Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:11
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 72 processor cores
Number of MPI processes: 36
Threads/MPI process: 2
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 35 35 10 855 855 136
Max 36 36 11 863 863 141
Sum 1285 1285 379 30923 30923 4957
bravais-lattice index = 14
lattice parameter (alat) = 7.7007 a.u.
unit-cell volume = 322.9107 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 4
number of electrons = 44.00
number of Kohn-Sham states= 52
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)= 7.700740 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 Ge read from file:
/users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1207 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for 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. # 3 for Fe read from file:
/users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 1f786298b0c3f78d6037ec413201e537
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1191 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. # 4 for Co read from file:
/users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF
MD5 check sum: 638ceb3e57836b9ea4bada7149e48805
Pseudo is Norm-conserving, Zval = 17.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1388 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
atomic species valence mass pseudopotential
Ge 4.00 72.64000 Ge( 1.00)
Mn 15.00 54.93800 Mn( 1.00)
Fe 8.00 55.84500 Fe( 1.00)
Co 17.00 58.93320 Co( 1.00)
6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 2) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 3) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( -1 0 0 )
( -1 1 0 )
( -1 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 inv. 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 inv. 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 )
double point group C_3v (3m)
there are 6 classes and 3 irreducible representations
the character table:
E -E 2C3 -2C3 3s_v -3s_v
G_4 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
G_6 1.00 -1.00 -1.00 1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3s_v -3s_v
G_4 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
G_6 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 2 3
120 deg rotation - cryst. axis [0,0,1]
-2C3 -2 -3
120 deg rotation - cryst. axis [0,0,1] E
3s_v 4 5 -6
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 6 -4 -5
inv. 180 deg rotation - cryst. axis [1,1,0]
Cartesian axes
number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531
k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062
k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062
k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062
k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531
k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188
k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188
k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188
k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188
k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188
k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188
k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188
k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188
k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188
k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188
k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188
k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188
k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188
k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188
k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188
k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188
k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188
k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188
k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188
k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188
k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188
k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188
k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188
k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188
k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594
k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188
k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188
k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188
k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594
k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375
k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188
k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375
k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375
k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188
k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375
k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375
k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375
k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375
k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375
k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375
k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375
k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375
k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375
k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375
k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375
k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375
k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375
k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375
k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375
k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375
k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375
k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375
k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188
k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375
k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188
k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375
k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188
k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375
k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375
k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531
k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062
k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531
k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188
k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188
k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188
k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188
k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188
k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188
k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188
k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188
k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188
k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188
k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188
k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188
k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188
k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188
k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188
k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188
