Program PWSCF v.5.1.1 starts on 10Oct2015 at 22:48: 8 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 19 6 2112 445 76 Max 55 20 7 2119 470 80 Sum 2625 949 293 101521 22083 3727 bravais-lattice index = 14 lattice parameter (alat) = 7.5950 a.u. unit-cell volume = 435.5846 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.594976 celldm(2)= 1.000000 celldm(3)= 0.994248 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.002416 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.002416 0.999997 0.000000 ) a(3) = ( 0.000000 0.000000 0.994248 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.002416 -0.000000 ) b(2) = ( 0.000000 1.000003 -0.000000 ) b(3) = ( 0.000000 0.000000 1.005785 ) PseudoPot. # 1 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.86700 Ti( 1.00) 2 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 80 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1676309), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3352618), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5028927), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666672 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666672 0.1676309), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666672 0.3352618), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666672 -0.5028927), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333343 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333343 0.1676309), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333343 0.3352618), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333343 -0.5028927), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000015 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000015 0.1676309), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000015 0.3352618), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000015 -0.5028927), wk = 0.0046296 k( 17) = ( 0.1666667 0.0004026 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0004026 0.1676309), wk = 0.0185185 k( 19) = ( 0.1666667 0.0004026 0.3352618), wk = 0.0185185 k( 20) = ( 0.1666667 0.0004026 -0.5028927), wk = 0.0092593 k( 21) = ( 0.1666667 0.1670698 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1670698 0.1676309), wk = 0.0185185 k( 23) = ( 0.1666667 0.1670698 0.3352618), wk = 0.0185185 k( 24) = ( 0.1666667 0.1670698 -0.5028927), wk = 0.0092593 k( 25) = ( 0.1666667 0.3337369 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3337369 0.1676309), wk = 0.0185185 k( 27) = ( 0.1666667 0.3337369 0.3352618), wk = 0.0185185 k( 28) = ( 0.1666667 0.3337369 -0.5028927), wk = 0.0092593 k( 29) = ( 0.1666667 -0.4995989 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.4995989 0.1676309), wk = 0.0185185 k( 31) = ( 0.1666667 -0.4995989 0.3352618), wk = 0.0185185 k( 32) = ( 0.1666667 -0.4995989 -0.5028927), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3329317 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3329317 0.1676309), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3329317 0.3352618), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3329317 -0.5028927), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1662645 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1662645 0.1676309), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1662645 0.3352618), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1662645 -0.5028927), wk = 0.0092593 k( 41) = ( 0.3333333 0.0008052 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0008052 0.1676309), wk = 0.0185185 k( 43) = ( 0.3333333 0.0008052 0.3352618), wk = 0.0185185 k( 44) = ( 0.3333333 0.0008052 -0.5028927), wk = 0.0092593 k( 45) = ( 0.3333333 0.1674724 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1674724 0.1676309), wk = 0.0185185 k( 47) = ( 0.3333333 0.1674724 0.3352618), wk = 