls)
cdiaghg:chol : 0.72s CPU 0.77s WALL ( 2293 calls)
cdiaghg:inve : 0.50s CPU 0.45s WALL ( 2293 calls)
cdiaghg:para : 0.65s CPU 0.78s WALL ( 4586 calls)
Called by h_psi:
h_psi:vloc : 43.04s CPU 43.64s WALL ( 2337 calls)
h_psi:vnl : 5.84s CPU 5.86s WALL ( 2337 calls)
add_vuspsi : 3.12s CPU 2.99s WALL ( 2337 calls)
General routines
calbec : 3.63s CPU 3.81s WALL ( 3041 calls)
fft : 0.05s CPU 0.07s WALL ( 319 calls)
fftw : 49.11s CPU 49.75s WALL ( 475956 calls)
Parallel routines
fft_scatter : 16.68s CPU 16.76s WALL ( 476275 calls)
PWSCF : 1m32.78s CPU 1m35.82s WALL
This run was terminated on: 19:33:55 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=