k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188
k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188
k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188
k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188
k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188
k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188
k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188
k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188
k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0058594
k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188
k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188
k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188
k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594
k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375
k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188
k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375
k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375
k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188
k( 40) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0234375
k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375
k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375
k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375
k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375
k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375
k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375
k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375
k( 48) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0234375
k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375
k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375
k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375
k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375
k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375
k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375
k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375
k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375
k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375
k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188
k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375
k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188
k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375
k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188
k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375
k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375
k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188
Dense grid: 30923 G-vectors FFT dimensions: ( 45, 45, 45)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.17 Mb ( 220, 52)
NL pseudopotentials 0.19 Mb ( 110, 116)
Each V/rho on FFT grid 0.06 Mb ( 4050)
Each G-vector array 0.01 Mb ( 856)
G-vector shells 0.00 Mb ( 262)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.70 Mb ( 220, 208)
Each subspace H/S matrix 0.04 Mb ( 52, 52)
Each <psi_i|beta_j> matrix 0.18 Mb ( 116, 2, 52)
Arrays for rho mixing 0.49 Mb ( 4050, 8)
Initial potential from superposition of free atoms
starting charge 43.99795, renormalised to 44.00000
Starting wfc are 66 randomized atomic wfcs
total cpu time spent up to now is 5.9 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.2
total cpu time spent up to now is 17.3 secs
total energy = -557.08790929 Ry
Harris-Foulkes estimate = -559.12778502 Ry
estimated scf accuracy < 2.42020291 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.50E-03, avg # of iterations = 4.0
total cpu time spent up to now is 32.3 secs
total energy = -557.02260244 Ry
Harris-Foulkes estimate = -567.61819814 Ry
estimated scf accuracy < 49.58476579 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.50E-03, avg # of iterations = 3.0
total cpu time spent up to now is 46.0 secs
total energy = -557.83905610 Ry
Harris-Foulkes estimate = -560.43623934 Ry
estimated scf accuracy < 32.59726023 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.50E-03, avg # of iterations = 3.0
total cpu time spent up to now is 56.4 secs
total energy = -558.52263306 Ry
Harris-Foulkes estimate = -559.01790254 Ry
estimated scf accuracy < 4.11482827 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.50E-03, avg # of iterations = 2.0
total cpu time spent up to now is 65.1 secs
total energy = -558.57140076 Ry
Harris-Foulkes estimate = -558.92391304 Ry
estimated scf accuracy < 2.30778289 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.24E-03, avg # of iterations = 1.8
total cpu time spent up to now is 73.5 secs
total energy = -558.84128264 Ry
Harris-Foulkes estimate = -559.02361048 Ry
estimated scf accuracy < 4.14806119 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.24E-03, avg # of iterations = 1.0
total cpu time spent up to now is 81.5 secs
total energy = -558.86983102 Ry
Harris-Foulkes estimate = -558.88076692 Ry
estimated scf accuracy < 1.46181348 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.32E-03, avg # of iterations = 1.0
total cpu time spent up to now is 89.3 secs
total energy = -558.83049837 Ry
Harris-Foulkes estimate = -558.87232038 Ry
estimated scf accuracy < 1.14979305 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.61E-03, avg # of iterations = 1.0
total cpu time spent up to now is 97.2 secs
total energy = -558.84353854 Ry
Harris-Foulkes estimate = -558.84727693 Ry
estimated scf accuracy < 0.03548631 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.07E-05, avg # of iterations = 4.0
total cpu time spent up to now is 108.2 secs
total energy = -558.85751684 Ry
Harris-Foulkes estimate = -558.85926714 Ry
estimated scf accuracy < 0.08193911 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.07E-05, avg # of iterations = 1.0
total cpu time spent up to now is 115.9 secs
total energy = -558.85951642 Ry
Harris-Foulkes estimate = -558.85804060 Ry
estimated scf accuracy < 0.03867703 Ry
iteration # 12 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.07E-05, avg # of iterations = 1.0
total cpu time spent up to now is 123.7 secs
total energy = -558.86357171 Ry
Harris-Foulkes estimate = -558.86077632 Ry
estimated scf accuracy < 0.12693567 Ry
iteration # 13 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.07E-05, avg # of iterations = 1.0
total cpu time spent up to now is 131.5 secs
total energy = -558.86361000 Ry
Harris-Foulkes estimate = -558.86419035 Ry
estimated scf accuracy < 0.24179757 Ry
iteration # 14 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.07E-05, avg # of iterations = 1.0
total cpu time spent up to now is 139.5 secs
total energy = -558.85052873 Ry
Harris-Foulkes estimate = -558.86366761 Ry
estimated scf accuracy < 0.22664486 Ry
iteration # 15 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.07E-05, avg # of iterations = 1.3
total cpu time spent up to now is 147.6 secs
total energy = -558.85663863 Ry
Harris-Foulkes estimate = -558.85685942 Ry
estimated scf accuracy < 0.00677477 Ry
iteration # 16 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.54E-05, avg # of iterations = 2.1
total cpu time spent up to now is 156.3 secs
total energy = -558.85713361 Ry
Harris-Foulkes estimate = -558.85714004 Ry
estimated scf accuracy < 0.01158445 Ry
iteration # 17 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.54E-05, avg # of iterations = 1.0