0.0185185 k( 48) = ( 0.3333333 0.1674724 -0.5028927), wk = 0.0092593 k( 49) = ( 0.3333333 0.3341395 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3341395 0.1676309), wk = 0.0185185 k( 51) = ( 0.3333333 0.3341395 0.3352618), wk = 0.0185185 k( 52) = ( 0.3333333 0.3341395 -0.5028927), wk = 0.0092593 k( 53) = ( 0.3333333 -0.4991963 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.4991963 0.1676309), wk = 0.0185185 k( 55) = ( 0.3333333 -0.4991963 0.3352618), wk = 0.0185185 k( 56) = ( 0.3333333 -0.4991963 -0.5028927), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3325291 -0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3325291 0.1676309), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3325291 0.3352618), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3325291 -0.5028927), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1658619 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1658619 0.1676309), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1658619 0.3352618), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1658619 -0.5028927), wk = 0.0092593 k( 65) = ( -0.5000000 -0.0012078 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.0012078 0.1676309), wk = 0.0092593 k( 67) = ( -0.5000000 -0.0012078 0.3352618), wk = 0.0092593 k( 68) = ( -0.5000000 -0.0012078 -0.5028927), wk = 0.0046296 k( 69) = ( -0.5000000 0.1654593 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1654593 0.1676309), wk = 0.0185185 k( 71) = ( -0.5000000 0.1654593 0.3352618), wk = 0.0185185 k( 72) = ( -0.5000000 0.1654593 -0.5028927), wk = 0.0092593 k( 73) = ( -0.5000000 0.3321265 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3321265 0.1676309), wk = 0.0185185 k( 75) = ( -0.5000000 0.3321265 0.3352618), wk = 0.0185185 k( 76) = ( -0.5000000 0.3321265 -0.5028927), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5012093 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5012093 0.1676309), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5012093 0.3352618), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5012093 -0.5028927), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 17) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0185185 k( 19) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593 k( 21) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0185185 k( 23) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 24) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0185185 k( 31) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 32) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 41) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0185185 k( 43) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593 k( 45) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0185185 k( 47) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 48) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 49) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 51) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 52) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 53) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0185185 k( 55) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 56) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 65) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 67) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 68) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 69) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0185185 k( 71) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 72) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 73) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0185185 k( 75) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 76) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 101521 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22083 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 124, 48) NL pseudopotentials 0.11 Mb ( 62, 111) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2119) G-vector shells 0.01 Mb ( 1069) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 124, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.16 Mb ( 111, 2, 48) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 39.98148, renormalised to 40.