total cpu time spent up to now is 164.1 secs
total energy = -558.85690847 Ry
Harris-Foulkes estimate = -558.85715160 Ry
estimated scf accuracy < 0.01076001 Ry
iteration # 18 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.54E-05, avg # of iterations = 1.0
total cpu time spent up to now is 171.9 secs
total energy = -558.85660727 Ry
Harris-Foulkes estimate = -558.85697259 Ry
estimated scf accuracy < 0.00477661 Ry
iteration # 19 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.09E-05, avg # of iterations = 1.5
total cpu time spent up to now is 180.1 secs
total energy = -558.85682292 Ry
Harris-Foulkes estimate = -558.85685113 Ry
estimated scf accuracy < 0.00034504 Ry
iteration # 20 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.84E-07, avg # of iterations = 3.7
total cpu time spent up to now is 190.7 secs
total energy = -558.85688080 Ry
Harris-Foulkes estimate = -558.85688265 Ry
estimated scf accuracy < 0.00022334 Ry
iteration # 21 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.08E-07, avg # of iterations = 1.0
total cpu time spent up to now is 198.4 secs
total energy = -558.85687409 Ry
Harris-Foulkes estimate = -558.85688166 Ry
estimated scf accuracy < 0.00015965 Ry
iteration # 22 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.63E-07, avg # of iterations = 1.0
total cpu time spent up to now is 206.1 secs
total energy = -558.85687792 Ry
Harris-Foulkes estimate = -558.85687814 Ry
estimated scf accuracy < 0.00000058 Ry
iteration # 23 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.32E-09, avg # of iterations = 4.6
total cpu time spent up to now is 219.6 secs
total energy = -558.85687850 Ry
Harris-Foulkes estimate = -558.85687865 Ry
estimated scf accuracy < 0.00000539 Ry
iteration # 24 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.32E-09, avg # of iterations = 1.0
total cpu time spent up to now is 227.4 secs
total energy = -558.85687849 Ry
Harris-Foulkes estimate = -558.85687854 Ry
estimated scf accuracy < 0.00000111 Ry
iteration # 25 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.32E-09, avg # of iterations = 1.3
total cpu time spent up to now is 235.4 secs
total energy = -558.85687851 Ry
Harris-Foulkes estimate = -558.85687851 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 26 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.29E-10, avg # of iterations = 4.0
total cpu time spent up to now is 245.7 secs
total energy = -558.85687852 Ry
Harris-Foulkes estimate = -558.85687852 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 27 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.23E-11, avg # of iterations = 1.3
total cpu time spent up to now is 253.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev):
-76.1648 -76.1648 -63.1508 -63.1508 -41.8636 -41.8636 -40.1317 -40.1317
-40.1317 -40.1317 -32.9329 -32.9329 -31.7292 -31.7292 -31.7292 -31.7292
3.7608 3.7608 11.6406 11.6406 11.6864 11.6864 11.6864 11.6864
12.1229 12.1229 12.1229 12.1229 13.5374 13.5374 13.5374 13.5374
13.5632 13.5632 15.2543 15.2543 15.2543 15.2543 15.3314 15.3314
15.5701 15.5701 15.5701 15.5701 15.9959 15.9959 15.9959 15.9959
18.0362 18.0362 19.2957 19.2957
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1531 ( 3870 PWs) bands (ev):
-76.1655 -76.1655 -63.1542 -63.1542 -41.8639 -41.8639 -40.1320 -40.1320
-40.1318 -40.1318 -32.9330 -32.9330 -31.7296 -31.7296 -31.7292 -31.7292
3.9527 3.9527 11.3711 11.3711 11.5498 11.5498 11.5707 11.5786
12.3532 12.3595 12.3595 12.3666 13.4578 13.4578 13.4923 13.4963
13.5100 13.5100 14.9411 14.9411 15.0661 15.0748 15.0976 15.0976
15.6306 15.6517 15.6591 15.6591 15.9649 15.9739 15.9753 15.9753
17.8988 17.8988 19.3517 19.3517
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
0.9981 0.9911 0.9848 0.9848 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3062 ( 3885 PWs) bands (ev):
-76.1659 -76.1659 -63.1558 -63.1558 -41.8641 -41.8641 -40.1324 -40.1324
-40.1320 -40.1320 -32.9332 -32.9332 -31.7303 -31.7303 -31.7291 -31.7291
4.4934 4.4934 10.5414 10.5414 11.4520 11.4520 11.4751 11.4821
12.7619 12.7758 12.7758 12.7814 13.1592 13.1592 13.4181 13.4261
13.4368 13.4368 14.5768 14.5768 14.7386 14.7386 14.7389 14.7399
15.6605 15.6769 15.6960 15.6960 15.9534 15.9618 15.9621 15.9621
17.5691 17.5691 18.8819 18.8819
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
0.9831 0.9457 0.8106 0.8106 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.4593 ( 3879 PWs) bands (ev):
-76.1657 -76.1657 -63.1551 -63.1551 -41.8642 -41.8642 -40.1325 -40.1325
-40.1321 -40.1321 -32.9333 -32.9333 -31.7309 -31.7309 -31.7290 -31.7290
5.2334 5.2334 9.4359 9.4359 11.4309 11.4309 11.4563 11.4605
13.0381 13.0381 13.0585 13.0750 13.0849 13.0849 13.4533 13.4591
13.4981 13.4981 14.3452 14.3452 14.4197 14.4244 14.4684 14.4684
15.6397 15.6472 15.6737 15.6737 15.9268 15.9268 15.9378 15.9417
16.6195 16.6195 18.7729 18.7729
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
0.9963 0.9936 0.9566 0.9566 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.6124 ( 3852 PWs) bands (ev):
-76.1648 -76.1648 -63.1516 -63.1516 -41.8640 -41.8640 -40.1324 -40.1324
-40.1320 -40.1320 -32.9333 -32.9333 -31.7310 -31.7310 -31.7289 -31.7289
5.6761 5.6761 8.8303 8.8303 11.4369 11.4369 11.4647 11.4647
13.1047 13.1047 13.1404 13.1404 13.1600 13.1600 13.5403 13.5403
13.6047 13.6047 14.1956 14.1956 14.2834 14.2834 14.3403 14.3403
15.6367 15.6367 15.6601 15.6601 15.9204 15.9204 15.9417 15.9417
16.1904 16.1904 18.7968 18.7968
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
0.9970 0.9970 0.9836 0.9836 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443-0.0510 ( 3870 PWs) bands (ev):
-76.1655 -76.1655 -63.1542 -63.1542 -41.8639 -41.8639 -40.1320 -40.1320
-40.1318 -40.1318 -32.9330 -32.9330 -31.7296 -31.7296 -31.7292 -31.7292
3.9527 3.9527 11.3711 11.3711 11.5498 11.5498 11.5707 11.5786
12.3532 12.3595 12.3595 12.3666 13.4578 13.4578 13.4923 13.4963
13.5100 13.5100 14.9411 14.9411 15.0661 15.0748 15.0976 15.0976
15.6306 15.6517 15.6591 15.6591 15.9649 15.9739 15.9753 15.9753
17.8988 17.8988 19.3517 19.3517
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
0.9981 0.9911 0.9848 0.9848 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443 0.1021 ( 3871 PWs) bands (ev):
-76.1655 -76.1655 -63.1543 -63.1543 -41.8639 -41.8639 -40.1320 -40.1320
-40.1319 -40.1319 -32.9330 -32.9330 -31.7296 -31.7296 -31.7293 -31.7293
4.0156 4.0156 11.0336 11.0336 11.7577 11.7577 11.7883 11.7883
12.2458 12.2458 12.4205 12.4205 13.3006 13.3006 13.5514 13.5514
13.5682 13.5682 14.9647 14.9647 14.9794 14.9794 15.0334 15.0334
15.5501 15.5501 15.7244 15.7244 15.8833 15.8833 16.0302 16.0302
17.7227 17.7227 19.1294 19.1294
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 0.3462 0.3462 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443 0.2552 ( 3898 PWs) bands (ev):
-76.1662 -76.1662 -63.1574 -63.1574 -41.8643 -41.8642 -40.1324 -40.1323
-40.1321 -40.1321 -32.9333 -32.9331 -31.7303 -31.7301 -31.7293 -31.7293
4.4363 4.4363 10.5242 10.5246 11.6277 11.6321 11.7537 11.7576
12.5638 12.5712 12.7089 12.7156 13.0093 13.0123 13.4797 13.4841
13.5553 13.5582 14.5929 14.5990 14.6888 14.6891 14.8626 14.8661
15.5484 15.5509 15.7595 15.7694 15.7993 15.8012 16.0166 16.0241
17.6051 17.6070 18.3101 18.3130
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 0.0388 0.0190 0.0021 0.0019 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443 0.4082 ( 3877 PWs) bands (ev):
-76.1656 -76.1656 -63.1547 -63.1547 -41.8643 -41.8640 -40.1326 -40.1324
-40.1321 -40.1320 -32.9334 -32.9331 -31.7308 -31.7306 -31.7292 -31.7292
5.1111 5.1111 9.7843 9.7844 11.3047 11.3071 11.6767 11.6791
12.8263 12.8315 12.9208 12.9299 13.0791 13.0913 13.4226 13.4243
13.6124 13.6194 14.2950 14.2991 14.3741 14.3743 14.7214 14.7288
15.5801 15.5808 15.7343 15.7403 15.7721 15.7798 15.9670 15.9755
16.8860 16.8870 17.8992 17.9015
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 0.2040 0.1420 0.0157 0.0090 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443-0.6634 ( 3903 PWs) bands (ev):
-76.1663 -76.1663 -63.1578 -63.1578 -41.8646 -41.8642 -40.1331 -40.1326
-40.1323 -40.1322 -32.9336 -32.9332 -31.7313 -31.7310 -31.7293 -31.7293
5.7007 5.7007 9.0664 9.0664 11.1931 11.1939 11.5739 11.5740
12.8747 12.8802 13.0736 13.0809 13.1764 13.1770 13.6164 13.6296
13.6994 13.7086 14.1400 14.1453 14.2188 14.2222 14.4711 14.4826
15.6199 15.6236 15.6739 15.6913 15.8136 15.8196 15.8495 15.8520
16.2050 16.2063 17.9126 17.9145
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
0.9991 0.9989 0.9560 0.8581 0.0008 0.0005 0.0001 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443-0.5103 ( 3896 PWs) bands (ev):
-76.1661 -76.1661 -63.1570 -63.1570 -41.8646 -41.8642 -40.1330 -40.1325
-40.1322 -40.1322 -32.9336 -32.9331 -31.7312 -31.7308 -31.7293 -31.7292
5.5533 5.5533 9.2613 9.2614 11.2802 11.2805 11.4475 11.4498
12.8253 12.8344 13.1183 13.1230 13.1586 13.1597 13.5136 13.5275
13.7330 13.7423 14.1099 14.1362 14.3109 14.3120 14.4720 14.4924
15.6305 15.6359 15.6800 15.6814 15.7314 15.7351 15.9977 15.9998
16.3601 16.3633 17.9633 17.9641
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
0.9981 0.9972 0.9326 0.9259 0.2405 0.1949 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443-0.3572 ( 3893 PWs) bands (ev):
-76.1661 -76.1661 -63.1567 -63.1567 -41.8644 -41.8641 -40.1327 -40.1323
-40.1322 -40.1321 -32.9334 -32.9331 -31.7307 -31.7304 -31.7293 -31.7293
4.8705 4.8705 10.1270 10.1276 11.3550 11.3579 11.5582 11.5597
12.6728 12.6842 13.0311 13.0334 13.0837 13.0921 13.2751 13.2779
13.6304 13.6319 14.2902 14.3144 14.6014 14.6037 14.6501 14.6650
15.5714 15.5825 15.7559 15.7562 15.7737 15.7926 16.0604 16.0655
17.2636 17.2652 18.1045 18.1056
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 0.9999 0.0499 0.0489 0.0139 0.0035 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443-0.2041 ( 3885 PWs) bands (ev):
-76.1659 -76.1659 -63.1559 -63.1559 -41.8641 -41.8640 -40.1324 -40.1321
-40.1320 -40.1319 -32.9332 -32.9331 -31.7300 -31.7299 -31.7292 -31.7292
4.2601 4.2601 10.8691 10.8711 11.3830 11.3866 11.7975 11.7988
12.4044 12.4128 12.7005 12.7100 13.2160 13.2209 13.3749 13.3785
13.5706 13.5728 14.6864 14.7135 14.7789 14.8013 14.9029 14.9073
15.5691 15.5722 15.7798 15.7945 15.8642 15.8683 16.0269 16.0355
17.8465 17.8476 18.6788 18.6798
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 0.0090 0.0031 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887-0.1021 ( 3885 PWs) bands (ev):
-76.1659 -76.1659 -63.1558 -63.1558 -41.8641 -41.8641 -40.1324 -40.1324
-40.1320 -40.1320 -32.9332 -32.9332 -31.7303 -31.7303 -31.7291 -31.7291
4.4934 4.4934 10.5414 10.5414 11.4520 11.4520 11.4751 11.4821
12.7619 12.7758 12.7758 12.7814 13.1592 13.1592 13.4181 13.4261
13.4368 13.4368 14.5768 14.5768 14.7386 14.7386 14.7389 14.7399
15.6605 15.6769 15.6960 15.6960 15.9534 15.9618 15.9621 15.9621
17.5691 17.5691 18.8819 18.8819
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
0.9831 0.9457 0.8106 0.8106 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887 0.0510 ( 3898 PWs) bands (ev):
-76.1662 -76.1662 -63.1574 -63.1574 -41.8643 -41.8642 -40.1324 -40.1323
-40.1321 -40.1321 -32.9333 -32.9331 -31.7303 -31.7302 -31.7293 -31.7293
4.4363 4.4363 10.5242 10.5246 11.6277 11.6321 11.7537 11.7576
12.5638 12.5712 12.7089 12.7156 13.0093 13.0123 13.4797 13.4841
13.5553 13.5582 14.5929 14.5990 14.6888 14.6891 14.8626 14.8661
15.5484 15.5509 15.7595 15.7694 15.7993 15.8012 16.0166 16.0241
17.6051 17.6070 18.3101 18.3130
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 0.0388 0.0190 0.0021 0.0019 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887 0.2041 ( 3928 PWs) bands (ev):
-76.1671 -76.1671 -63.1611 -63.1611 -41.8645 -41.8645 -40.1326 -40.1326
-40.1324 -40.1324 -32.9333 -32.9333 -31.7305 -31.7305 -31.7295 -31.7295
4.7152 4.7152 10.1072 10.1072 12.0362 12.0362 12.0709 12.0709
12.5950 12.5950 12.6214 12.6214 12.6606 12.6606 13.5789 13.5789
13.5922 13.5922 14.4708 14.4708 14.5221 14.5221 14.8679 14.8679
15.4053 15.4053 15.6621 15.6621 15.7251 15.7251 16.0060 16.0060
16.9780 16.9780 17.9710 17.9710
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 0.9810 0.9810 0.3353 0.3353 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887 0.3572 ( 3912 PWs) bands (ev):
-76.1665 -76.1665 -63.1589 -63.1589 -41.8646 -41.8643 -40.1328 -40.1327
-40.1324 -40.1322 -32.9336 -32.9332 -31.7310 -31.7307 -31.7295 -31.7294
5.2511 5.2511 9.7355 9.7357 11.6305 11.6338 12.0824 12.0844
12.5138 12.5176 12.8418 12.8566 12.8944 12.9016 13.4915 13.4949
13.6306 13.6380 14.2700 14.2707 14.3297 14.3317 14.8856 14.8881
15.3352 15.3366 15.6267 15.6307 15.6945 15.7115 15.9480 15.9526
16.6924 16.6961 17.0220 17.0306
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 0.9986 0.9981 0.8267 0.5787 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887-0.7144 ( 3905 PWs) bands (ev):
-76.1663 -76.1663 -63.1580 -63.1580 -41.8647 -41.8642 -40.1331 -40.1329
-40.1325 -40.1320 -32.9338 -32.9331 -31.7314 -31.7308 -31.7297 -31.7295
5.8023 5.8023 9.4891 9.4895 10.8947 10.8953 11.9256 11.9262
12.4753 12.4779 13.0439 13.0519 13.2178 13.2269 13.4942 13.4975
13.7733 13.8001 14.1122 14.1234 14.2086 14.2177 14.7422 14.7503
15.4428 15.4445 15.5838 15.6008 15.7469 15.7471 15.8392 15.8409
16.2340 16.2363 16.7135 16.7236
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 0.9999 0.9998 0.0925 0.0910 0.0001 0.0001
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887-0.5613 ( 3912 PWs) bands (ev):
-76.1665 -76.1665 -63.1589 -63.1589 -41.8649 -41.8642 -40.1334 -40.1329
-40.1324 -40.1321 -32.9339 -32.9331 -31.7314 -31.7306 -31.7298 -31.7295
5.9052 5.9053 9.5481 9.5484 10.5949 10.5951 11.6702 11.6727
12.4772 12.4806 13.0750 13.0812 13.3970 13.4039 13.6972 13.7060
13.7740 13.8074 14.0633 14.1048 14.1432 14.1659 14.4563 14.4936
15.4728 15.4731 15.5686 15.5739 15.7719 15.8033 16.0554 16.0591
16.1680 16.1889 16.7837 16.7888
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 0.0159 0.0016 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887-0.4082 ( 3891 PWs) bands (ev):
-76.1659 -76.1659 -63.1564 -63.1564 -41.8646 -41.8641 -40.1332 -40.1325
-40.1321 -40.1321 -32.9337 -32.9330 -31.7311 -31.7305 -31.7295 -31.7294
5.4458 5.4458 9.8213 9.8216 10.9982 10.9984 11.4452 11.4483
12.5622 12.5696 13.1282 13.1341 13.2561 13.2578 13.4660 13.4823
13.7575 13.7659 14.0033 14.0520 14.3644 14.3698 14.5373 14.5677
15.5394 15.5410 15.6690 15.6787 15.7281 15.7324 16.1456 16.1463
16.8518 16.8623 17.0341 17.0358
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 0.9688 0.9386 0.2881 0.2283 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887-0.2552 ( 3893 PWs) bands (ev):