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 141.2 secs per-process dynamical memory: 54.4 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 156.9 secs total energy = -279.77773089 Ry Harris-Foulkes estimate = -280.80882103 Ry estimated scf accuracy < 2.31532453 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.79E-03, avg # of iterations = 3.9 total cpu time spent up to now is 173.6 secs total energy = -280.38063011 Ry Harris-Foulkes estimate = -280.49082236 Ry estimated scf accuracy < 0.33240355 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.31E-04, avg # of iterations = 1.8 total cpu time spent up to now is 184.8 secs total energy = -280.43678297 Ry Harris-Foulkes estimate = -280.43981452 Ry estimated scf accuracy < 0.02671612 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.68E-05, avg # of iterations = 4.2 total cpu time spent up to now is 203.4 secs total energy = -280.44291474 Ry Harris-Foulkes estimate = -280.45579028 Ry estimated scf accuracy < 0.02748027 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.68E-05, avg # of iterations = 4.1 total cpu time spent up to now is 222.4 secs total energy = -280.44176241 Ry Harris-Foulkes estimate = -280.46513584 Ry estimated scf accuracy < 0.08065817 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.68E-05, avg # of iterations = 1.9 total cpu time spent up to now is 234.9 secs total energy = -280.44974032 Ry Harris-Foulkes estimate = -280.45039034 Ry estimated scf accuracy < 0.00297458 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.44E-06, avg # of iterations = 4.1 total cpu time spent up to now is 254.7 secs total energy = -280.45290283 Ry Harris-Foulkes estimate = -280.45372422 Ry estimated scf accuracy < 0.00271702 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 1.0 total cpu time spent up to now is 264.6 secs total energy = -280.45297796 Ry Harris-Foulkes estimate = -280.45307566 Ry estimated scf accuracy < 0.00054595 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 4.0 total cpu time spent up to now is 281.5 secs total energy = -280.45319336 Ry Harris-Foulkes estimate = -280.45318772 Ry estimated scf accuracy < 0.00004855 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 1.1 total cpu time spent up to now is 291.4 secs total energy = -280.45318137 Ry Harris-Foulkes estimate = -280.45319547 Ry estimated scf accuracy < 0.00008475 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 1.0 total cpu time spent up to now is 301.4 secs total energy = -280.45317937 Ry Harris-Foulkes estimate = -280.45318435 Ry estimated scf accuracy < 0.00002999 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.50E-08, avg # of iterations = 2.0 total cpu time spent up to now is 312.5 secs total energy = -280.45318077 Ry Harris-Foulkes estimate = -280.45318139 Ry estimated scf accuracy < 0.00000717 Ry iteration # 13 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 3.9 total cpu time spent up to now is 326.0 secs total energy = -280.45318167 Ry Harris-Foulkes estimate = -280.45318141 Ry estimated scf accuracy < 0.00000250 Ry iteration # 14 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 2.1 total cpu time spent up to now is 337.3 secs total energy = -280.45318069 Ry Harris-Foulkes estimate = -280.45318179 Ry estimated scf accuracy < 0.00000334 Ry iteration # 15 