-76.1661 -76.1661 -63.1567 -63.1567 -41.8644 -41.8641 -40.1327 -40.1323
-40.1322 -40.1321 -32.9334 -32.9331 -31.7307 -31.7304 -31.7293 -31.7293
4.8705 4.8705 10.1270 10.1276 11.3550 11.3579 11.5582 11.5597
12.6728 12.6842 13.0311 13.0334 13.0837 13.0921 13.2751 13.2779
13.6304 13.6319 14.2902 14.3144 14.6014 14.6037 14.6501 14.6650
15.5714 15.5825 15.7559 15.7562 15.7737 15.7926 16.0604 16.0655
17.2636 17.2652 18.1045 18.1056
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 0.9999 0.0499 0.0489 0.0139 0.0035 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330-0.1531 ( 3879 PWs) bands (ev):
-76.1657 -76.1657 -63.1551 -63.1551 -41.8642 -41.8642 -40.1325 -40.1325
-40.1321 -40.1321 -32.9333 -32.9333 -31.7309 -31.7309 -31.7290 -31.7290
5.2334 5.2334 9.4359 9.4359 11.4309 11.4309 11.4563 11.4605
13.0381 13.0381 13.0585 13.0750 13.0849 13.0849 13.4533 13.4591
13.4981 13.4981 14.3452 14.3452 14.4197 14.4244 14.4684 14.4684
15.6397 15.6472 15.6737 15.6737 15.9268 15.9268 15.9378 15.9417
16.6195 16.6195 18.7729 18.7729
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
0.9963 0.9936 0.9566 0.9566 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330-0.0000 ( 3877 PWs) bands (ev):
-76.1656 -76.1656 -63.1547 -63.1547 -41.8643 -41.8640 -40.1326 -40.1324
-40.1321 -40.1320 -32.9334 -32.9331 -31.7308 -31.7306 -31.7292 -31.7292
5.1111 5.1111 9.7843 9.7844 11.3047 11.3071 11.6767 11.6791
12.8263 12.8315 12.9208 12.9299 13.0791 13.0913 13.4226 13.4243
13.6124 13.6194 14.2950 14.2991 14.3741 14.3743 14.7214 14.7288
15.5801 15.5808 15.7343 15.7403 15.7721 15.7798 15.9670 15.9755
16.8860 16.8870 17.8992 17.9015
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 0.2040 0.1420 0.0157 0.0090 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330 0.1531 ( 3912 PWs) bands (ev):
-76.1665 -76.1665 -63.1589 -63.1589 -41.8646 -41.8643 -40.1328 -40.1327
-40.1324 -40.1322 -32.9336 -32.9332 -31.7310 -31.7307 -31.7295 -31.7294
5.2511 5.2511 9.7355 9.7357 11.6305 11.6338 12.0824 12.0844
12.5138 12.5176 12.8418 12.8566 12.8944 12.9016 13.4915 13.4949
13.6306 13.6380 14.2700 14.2707 14.3297 14.3317 14.8856 14.8881
15.3352 15.3366 15.6267 15.6307 15.6945 15.7115 15.9480 15.9526
16.6924 16.6961 17.0220 17.0306
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 0.9986 0.9981 0.8267 0.5787 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330 0.3062 ( 3928 PWs) bands (ev):
-76.1670 -76.1670 -63.1608 -63.1608 -41.8646 -41.8646 -40.1329 -40.1329
-40.1325 -40.1325 -32.9335 -32.9335 -31.7313 -31.7313 -31.7295 -31.7295
5.5990 5.5990 9.4762 9.4762 12.0271 12.0271 12.3467 12.3467
12.4009 12.4009 12.4488 12.4488 13.0721 13.0721 13.4736 13.4736
13.4752 13.4752 14.3286 14.3286 14.3813 14.3813 14.9390 14.9390
15.0101 15.0101 15.5905 15.5905 15.6180 15.6180 15.8585 15.8585
16.1923 16.1923 16.7419 16.7419
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 0.9999 0.9999 0.9992 0.9992 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330-0.7655 ( 3919 PWs) bands (ev):
-76.1667 -76.1667 -63.1597 -63.1597 -41.8648 -41.8644 -40.1332 -40.1330
-40.1326 -40.1322 -32.9338 -32.9333 -31.7316 -31.7311 -31.7296 -31.7295
5.9651 5.9651 9.4362 9.4366 11.3292 11.3309 12.0872 12.0872
12.3883 12.3895 12.9278 12.9402 13.1472 13.1555 13.4014 13.4051
13.5429 13.5597 14.3193 14.3204 14.3662 14.3699 14.9295 14.9297
15.0240 15.0257 15.5315 15.5488 15.6765 15.6817 15.8024 15.8029
16.0733 16.0851 16.2845 16.2889
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 0.9472 0.9247 0.0017 0.0017
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330-0.6124 ( 3907 PWs) bands (ev):
-76.1664 -76.1664 -63.1583 -63.1583 -41.8649 -41.8642 -40.1333 -40.1330
-40.1325 -40.1320 -32.9339 -32.9331 -31.7315 -31.7307 -31.7299 -31.7296
6.0907 6.0908 9.7731 9.7747 10.4051 10.4062 12.0434 12.0463
12.1627 12.1634 13.0945 13.1011 13.3547 13.3649 13.5243 13.5257
13.7314 13.7638 14.1783 14.1924 14.2377 14.2577 14.6175 14.6335
15.3352 15.3363 15.4533 15.4716 15.8092 15.8530 16.0082 16.0678
16.1120 16.1481 16.2770 16.2822
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 0.0010 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330-0.4593 ( 3912 PWs) bands (ev):
-76.1665 -76.1665 -63.1589 -63.1589 -41.8649 -41.8642 -40.1334 -40.1329
-40.1324 -40.1321 -32.9339 -32.9331 -31.7314 -31.7306 -31.7298 -31.7295
5.9052 5.9053 9.5481 9.5484 10.5949 10.5951 11.6702 11.6727
12.4772 12.4806 13.0750 13.0812 13.3971 13.4039 13.6972 13.7060
13.7740 13.8074 14.0633 14.1048 14.1432 14.1659 14.4563 14.4936
15.4728 15.4731 15.5686 15.5739 15.7719 15.8033 16.0554 16.0591
16.1680 16.1889 16.7837 16.7888
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 0.0159 0.0016 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330-0.3062 ( 3896 PWs) bands (ev):
-76.1661 -76.1661 -63.1570 -63.1570 -41.8646 -41.8642 -40.1330 -40.1325
-40.1322 -40.1322 -32.9336 -32.9331 -31.7312 -31.7309 -31.7293 -31.7292
5.5533 5.5533 9.2613 9.2614 11.2802 11.2805 11.4475 11.4498
12.8253 12.8344 13.1183 13.1230 13.1586 13.1597 13.5136 13.5275
13.7330 13.7423 14.1099 14.1362 14.3109 14.3120 14.4720 14.4924
15.6305 15.6359 15.6800 15.6814 15.7314 15.7351 15.9977 15.9998
16.3601 16.3633 17.9633 17.9641
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
0.9981 0.9972 0.9326 0.9259 0.2405 0.1948 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.2041 ( 3852 PWs) bands (ev):
-76.1648 -76.1648 -63.1516 -63.1516 -41.8640 -41.8640 -40.1324 -40.1324
-40.1320 -40.1320 -32.9333 -32.9333 -31.7311 -31.7311 -31.7289 -31.7289
5.6761 5.6761 8.8303 8.8303 11.4369 11.4369 11.4647 11.4647
13.1047 13.1047 13.1404 13.1404 13.1600 13.1600 13.5403 13.5403
13.6047 13.6047 14.1956 14.1956 14.2834 14.2834 14.3403 14.3403
15.6367 15.6367 15.6601 15.6601 15.9204 15.9204 15.9417 15.9417
16.1904 16.1904 18.7968 18.7968
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
0.9970 0.9970 0.9836 0.9836 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.3572 ( 3903 PWs) bands (ev):
-76.1663 -76.1663 -63.1578 -63.1578 -41.8646 -41.8642 -40.1331 -40.1326
-40.1323 -40.1322 -32.9336 -32.9332 -31.7313 -31.7310 -31.7293 -31.7292
5.7007 5.7007 9.0664 9.0664 11.1931 11.1939 11.5739 11.5740
12.8747 12.8802 13.0736 13.0809 13.1764 13.1770 13.6164 13.6296
13.6994 13.7086 14.1400 14.1453 14.2188 14.2222 14.4711 14.4826
15.6199 15.6236 15.6739 15.6913 15.8136 15.8196 15.8495 15.8520
16.2050 16.2063 17.9126 17.9145
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
0.9991 0.9989 0.9560 0.8580 0.0008 0.0005 0.0001 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.5103 ( 3905 PWs) bands (ev):
-76.1663 -76.1663 -63.1580 -63.1580 -41.8647 -41.8642 -40.1331 -40.1329
-40.1325 -40.1320 -32.9338 -32.9331 -31.7314 -31.7308 -31.7296 -31.7295
5.8023 5.8023 9.4891 9.4895 10.8947 10.8953 11.9256 11.9262
12.4753 12.4779 13.0439 13.0519 13.2178 13.2269 13.4942 13.4975
13.7733 13.8001 14.1122 14.1234 14.2086 14.2177 14.7422 14.7503
15.4428 15.4445 15.5838 15.6008 15.7469 15.7471 15.8392 15.8409
16.2340 16.2363 16.7135 16.7236
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 0.9999 0.9998 0.0925 0.0910 0.0001 0.0001
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.6634 ( 3919 PWs) bands (ev):
-76.1667 -76.1667 -63.1597 -63.1597 -41.8648 -41.8644 -40.1332 -40.1330