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 4.0 total cpu time spent up to now is 352.2 secs total energy = -280.45318244 Ry Harris-Foulkes estimate = -280.45318159 Ry estimated scf accuracy < 0.00000146 Ry iteration # 16 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-09, avg # of iterations = 4.0 total cpu time spent up to now is 369.3 secs total energy = -280.45318141 Ry Harris-Foulkes estimate = -280.45318327 Ry estimated scf accuracy < 0.00001053 Ry iteration # 17 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-09, avg # of iterations = 1.6 total cpu time spent up to now is 379.9 secs total energy = -280.45317929 Ry Harris-Foulkes estimate = -280.45318165 Ry estimated scf accuracy < 0.00000422 Ry iteration # 18 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-09, avg # of iterations = 4.0 total cpu time spent up to now is 400.6 secs total energy = -280.45318036 Ry Harris-Foulkes estimate = -280.45318243 Ry estimated scf accuracy < 0.00000597 Ry iteration # 19 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-09, avg # of iterations = 4.0 total cpu time spent up to now is 418.1 secs total energy = -280.45318131 Ry Harris-Foulkes estimate = -280.45318129 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.54E-11, avg # of iterations = 4.2 total cpu time spent up to now is 439.1 secs total energy = -280.45318126 Ry Harris-Foulkes estimate = -280.45318136 Ry estimated scf accuracy < 0.00000031 Ry iteration # 21 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.54E-11, avg # of iterations = 4.0 total cpu time spent up to now is 457.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2781 PWs) bands (ev): -46.1785 -46.1785 -22.8690 -22.8690 -22.2196 -22.2196 -22.2032 -22.2032 -14.4805 -14.4805 -6.5706 -6.5706 -5.9129 -5.9129 -5.8871 -5.8871 -1.0226 -1.0226 0.8895 0.8895 0.8993 0.8993 7.8790 7.8790 8.0849 8.0849 8.1061 8.1061 9.0345 9.0345 9.0680 9.0680 9.1368 9.1368 9.8469 9.8469 9.9792 9.9792 10.0578 10.0578 12.2549 12.2549 12.3192 12.3192 12.5868 12.5868 14.4101 14.4101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1676 ( 2769 PWs) bands (ev): -46.1782 -46.1782 -22.8727 -22.8724 -22.2192 -22.2191 -22.2125 -22.2123 -14.4512 -14.4511 -6.5965 -6.5964 -5.9044 -5.9043 -5.8510 -5.8507 -0.9716 -0.9645 0.9379 0.9393 0.9762 0.9807 7.5692 7.5928 7.8874 7.9149 8.0048 8.0051 8.6472 8.6531 8.8111 8.8144 9.0544 9.0600 9.3617 9.4289 9.7168 9.7951 9.8239 9.8348 12.6166 12.6180 12.6702 12.6816 12.7724 12.7777 14.5278 14.5299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3353 ( 2769 PWs) bands (ev): -46.1777 -46.1777 -22.8803 -22.8801 -22.2310 -22.2307 -22.2179 -22.2179 -14.3913 -14.3911 -6.7270 -6.7266 -5.8871 -5.8871 -5.6794 -5.6793 -0.8670 -0.8604 1.0379 1.0385 1.1410 1.1458 6.7507 6.7552 7.6751 7.6805 7.7271 7.7289 8.1903 8.1921 8.4247 8.4651 8.7287 8.7579 8.8558 8.8579 9.3856 9.4019 9.5118 9.5165 12.6874 12.6875 13.4933 13.5007 13.5691 13.5754 14.5186 14.5223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5029 ( 2762 PWs) bands (ev): -46.1774 -46.1774 -22.8841 -22.8841 -22.2396 -22.2396 -22.2173 -22.2173 -14.3606 -14.3606 -6.8117 -6.8117 -5.8784 -5.8784 -5.5631 -5.5631 -0.8133 -0.8133 1.0904 1.0904 1.2278 1.2278 6.3449 6.3449 7.5350 7.5350 7.5555 7.5555 8.0226 8.0226 8.2217 8.2217 8.5958 8.5958 8.7961 8.7961 9.2409 9.2409 9.3736 9.3736 12.7236 12.7236 13.8891 13.8891 13.9510 13.9510 14.5076 14.5076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 2779 PWs) bands (ev): -46.1782 -46.1782 -22.8729 -22.8723 -22.2270 -22.2260 -22.2043 -22.2041 -14.4524 -14.4523 -6.5895 -6.5894 -5.9014 -5.9001 -5.8708 -5.8694 -0.9757 -0.9590 0.9364 0.9391 0.9734 0.9886 7.5439 7.5548 7.8891 7.9093 8.0074 8.0093 8.7610 8.7797 8.8031 8.8050 8.9500 8.9518 9.4347 9.4597 9.8123 9.8506 9.9006 9.9019 12.3079 12.3130 12.7523 12.7575 12.8717 12.8844 14.4359 14.4376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1676 ( 2759 PWs) bands (ev): -46.1779 -46.1779 -22.8764 -22.8758 -22.2269 -22.2260 -22.2130 -22.2127 -14.4255 -14.4254 -6.5735 -6.5727 -5.8972 -5.8940 -5.8536 -5.8513 -0.9465 -0.9284 0.9140 0.9362 1.0644 1.0764 7.3370 7.3497 7.6765 7.6950 7.8861 7.9083 8.2737 8.2879 8.5941 8.5984 8.9701 8.9932 9.1840 9.1945 9.6603 9.6923 9.7892 9.8059 12.7050 12.7213 12.8989 12.9076 13.0065 13.0143 14.7943 14.8000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3353 ( 2763 PWs) bands (ev): -46.1774 -46.1774 -22.8839 -22.8832 -22.2341 -22.2338 -22.2229 -22.2220 -14.3707 -14.3706 -6.6307 -6.6289 -5.8759 -5.8725 -5.7233 -5.7209 -0.8830 -0.8660 0.9843 1.0028 1.1443 1.1500 6.6740 6.6781 7.4075 7.4121 7.6392 7.6648 7.7039 7.7238 8.2538 8.2910 8.6529 8.6669 9.0826 9.1077 9.3397 9.3494 9.6082 9.6206 12.9356 12.9509 13.5217 13.5299 13.6274 13.6346 14.8906 14.8982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5029 ( 2758 PWs) bands (ev): -46.1772 -46.1772 -22.8877 -22.8870 -22.2422 -22.2419 -22.2230 -22.2220 -14.3427 -14.3427 -6.6895 -6.6876 -5.8617 -5.8587 -5.6217 -5.6195 -0.8488 -0.8342 1.0533 1.0655 1.1498 1.1502 6.2989 6.2995 7.3118 7.3135 7.4099 7.4100 7.5511 7.5556 8.1152 8.1634 8.7090 8.7547 8.8851 8.9055 9.2745 9.3015 9.4435 9.4494 12.9676 12.9825 13.9028 13.9073 13.9782 13.9821 14.8891 14.8966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2765 PWs) bands (ev): -46.1777 -46.1777 -22.8805 -22.8799 -22.2421 -22.2412 -22.2043 -22.2042 -14.3950 -14.3949 -6.7099 -6.7095 -5.8698 -5.8697 -5.7421 -5.7399 -0.8706 -0.8542 1.0317 1.0326 1.1462 1.1636 6.7331 6.7377 7.6729 7.6847 7.7278 7.7291 8.3559 8.3856 8.5150 8.5192 8.6324 8.6458 8.7382 8.7583 9.5980 9.6030 9.6633 9.6687 12.3852 12.3871 13.5201 13.5226 13.5719 13.5828 14.4325 14.4363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1676 ( 2760 PWs) bands (ev): -46.1775 -46.1775 -22.8839 -22.8832 -22.2428 -22.2419 -22.2124 -22.2120 -14.3732 -14.3731 -6.6148 -6.6132 -5.8514 -5.8487 -5.7826 -5.7784 -0.8830 -0.8648 0.9806 1.0025 1.1445 1.1598 6.6621 6.6684 7.4015 7.4174 7.6533 7.6940 7.7459 7.7821 8.2721 8.3051 8.6630 8.6768 9.0919 9.1179 9.4372 9.4519 9.6110 9.6419 12.7796 12.7916 13.5528 13.5687 13.6057 13.6231 14.8418 14.8480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3353 ( 2745 PWs) bands (ev): -46.1769 -46.1769 -22.8908 -22.8901 -22.2473 -22.2468 -22.2244 -22.2239 -14.3289 -14.3288 -6.4559 -6.4531 -5.8650 -5.8607 -5.7670 -5.7620 -0.9011 -0.8844 0.9238 0.9347 1.1341 1.1429 6.4488 6.4529 6.8175 6.8239 6.9821 6.9920 7.6519 7.6633 7.9290 7.9349 8.7054 8.7109 9.0593 9.0749 9.2870 9.2955 9.9504 9.9588 13.5121 13.5283 13.6354 13.6407 13.9134 13.9189 15.0983 15.1062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5029 ( 2762 PWs) bands (ev): -46.1767 -46.1767 -22.8945 -22.8938 -22.2522 -22.2521 -22.2277 -22.2270 -14.3063 -14.3063 -6.4106 -6.4073 -5.8504 -5.8462 -5.7382 -5.7363 -0.9068 -0.8930 0.8935 0.8942 1.1369 1.1479 6.1918 6.1931 6.5583 6.5611 6.7856 6.7884 7.5524 7.5540 7.8246 7.8490 8.7407 8.7413 9.1072 9.1251 9.2234 9.2290 10.0341 10.0396 13.6040 13.6170 13.9322 13.9353 14.1603 14.1621 15.1271 15.1348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2758 PWs) bands (ev): -46.1775 -46.1775 -22.8841 -22.8841 -22.2493 -22.2493 -22.2040 -22.2040 -14.3656 -14.3656 -6.7915 -6.7915 -5.8601 -5.8601 -5.6390 -5.6390 -0.8122 -0.8122 1.0814 1.0814 1.2442 1.2442 6.3454 6.3454 7.5479 7.5479 7.5594 7.5594 8.2008 8.2008 8.4194 8.4194 8.4273 8.4273 8.5764 8.5764 9.4953 9.4953 9.5681 9.5681 12.4253 12.4253 13.8710 13.8710 13.9392 13.9392 14.4260 14.4260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1676 ( 2758 PWs) bands (ev): -46.1772 -46.1772 -22.8875 -22.8872 -22.2503 -22.2501 -22.2119 -22.2115 -14.3465 -14.3464 -6.6681 -6.6661 -5.8361 -5.8331 -5.6971 -5.6956 -0.8453 -0.8367 1.0465 1.0587 1.1600 1.1622 6.3032 6.3069 7.2868 7.3079 7.4947 7.5201 7.5634 7.5673 8.1597 8.2014 8.6073 8.6451 9.0275 9.0517 9.3956 9.4159 9.4316 9.4348 12.8117 12.8232 13.8959 13.9106 13.9442 13.9593 14.8298 14.8338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3353 ( 2748 PWs) bands (ev): -46.1767 -46.1767 -22.8942 -22.8939 -22.2547 -22.2544 -22.2241 -22.2237 -14.3077 -14.3076 -6.3941 -6.3910 -5.8262 -5.8197 -5.7922 -5.7858 -0.9041 -0.8960 0.8917 0.8981 1.1381 1.1459 6.2080 6.2098 6.5450 6.5498 6.8147 6.8212 7.5771 7.5818 7.8011 7.8143 8.7728 8.7766 9.0798 9.0962 9.2614 9.2761 10.0332 10.0384 13.5673 13.5770 13.9483 13.9530 14.1354 14.1403 15.1073 15.1122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5029 ( 2744 PWs) bands (ev): -46.1764 -46.1764 -22.8976 -22.8976 -22.2587 -22.2587 -22.2279 -22.2279 -14.2879 -14.2879 -6.2308 -6.2308 -5.8771 -5.8771 -5.7954 -5.7954 -0.9294 -0.9294 0.8100 0.8100 1.1603 1.1603 6.0504 6.0504 6.2793 6.2793 6.5189 6.5189 7.5521 7.5521 7.6557 7.6557 8.6146 8.6146 9.2873 9.2873 9.4302 9.4302 10.2084 10.2084 13.9378 13.9378 13.9609 13.9609 14.3188 14.3188 15.1377 15.1377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0004-0.0000 ( 2779 PWs) bands (ev): -46.1782 -46.1782 -22.8729 -22.8723 -22.2270 -22.2260 -22.2043 -22.2041 -14.4524 -14.4523 -6.5895 -6.5894 -5.9014 -5.9001 -5.8708 -5.8694 -0.9757 -0.9590 0.9364 0.9391 0.9734 0.9886 7.5439 7.5548 7.8891 7.9093 8.0074 8.0093 8.7610 8.7797 8.8031 8.8050 8.9500 8.9518 9.4347 9.4597 9.8123 9.8506 9.9006 9.9020 12.3079 12.3130 12.7523 12.7575 12.8717 12.8844 14.4359 14.4376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0004 0.1676 ( 2759 PWs) bands (ev): -46.1779 -46.1779 -22.8764 -22.8758 -22.2269 -22.2260 -22.2130 -22.2127 -14.4255 -14.4254 -6.5735 -6.5727 -5.8972 -5.8940 -5.8536 -5.8513 -0.9465 -0.9284 0.9140 0.9362 1.0644 1.0764 7.3370 7.3497 7.6765 7.6950 7.8861 7.9084 8.2737 8.2879 8.5941 8.5984 8.9701 8.9932 9.1840 9.1945 9.6603 9.6923 9.7892 9.8059 12.7050 12.7213 12.8989 12.9076 13.0065 13.0143 14.7943 14.8000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0004 0.3353 ( 2763 PWs) bands (ev): -46.1774 -46.1774 -22.8839 -22.8832 -22.2341 -22.2338 -22.2229 -22.2220 -14.3707 -14.3706 -6.6307 -6.6289 -5.8759 -5.8725 -5.7233 -5.7209 -0.8830 -0.8660 0.9843 1.0028 1.1443 1.1500 6.6740 6.6781 7.4075 7.4121 7.6392 7.6648 7.7039 7.7238 8.2538 8.2910 8.6529 8.6669 9.0827 9.1077 9.3397 9.3494 9.6082 9.6206 12.9356 12.9509 13.5217 13.5299 13.6274 13.6346 14.8906 14.8982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0004-0.5029 ( 2758 PWs) bands (ev): -46.1772 -46.1772 -22.8877 -22.8870 -22.2422 -22.2419 -22.2230 -22.2220 -14.3427 -14.3427 -6.6895 -6.6876 -5.8617 -5.8587 -5.6217 -5.6195 -0.8488 -0.8342 1.0533 1.0655 1.1498 1.1502 6.2989 6.2995 7.3118 7.3134 7.4099 7.4100 7.5511 7.5556 8.1152 8.1634 8.7090 8.7547 8.8851 8.9055 9.2746 9.3015 9.4435 9.4494 12.9676 12.9824 13.9028 13.9073 13.9782 13.9821 14.8891 14.8966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1671-0.0000 ( 2762 PWs) bands (ev): -46.1780 -46.1780 -22.8761 -22.8761 -22.2320 -22.2320 -22.2063 -22.2063 -14.4266 -14.4266 -6.5679 -6.5679 -5.9063 -5.9063 -5.8575 -5.8575 -0.9340 -0.9340 0.9355 0.9355 1.0662 1.0662 7.3292 7.3292 7.7114 7.7114 7.9297 7.9297 8.2595 8.2595 8.5557 8.5557 9.1408 9.1408 9.1977 9.1977 9.6474 9.6474 9.7354 9.7354 12.6897 12.6897 12.8520 12.8520 13.0723 13.0723 14.7441 14.7441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1671 0.1676 ( 2753 PWs) bands (ev): -46.1777 -46.1777 -22.8797 -22.8794 -22.2314 -22.2314 -22.2158 -22.2155 -14.4018 -14.4017 -6.5260 -6.5249 -5.8903 -5.8900 -5.8547 -5.8539 -0.9372 -0.9321 0.8683 