-40.1326 -40.1322 -32.9338 -32.9333 -31.7316 -31.7311 -31.7296 -31.7295
5.9651 5.9651 9.4362 9.4366 11.3292 11.3309 12.0872 12.0872
12.3883 12.3895 12.9278 12.9402 13.1472 13.1555 13.4014 13.4051
13.5429 13.5597 14.3193 14.3204 14.3662 14.3699 14.9295 14.9297
15.0240 15.0257 15.5315 15.5488 15.6765 15.6817 15.8024 15.8029
16.0733 16.0851 16.2845 16.2889
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 0.9472 0.9247 0.0017 0.0017
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774-0.4082 ( 3892 PWs) bands (ev):
-76.1659 -76.1659 -63.1564 -63.1564 -41.8644 -41.8644 -40.1329 -40.1329
-40.1323 -40.1323 -32.9335 -32.9335 -31.7314 -31.7314 -31.7294 -31.7294
6.0535 6.0535 9.3085 9.3085 11.7861 11.7861 11.9331 11.9331
12.6144 12.6144 12.6844 12.6844 13.2931 13.2931 13.3105 13.3105
13.3659 13.3659 14.4678 14.4678 14.5248 14.5248 14.7343 14.7343
15.0403 15.0403 15.5267 15.5267 15.5839 15.5839 15.7640 15.7640
16.0453 16.0453 16.1551 16.1551
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 0.9999 0.9999 0.0282 0.0282
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2165-0.1531 ( 3898 PWs) bands (ev):
-76.1662 -76.1662 -63.1574 -63.1574 -41.8643 -41.8642 -40.1324 -40.1323
-40.1321 -40.1321 -32.9333 -32.9331 -31.7303 -31.7302 -31.7293 -31.7293
4.4363 4.4363 10.5242 10.5246 11.6277 11.6321 11.7537 11.7576
12.5638 12.5712 12.7089 12.7156 13.0093 13.0123 13.4797 13.4841
13.5553 13.5582 14.5929 14.5990 14.6888 14.6891 14.8626 14.8661
15.5484 15.5509 15.7595 15.7694 15.7993 15.8012 16.0166 16.0241
17.6051 17.6070 18.3101 18.3130
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 0.0388 0.0190 0.0021 0.0019 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2165-0.0000 ( 3885 PWs) bands (ev):
-76.1659 -76.1659 -63.1559 -63.1559 -41.8641 -41.8640 -40.1324 -40.1321
-40.1320 -40.1319 -32.9332 -32.9331 -31.7300 -31.7299 -31.7292 -31.7292
4.2601 4.2601 10.8691 10.8711 11.3830 11.3866 11.7975 11.7988
12.4044 12.4128 12.7005 12.7100 13.2160 13.2209 13.3749 13.3785
13.5706 13.5728 14.6864 14.7135 14.7789 14.8013 14.9029 14.9073
15.5691 15.5722 15.7798 15.7945 15.8642 15.8683 16.0269 16.0355
17.8465 17.8476 18.6788 18.6798
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 0.0090 0.0031 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2165 0.3062 ( 3905 PWs) bands (ev):
-76.1664 -76.1664 -63.1582 -63.1582 -41.8645 -41.8642 -40.1328 -40.1325
-40.1323 -40.1321 -32.9335 -32.9331 -31.7307 -31.7304 -31.7294 -31.7294
4.9224 4.9224 10.0687 10.0691 11.5785 11.5813 11.6868 11.6891
12.6021 12.6122 12.8762 12.8794 13.0095 13.0196 13.3617 13.3653
13.6674 13.6690 14.2721 14.2965 14.4859 14.5001 14.7915 14.7972
15.4885 15.5094 15.6542 15.6834 15.7895 15.8090 16.0245 16.0309
17.3696 17.3747 17.6385 17.6480
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 0.9893 0.9152 0.0044 0.0011 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2165-0.7655 ( 3902 PWs) bands (ev):
-76.1662 -76.1662 -63.1577 -63.1577 -41.8647 -41.8642 -40.1332 -40.1327
-40.1324 -40.1320 -32.9337 -32.9331 -31.7312 -31.7307 -31.7295 -31.7295
5.5503 5.5503 9.6200 9.6202 11.0631 11.0643 11.6154 11.6175
12.6181 12.6256 13.0885 13.0996 13.2032 13.2057 13.4028 13.4207
13.8257 13.8395 14.0387 14.0779 14.2599 14.2905 14.6593 14.6715
15.5076 15.5111 15.6305 15.6567 15.7445 15.7685 15.9778 15.9834
16.5431 16.5479 17.2089 17.2207
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 0.9981 0.9871 0.1082 0.0204 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2165-0.6124 ( 3906 PWs) bands (ev):
-76.1664 -76.1664 -63.1582 -63.1582 -41.8648 -41.8642 -40.1334 -40.1328
-40.1324 -40.1321 -32.9338 -32.9331 -31.7314 -31.7308 -31.7296 -31.7295
5.8909 5.8909 9.3324 9.3327 10.8232 10.8242 11.6418 11.6434
12.5955 12.6003 13.1513 13.1697 13.1937 13.2001 13.6680 13.7061
13.8239 13.8654 14.0266 14.0912 14.1155 14.1870 14.5190 14.5331
15.5448 15.5515 15.6236 15.6436 15.7278 15.7633 15.8380 15.8632
16.1792 16.1821 17.0915 17.1011
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 0.9989 0.9951 0.2922 0.0294 0.0001 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608-0.2041 ( 3877 PWs) bands (ev):
-76.1656 -76.1656 -63.1547 -63.1547 -41.8643 -41.8640 -40.1326 -40.1324
-40.1321 -40.1320 -32.9334 -32.9331 -31.7308 -31.7306 -31.7292 -31.7292
5.1111 5.1111 9.7843 9.7844 11.3047 11.3071 11.6767 11.6791
12.8263 12.8315 12.9208 12.9299 13.0791 13.0913 13.4226 13.4243
13.6124 13.6194 14.2950 14.2991 14.3741 14.3743 14.7214 14.7288
15.5801 15.5808 15.7343 15.7403 15.7721 15.7798 15.9670 15.9755
16.8860 16.8870 17.8992 17.9015
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 0.2040 0.1420 0.0157 0.0090 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608-0.0510 ( 3893 PWs) bands (ev):
-76.1661 -76.1661 -63.1567 -63.1567 -41.8644 -41.8641 -40.1327 -40.1323
-40.1322 -40.1321 -32.9334 -32.9331 -31.7307 -31.7304 -31.7293 -31.7293
4.8705 4.8705 10.1270 10.1276 11.3550 11.3579 11.5582 11.5597
12.6728 12.6842 13.0311 13.0333 13.0837 13.0921 13.2751 13.2779
13.6304 13.6319 14.2902 14.3144 14.6014 14.6037 14.6501 14.6650
15.5714 15.5825 15.7559 15.7562 15.7737 15.7926 16.0604 16.0655
17.2636 17.2652 18.1045 18.1056
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 0.9999 0.0499 0.0489 0.0140 0.0035 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608 0.1021 ( 3905 PWs) bands (ev):
-76.1664 -76.1664 -63.1582 -63.1582 -41.8645 -41.8642 -40.1328 -40.1325
-40.1323 -40.1321 -32.9335 -32.9331 -31.7307 -31.7304 -31.7294 -31.7294
4.9224 4.9224 10.0687 10.0691 11.5785 11.5813 11.6868 11.6891
12.6021 12.6122 12.8762 12.8794 13.0095 13.0196 13.3617 13.3653
13.6674 13.6690 14.2721 14.2965 14.4859 14.5001 14.7915 14.7972
15.4885 15.5094 15.6542 15.6834 15.7895 15.8090 16.0246 16.0309
17.3696 17.3747 17.6385 17.6480
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 0.9893 0.9152 0.0044 0.0011 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608 0.2552 ( 3912 PWs) bands (ev):
-76.1665 -76.1665 -63.1589 -63.1589 -41.8646 -41.8643 -40.1328 -40.1327
-40.1324 -40.1322 -32.9336 -32.9332 -31.7310 -31.7307 -31.7295 -31.7294
5.2511 5.2511 9.7355 9.7357 11.6305 11.6338 12.0824 12.0844
12.5138 12.5176 12.8418 12.8566 12.8944 12.9016 13.4915 13.4949
13.6306 13.6380 14.2700 14.2707 14.3297 14.3317 14.8856 14.8881
15.3352 15.3366 15.6267 15.6307 15.6945 15.7115 15.9480 15.9526
16.6924 16.6961 17.0220 17.0306
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 0.9986 0.9981 0.8267 0.5787 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608-0.8165 ( 3924 PWs) bands (ev):
-76.1668 -76.1668 -63.1603 -63.1603 -41.8649 -41.8644 -40.1332 -40.1329
-40.1326 -40.1322 -32.9338 -32.9332 -31.7314 -31.7309 -31.7296 -31.7296
5.7211 5.7211 9.5745 9.5749 11.2969 11.2989 11.8263 11.8291
12.5491 12.5603 12.9569 12.9617 13.1230 13.1277 13.3878 13.3936
13.7112 13.7359 14.1872 14.2170 14.2333 14.2717 14.8420 14.8447
15.2441 15.2485 15.6117 15.6432 15.7020 15.7315 15.8736 15.8806
16.3370 16.3411 16.5419 16.5514
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 0.9995 0.9952 0.7336 0.2397 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608-0.6634 ( 3906 PWs) bands (ev):
-76.1663 -76.1663 -63.1580 -63.1580 -41.8648 -41.8642 -40.1333 -40.1330
-40.1325 -40.1319 -32.9339 -32.9331 -31.7315 -31.7306 -31.7298 -31.7297