0.8685 1.1522 1.1567 7.1167 7.1186 7.6215 7.6259 7.6927 7.6988 8.2069 8.2087 8.2817 8.2834 8.6326 8.6390 9.3476 9.3526 9.5841 9.6001 9.6796 9.6832 12.9532 12.9633 13.0837 13.0871 13.1344 13.1372 15.4660 15.4683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1671 0.3353 ( 2754 PWs) bands (ev): -46.1772 -46.1772 -22.8869 -22.8866 -22.2343 -22.2339 -22.2299 -22.2298 -14.3511 -14.3510 -6.5292 -6.5279 -5.8549 -5.8547 -5.7499 -5.7488 -0.9249 -0.9203 0.8623 0.8625 1.1698 1.1740 6.5997 6.6048 7.2262 7.2313 7.5765 7.5781 7.7786 7.7906 7.9263 7.9317 8.4126 8.4154 9.2061 9.2078 9.4858 9.4970 9.5410 9.5430 13.2239 13.2262 13.6149 13.6189 13.6762 13.6802 15.4425 15.4447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1671-0.5029 ( 2752 PWs) bands (ev): -46.1769 -46.1769 -22.8905 -22.8905 -22.2428 -22.2428 -22.2294 -22.2294 -14.3253 -14.3253 -6.5659 -6.5659 -5.8369 -5.8369 -5.6535 -5.6535 -0.9110 -0.9110 0.9102 0.9102 1.1149 1.1149 6.2649 6.2649 7.1838 7.1838 7.4116 7.4116 7.5343 7.5343 7.8272 7.8272 8.5267 8.5267 9.1086 9.1086 9.3755 9.3755 9.4236 9.4236 13.2665 13.2665 13.9607 13.9607 14.0219 14.0219 15.4210 15.4210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3337-0.0000 ( 2760 PWs) bands (ev): -46.1775 -46.1775 -22.8836 -22.8835 -22.2457 -22.2456 -22.2080 -22.2079 -14.3741 -14.3741 -6.6138 -6.6123 -5.8656 -5.8654 -5.7785 -5.7775 -0.8722 -0.8647 1.0005 1.0065 1.1502 1.1542 6.6747 6.6760 7.4021 7.4224 7.6632 7.6977 7.7298 7.7368 8.2748 8.2756 8.7753 8.7814 9.2108 9.2115 9.3621 9.3629 9.5341 9.5403 12.8096 12.8108 13.5398 13.5416 13.6133 13.6144 14.8388 14.8408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3337 0.1676 ( 2759 PWs) bands (ev): -46.1772 -46.1772 -22.8870 -22.8867 -22.2456 -22.2454 -22.2169 -22.2165 -14.3535 -14.3534 -6.5133 -6.5108 -5.8398 -5.8320 -5.8082 -5.8004 -0.9253 -0.9161 0.8629 0.8660 1.1712 1.1834 6.6051 6.6081 7.2463 7.2505 7.5281 7.5362 7.7197 7.7256 8.0279 8.0335 8.5167 8.5223 9.3351 9.3591 9.3944 9.4097 9.5347 9.5487 13.0895 13.0977 13.6088 13.6143 13.6822 13.6870 15.4417 15.4451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3337 0.3353 ( 2758 PWs) bands (ev): -46.1767 -46.1767 -22.8938 -22.8935 -22.2477 -22.2474 -22.2317 -22.2313 -14.3114 -14.3113 -6.3415 -6.3380 -5.8343 -5.8325 -5.7625 -5.7598 -1.0091 -1.0003 0.7232 0.7256 1.0616 1.0749 6.4374 6.4407 6.8685 6.8814 7.0537 7.0654 7.5865 7.6493 7.8574 7.9459 8.1635 8.1922 9.2106 9.2234 9.4960 9.5155 9.9201 9.9248 13.7086 13.7186 13.7433 13.7487 13.9717 13.9763 15.8316 15.8342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3337-0.5029 ( 2760 PWs) bands (ev): -46.1765 -46.1765 -22.8973 -22.8972 -22.2516 -22.2516 -22.2357 -22.2356 -14.2900 -14.2900 -6.2883 -6.2857 -5.8135 -5.8109 -5.7211 -5.7205 -1.0413 -1.0342 0.6970 0.6986 0.9577 0.9670 6.1883 6.1894 6.8024 6.8046 6.8347 6.8434 7.5706 7.5753 7.7937 7.8239 8.1614 8.1669 9.2796 9.2828 9.4420 9.4571 10.0279 10.0297 13.7818 13.7822 14.0458 14.0480 14.2140 14.2154 15.8491 15.8497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4996 0.0000 ( 2764 PWs) bands (ev): -46.1773 -46.1773 -22.8878 -22.8871 -22.2534 -22.2524 -22.2082 -22.2080 -14.3475 -14.3474 -6.6687 -6.6656 -5.8463 -5.8455 -5.6970 -5.6962 -0.8519 -0.8201 1.0414 1.0715 1.1666 1.1759 6.3035 6.3057 7.1744 7.1889 7.5649 7.5663 7.5816 7.6063 8.2234 8.2242 8.6802 8.6805 9.2204 9.2208 9.2441 9.2500 9.3687 9.3750 12.8387 12.8391 13.8787 13.8787 13.9271 13.9360 14.8429 14.8465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4996 0.1676 ( 2760 PWs) bands (ev): -46.1770 -46.1770 -22.8910 -22.8902 -22.2536 -22.2526 -22.2167 -22.2163 -14.3290 -14.3289 -6.5437 -6.5403 -5.8191 -5.8142 -5.7284 -5.7245 -0.9261 -0.8944 0.8897 0.9272 1.1046 1.1459 6.2783 6.2815 7.0926 7.0959 7.4624 7.4679 7.5070 7.5138 7.9424 7.9696 8.6245 8.6323 