6.0499 6.0500 9.7387 9.7399 10.5572 10.5579 11.6876 11.6901
12.4161 12.4251 13.1493 13.1584 13.2780 13.2868 13.4703 13.4816
13.7870 13.8485 14.0923 14.1255 14.2345 14.2469 14.6608 14.6690
15.4011 15.4088 15.5530 15.5811 15.7471 15.7667 15.8601 15.8747
16.1135 16.1324 16.2444 16.2600
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 0.9999 0.0910 0.0231 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608-0.5103 ( 3910 PWs) bands (ev):
-76.1664 -76.1664 -63.1586 -63.1586 -41.8649 -41.8642 -40.1334 -40.1329
-40.1324 -40.1320 -32.9339 -32.9331 -31.7315 -31.7305 -31.7299 -31.7297
5.9643 5.9643 9.8295 9.8305 10.4158 10.4164 11.6255 11.6282
12.4263 12.4348 13.1383 13.1441 13.3917 13.3969 13.4794 13.4963
13.8703 13.9603 14.0805 14.0948 14.1146 14.1699 14.5275 14.5529
15.4262 15.4341 15.6000 15.6149 15.7692 15.8159 16.0042 16.0176
16.1713 16.2145 16.5157 16.5268
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 0.9998 0.9994 0.0193 0.0006 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608-0.3572 ( 3902 PWs) bands (ev):
-76.1662 -76.1662 -63.1577 -63.1577 -41.8647 -41.8642 -40.1332 -40.1327
-40.1324 -40.1320 -32.9337 -32.9331 -31.7312 -31.7307 -31.7295 -31.7295
5.5503 5.5503 9.6200 9.6202 11.0631 11.0643 11.6154 11.6175
12.6181 12.6256 13.0885 13.0996 13.2032 13.2057 13.4028 13.4207
13.8257 13.8395 14.0387 14.0779 14.2599 14.2905 14.6593 14.6715
15.5076 15.5111 15.6305 15.6568 15.7445 15.7685 15.9778 15.9834
16.5431 16.5479 17.2089 17.2207
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 0.9981 0.9871 0.1082 0.0204 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.6495 0.1531 ( 3903 PWs) bands (ev):
-76.1663 -76.1663 -63.1578 -63.1578 -41.8646 -41.8642 -40.1331 -40.1326
-40.1323 -40.1322 -32.9336 -32.9332 -31.7313 -31.7310 -31.7293 -31.7292
5.7007 5.7007 9.0664 9.0664 11.1931 11.1939 11.5739 11.5740
12.8747 12.8802 13.0736 13.0809 13.1764 13.1770 13.6164 13.6296
13.6994 13.7086 14.1400 14.1453 14.2188 14.2222 14.4711 14.4826
15.6199 15.6236 15.6739 15.6913 15.8136 15.8196 15.8495 15.8520
16.2050 16.2063 17.9126 17.9145
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
0.9991 0.9989 0.9560 0.8581 0.0008 0.0005 0.0001 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.6495 0.3062 ( 3896 PWs) bands (ev):
-76.1661 -76.1661 -63.1570 -63.1570 -41.8646 -41.8642 -40.1330 -40.1325
-40.1322 -40.1322 -32.9336 -32.9331 -31.7312 -31.7309 -31.7293 -31.7292
5.5533 5.5533 9.2613 9.2614 11.2802 11.2805 11.4475 11.4498
12.8253 12.8344 13.1183 13.1230 13.1586 13.1597 13.5136 13.5275
13.7330 13.7423 14.1099 14.1362 14.3109 14.3120 14.4720 14.4924
15.6305 15.6359 15.6800 15.6814 15.7314 15.7351 15.9977 15.9998
16.3601 16.3633 17.9633 17.9641
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
0.9981 0.9972 0.9326 0.9259 0.2405 0.1949 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.6495 0.4593 ( 3902 PWs) bands (ev):
-76.1662 -76.1662 -63.1577 -63.1577 -41.8647 -41.8642 -40.1332 -40.1327
-40.1324 -40.1320 -32.9337 -32.9331 -31.7312 -31.7307 -31.7295 -31.7295
5.5503 5.5503 9.6200 9.6202 11.0631 11.0643 11.6154 11.6175
12.6181 12.6256 13.0885 13.0996 13.2032 13.2057 13.4028 13.4207
13.8257 13.8395 14.0387 14.0779 14.2599 14.2905 14.6593 14.6715
15.5076 15.5111 15.6305 15.6568 15.7445 15.7685 15.9778 15.9834
16.5431 16.5479 17.2089 17.2207
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 0.9981 0.9871 0.1082 0.0204 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.6495 0.6124 ( 3924 PWs) bands (ev):
-76.1668 -76.1668 -63.1603 -63.1603 -41.8649 -41.8644 -40.1332 -40.1329
-40.1326 -40.1322 -32.9338 -32.9332 -31.7314 -31.7309 -31.7296 -31.7296
5.7211 5.7211 9.5745 9.5749 11.2969 11.2989 11.8263 11.8291
12.5491 12.5603 12.9569 12.9617 13.1230 13.1277 13.3878 13.3936
13.7112 13.7359 14.1872 14.2170 14.2333 14.2717 14.8420 14.8447
15.2441 15.2485 15.6117 15.6432 15.7020 15.7315 15.8736 15.8806
16.3370 16.3411 16.5419 16.5514
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 0.9995 0.9952 0.7336 0.2397 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.6495-0.4593 ( 3919 PWs) bands (ev):
-76.1667 -76.1667 -63.1597 -63.1597 -41.8648 -41.8644 -40.1332 -40.1330
-40.1326 -40.1322 -32.9338 -32.9333 -31.7316 -31.7311 -31.7296 -31.7295
5.9651 5.9651 9.4362 9.4366 11.3292 11.3309 12.0872 12.0872
12.3883 12.3895 12.9278 12.9402 13.1472 13.1555 13.4014 13.4051
13.5429 13.5597 14.3193 14.3204 14.3662 14.3699 14.9295 14.9297
15.0240 15.0257 15.5315 15.5488 15.6765 15.6817 15.8024 15.8029
16.0733 16.0851 16.2845 16.2889
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 0.9472 0.9247 0.0017 0.0017
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.6495-0.3062 ( 3908 PWs) bands (ev):
-76.1664 -76.1664 -63.1583 -63.1583 -41.8648 -41.8643 -40.1332 -40.1331
-40.1325 -40.1320 -32.9338 -32.9332 -31.7316 -31.7310 -31.7297 -31.7296
6.1009 6.1009 9.5421 9.5430 11.1030 11.1049 11.6562 11.6565
12.5176 12.5235 13.0832 13.0887 13.1968 13.2050 13.3616 13.3671
13.6094 13.6389 14.2118 14.2256 14.4182 14.4244 14.8342 14.8430
15.1399 15.1430 15.5160 15.5416 15.7406 15.7531 15.7728 15.7959
16.0130 16.0311 16.0318 16.0602
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 0.1388 0.0607 0.0149 0.0028
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.6495-0.1531 ( 3906 PWs) bands (ev):
-76.1663 -76.1663 -63.1580 -63.1580 -41.8648 -41.8642 -40.1333 -40.1330
-40.1325 -40.1319 -32.9339 -32.9331 -31.7315 -31.7306 -31.7298 -31.7296
6.0499 6.0500 9.7387 9.7399 10.5572 10.5579 11.6876 11.6901
12.4161 12.4251 13.1493 13.1584 13.2780 13.2868 13.4703 13.4816
13.7870 13.8485 14.0923 14.1255 14.2345 14.2469 14.6608 14.6690
15.4011 15.4088 15.5530 15.5811 15.7471 15.7667 15.8601 15.8747
16.1135 16.1324 16.2444 16.2600
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 0.9999 0.0910 0.0231 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1250-0.6495 0.0000 ( 3906 PWs) bands (ev):
-76.1664 -76.1664 -63.1582 -63.1582 -41.8648 -41.8642 -40.1334 -40.1328
-40.1324 -40.1321 -32.9338 -32.9331 -31.7314 -31.7308 -31.7296 -31.7295
5.8909 5.8909 9.3324 9.3327 10.8232 10.8242 11.6418 11.6434
12.5955 12.6003 13.1513 13.1697 13.1937 13.2001 13.6680 13.7061
13.8239 13.8654 14.0266 14.0912 14.1155 14.1870 14.5190 14.5331
15.5448 15.5515 15.6236 15.6436 15.7278 15.7633 15.8380 15.8632
16.1792 16.1821 17.0915 17.1011
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 0.9989 0.9951 0.2922 0.0294 0.0001 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.7217 0.1021 ( 3905 PWs) bands (ev):
-76.1663 -76.1663 -63.1580 -63.1580 -41.8647 -41.8642 -40.1331 -40.1329
-40.1325 -40.1320 -32.9338 -32.9331 -31.7314 -31.7308 -31.7297 -31.7295
5.8023 5.8023 9.4891 9.4895 10.8947 10.8953 11.9256 11.9262
12.4753 12.4779 13.0439 13.0519 13.2178 13.2269 13.4942 13.4975
13.7733 13.8001 14.1122 14.1234 14.2086 14.2177 14.7422 14.7503
15.4428 15.4445 15.5838 15.6008 15.7469 15.7471 15.8392 15.8409
16.2340 16.2363 16.7135 16.7236
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 0.9999 0.9998 0.0925 0.0910 0.0001 0.0001
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.7217 0.2552 ( 3902 PWs) bands (ev):
-76.1662 -76.1662 -63.1577 -63.1577 -41.8647 -41.8642 -40.1332 -40.1327
-40.1324 -40.1320 -32.9337 -32.9331 -31.7312 -31.7307 -31.7295 -31.7295
5.5503 5.5503 9.6200 9.6202 11.0631 11.0643 11.6154 11.6175
12.6181 12.6256 13.0885 13.0996 13.2032 13.2057 13.4028 13.4207
13.8257 13.8395 14.0387 14.0779 14.2599 14.2905 14.6593 14.6715
15.5076 15.5111 15.6305 15.6567 15.7445 15.7685 15.9778 15.9834
16.5431 16.5479 17.2089 17.2207
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 0.9981 0.9871 0.1082 0.0204 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.7217 0.4082 ( 3891 PWs) bands (ev):
-76.1659 -76.1659 -63.1564 -63.1564 -41.8646 -41.8641 -40.1332 -40.1325
-40.1321 -40.1321 -32.9337 -32.9330 -31.7311 -31.7305 -31.7295 -31.7294
5.4458 5.4458 9.8213 9.8216 10.9982 10.9984 11.4452 11.4483
12.5622 12.5696 13.1282 13.1341 13.2561 13.2578 13.4660 13.4823
13.7575 13.7659 14.0033 14.0520 14.3644 14.3698 14.5373 14.5677
15.5394 15.5410 15.6690 15.6787 15.7281 15.7324 16.1456 16.1463
16.8518 16.8623 17.0341 17.0358
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 0.9688 0.9386 0.2881 0.2283 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.7217-0.3572 ( 3906 PWs) bands (ev):
-76.1663 -76.1663 -63.1580 -63.1580 -41.8648 -41.8642 -40.1333 -40.1330
-40.1325 -40.1319 -32.9339 -32.9331 -31.7315 -31.7306 -31.7298 -31.7296
6.0499 6.0500 9.7387 9.7399 10.5572 10.5579 11.6876 11.6901
12.4161 12.4251 13.1493 13.1584 13.2780 13.2868 13.4703 13.4816
13.7870 13.8485 14.0923 14.1255 14.2345 14.2469 14.6608 14.6690
15.4011 15.4088 15.5530 15.5811 15.7471 15.7667 15.8601 15.8747
16.1135 16.1324 16.2444 16.2600
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 0.9999 0.0910 0.0231 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.7217-0.2041 ( 3884 PWs) bands (ev):
-76.1656 -76.1656 -63.1553 -63.1553 -41.8647 -41.8640 -40.1332 -40.1330
-40.1324 -40.1317 -32.9339 -32.9330 -31.7315 -31.7304 -31.7299 -31.7298
6.1506 6.1506 10.1652 10.1952 10.1966 10.2244 11.3753 11.3753
12.4812 12.4889 13.2101 13.2150 13.2706 13.2848 13.4420 13.4509
13.7752 13.8654 14.0052 14.0670 14.3511 14.3567 14.6555 14.6630
15.5299 15.5360 15.6049 15.6423 15.6953 15.7130 15.7151 15.7484
15.9286 15.9586 16.0144 16.0605
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 0.9997 0.9955 0.8187 0.5510 0.5119 0.0833
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5774 0.0510 ( 3912 PWs) bands (ev):
-76.1665 -76.1665 -63.1589 -63.1589 -41.8649 -41.8642 -40.1334 -40.1329
-40.1324 -40.1321 -32.9339 -32.9331 -31.7314 -31.7306 -31.7298 -31.7295
5.9052 5.9053 9.5481 9.5484 10.5949 10.5951 11.6702 11.6727
12.4772 12.4806 13.0750 13.0812 13.3970 13.4039 13.6972 13.7060
13.7740 13.8074 14.0633 14.1048 14.1432 14.1659 14.4563 14.4936
15.4728 15.4731 15.5686 15.5739 15.7719 15.8033 16.0554 16.0591
16.1680 16.1889 16.7837 16.7888
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 0.0159 0.0016 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5774 0.2041 ( 3906 PWs) bands (ev):
-76.1664 -76.1664 -63.1582 -63.1582 -41.8648 -41.8642 -40.1334 -40.1328
-40.1324 -40.1321 -32.9338 -32.9331 -31.7314 -31.7308 -31.7296 -31.7295
5.8909 5.8909 9.3324 9.3327 10.8232 10.8242 11.6418 11.6434
12.5955 12.6003 13.1513 13.1697 13.1937 13.2001 13.6680 13.7061
13.8239 13.8654 14.0266 14.0912 14.1155 14.1870 14.5190 14.5331
15.5448 15.5515 15.6236 15.6436 15.7278 15.7633 15.8380 15.8632
16.1792 16.1821 17.0915 17.1011
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 0.9989 0.9951 0.2921 0.0294 0.0001 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5774 0.5103 ( 3910 PWs) bands (ev):
-76.1664 -76.1664 -63.1586 -63.1586 -41.8649 -41.8642 -40.1334 -40.1329
-40.1324 -40.1320 -32.9339 -32.9331 -31.7315 -31.7305 -31.7299 -31.7297
5.9643 5.9643 9.8295 9.8305 10.4158 10.4164 11.6255 11.6282
12.4263 12.4348 13.1383 13.1441 13.3917 13.3969 13.4794 13.4963
13.8703 13.9603 14.0805 14.0948 14.1145 14.1699 14.5275 14.5529
15.4262 15.4341 15.6000 15.6149 15.7692 15.8159 16.0042 16.0176
16.1713 16.2145 16.5157 16.5268
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 0.9998 0.9994 0.0193 0.0006 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5774-0.5613 ( 3906 PWs) bands (ev):
-76.1663 -76.1663 -63.1580 -63.1580 -41.8648 -41.8642 -40.1333 -40.1330
-40.1325 -40.1319 -32.9339 -32.9331 -31.7315 -31.7306 -31.7298 -31.7296
6.0499 6.0500 9.7387 9.7399 10.5572 10.5579 11.6876 11.6901
12.4161 12.4251 13.1493 13.1584 13.2780 13.2868 13.4703 13.4816
13.7870 13.8485 14.0923 14.1255 14.2345 14.2469 14.6608 14.6690
15.4011 15.4088 15.5530 15.5811 15.7471 15.7667 15.8601 15.8747
16.1135 16.1324 16.2444 16.2600
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 0.9999 0.0910 0.0231 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5774-0.4082 ( 3907 PWs) bands (ev):
-76.1664 -76.1664 -63.1583 -63.1583 -41.8649 -41.8642 -40.1333 -40.1330
-40.1325 -40.1320 -32.9339 -32.9331 -31.7315 -31.7307 -31.7299 -31.7296
6.0907 6.0908 9.7731 9.7747 10.4051 10.4062 12.0434 12.0463
12.1627 12.1634 13.0945 13.1011 13.3547 13.3649 13.5243 13.5257
13.7314 13.7638 14.1783 14.1924 14.2377 14.2577 14.6175 14.6335
15.3352 15.3363 15.4533 15.4716 15.8092 15.8530 16.0082 16.0678
16.1120 16.1481 16.2770 16.2822
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 0.0010 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 15.7158 ev
! total energy = -558.85687851 Ry
Harris-Foulkes estimate = -558.85687852 Ry
estimated scf accuracy < 4.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -280.18745002 Ry
hartree contribution = 169.86399063 Ry
xc contribution = -89.28151423 Ry
ewald contribution = -359.25125685 Ry
smearing contrib. (-TS) = -0.00064804 Ry
convergence has been achieved in 27 iterations
Writing output data file MnFeCoGe.save
init_run : 7.80s CPU 4.14s WALL ( 1 calls)
electrons : 474.44s CPU 248.09s WALL ( 1 calls)
Called by init_run:
wfcinit : 7.14s CPU 3.76s WALL ( 1 calls)
potinit : 0.06s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 400.16s CPU 208.93s WALL ( 27 calls)
sum_band : 69.50s CPU 36.59s WALL ( 27 calls)
v_of_rho : 0.18s CPU 0.10s WALL ( 28 calls)
v_h : 0.02s CPU 0.01s WALL ( 28 calls)
v_xc : 0.16s CPU 0.09s WALL ( 28 calls)
newd : 4.50s CPU 2.39s WALL ( 28 calls)
mix_rho : 0.16s CPU 0.08s WALL ( 27 calls)
Called by c_bands:
init_us_2 : 1.57s CPU 0.74s WALL ( 3575 calls)
cegterg : 387.10s CPU 202.33s WALL ( 1755 calls)
Called by sum_band:
sum_band:bec : 7.11s CPU 3.60s WALL ( 1755 calls)
addusdens : 0.79s CPU 0.52s WALL ( 27 calls)
Called by *egterg:
h_psi : 281.77s CPU 148.64s WALL ( 5192 calls)
s_psi : 7.70s CPU 3.86s WALL ( 5192 calls)
g_psi : 0.32s CPU 0.16s WALL ( 3372 calls)
cdiaghg : 76.12s CPU 38.89s WALL ( 5127 calls)
cegterg:over : 8.76s CPU 4.57s WALL ( 3372 calls)
cegterg:upda : 6.51s CPU 3.31s WALL ( 3372 calls)
cegterg:last : 3.00s CPU 1.56s WALL ( 1755 calls)
cdiaghg:chol : 4.30s CPU 2.19s WALL ( 5127 calls)
cdiaghg:inve : 2.10s CPU 1.18s WALL ( 5127 calls)
cdiaghg:para : 4.02s CPU 2.02s WALL ( 10254 calls)
Called by h_psi:
h_psi:vloc : 252.20s CPU 133.32s WALL ( 5192 calls)
h_psi:vnl : 29.17s CPU 15.09s WALL ( 5192 calls)
add_vuspsi : 17.35s CPU 8.87s WALL ( 5192 calls)
General routines
calbec : 16.22s CPU 8.54s WALL ( 6947 calls)
fft : 0.38s CPU 0.20s WALL ( 528 calls)
fftw : 292.15s CPU 154.47s WALL ( 1014064 calls)
Parallel routines
fft_scatter : 138.32s CPU 73.04s WALL ( 1014592 calls)
PWSCF : 8m 6.90s CPU 4m19.72s WALL
This run was terminated on: 15:45:31 10Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=