9.2607 9.2690 9.3218 9.3274 9.4004 9.4037 13.1255 13.1338 13.9325 13.9386 13.9697 13.9790 15.4239 15.4294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4996 0.3353 ( 2761 PWs) bands (ev): -46.1765 -46.1765 -22.8976 -22.8969 -22.2558 -22.2550 -22.2312 -22.2307 -14.2913 -14.2913 -6.2692 -6.2655 -5.8079 -5.8019 -5.7590 -5.7539 -1.0543 -1.0249 0.6836 0.7075 0.9439 0.9834 6.2082 6.2103 6.7389 6.7631 6.8598 6.8775 7.4967 7.5552 7.7999 7.9094 8.2162 8.2615 9.3421 9.3681 9.3971 9.4239 10.0265 10.0305 13.7451 13.7519 14.0170 14.0242 14.1907 14.1946 15.8515 15.8578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4996-0.5029 ( 2748 PWs) bands (ev): -46.1762 -46.1762 -22.9010 -22.9003 -22.2587 -22.2583 -22.2361 -22.2357 -14.2722 -14.2722 -6.1070 -6.1053 -5.8356 -5.8343 -5.7566 -5.7539 -1.1089 -1.0815 0.6210 0.6238 0.8376 0.8733 6.0530 6.0533 6.5205 6.5213 6.7201 6.7226 7.5942 7.5973 7.7650 7.7761 8.0383 8.0392 9.4713 9.4780 9.5620 9.5635 10.2253 10.2259 14.0399 14.0485 14.0756 14.0761 14.3778 14.3780 15.8626 15.8680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3329 0.0000 ( 2758 PWs) bands (ev): -46.1775 -46.1775 -22.8842 -22.8829 -22.2466 -22.2446 -22.2082 -22.2077 -14.3743 -14.3741 -6.6115 -6.6081 -5.8752 -5.8703 -5.7730 -5.7706 -0.8952 -0.8469 0.9740 1.0086 1.1492 1.1719 6.6476 6.6523 7.2503 7.2648 7.7085 7.7170 7.8711 7.8957 8.2959 8.2967 8.7972 8.8025 9.1489 9.1500 9.3508 9.3526 9.6080 9.6197 12.8024 12.8059 13.5299 13.5339 13.5737 13.5892 14.8286 14.8315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3329 0.1676 ( 2759 PWs) bands (ev): -46.1772 -46.1772 -22.8875 -22.8862 -22.2465 -22.2445 -22.2170 -22.2164 -14.3536 -14.3534 -6.5102 -6.5078 -5.8568 -5.8449 -5.7941 -5.7848 -0.9483 -0.8999 0.8292 0.8833 1.1575 1.2026 6.5804 6.5866 7.1338 7.1396 7.5576 7.5615 7.8217 7.8577 7.9948 8.0625 8.5135 8.5283 9.3267 9.3330 9.4291 9.4592 9.5548 9.5780 13.0767 13.0865 13.6024 13.6178 13.6292 13.6444 15.4477 15.4537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3329 0.3353 ( 2755 PWs) bands (ev): -46.1767 -46.1767 -22.8943 -22.8930 -22.2482 -22.2469 -22.2317 -22.2313 -14.3115 -14.3114 -6.3385 -6.3368 -5.8431 -5.8328 -5.7583 -5.7512 -1.0320 -0.9868 0.6942 0.7355 1.0480 1.0899 6.4249 6.4307 6.8510 6.8701 7.0229 7.0286 7.5676 7.6071 7.8919 7.9404 8.2465 8.2754 9.2900 9.3012 9.4948 9.5060 9.9147 9.9228 13.6227 13.6411 13.7381 13.7459 13.9775 13.9824 15.8594 15.8691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3329-0.5029 ( 2760 PWs) bands (ev): -46.1765 -46.1765 -22.8979 -22.8966 -22.2518 -22.2514 -22.2362 -22.2350 -14.2901 -14.2901 -6.2871 -6.2840 -5.8144 -5.8093 -5.7209 -5.7157 -1.0638 -1.0218 0.6832 0.6907 0.9435 0.9819 6.1884 6.1898 6.7814 6.7862 6.8153 6.8226 7.4764 7.4806 7.8479 7.8646 8.2695 8.2726 9.3499 9.3560 9.4476 9.4523 10.0200 10.0254 13.6905 13.7077 14.0333 14.0368 14.2214 14.2244 15.8750 15.8851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1663-0.0000 ( 2761 PWs) bands (ev): -46.1780 -46.1780 -22.8767 -22.8755 -22.2330 -22.2310 -22.2067 -22.2060 -14.4267 -14.4266 -6.5655 -6.5640 -5.9222 -5.9149 -5.8475 -5.8444 -0.9572 -0.9165 0.9121 0.9335 1.0623 1.0866 7.3339 7.3477 7.5434 7.5742 7.9139 7.9246 8.3756 8.4049 8.5756 8.5773 9.0920 9.0935 9.2384 9.2578 9.6466 9.6587 9.7929 9.8163 12.6611 12.6787 12.8493 12.8666 12.9951 13.0155 14.7252 14.7266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1663 0.1676 ( 2754 PWs) bands (ev): -46.1777 -46.1777 -22.8802 -22.8789 -22.2324 -22.2303 -22.2160 -22.2153 -14.4019 -14.4017 -6.5231 -6.5229 -5.9087 -5.8965 -5.8451 -5.8373 -0.9591 -0.9177 0.8364 0.8806 1.1424 1.1756 7.0976 7.0986 7.5290 7.5435 7.6918 7.6960 8.2016 8.2160 8.3215 8.3376 8.6832 8.7014 9.3472 9.3543 9.6266 9.6506 9.7225 9.7339 12.9009 12.9261 13.0330 13.0484 13.1150 13.1250 15.4503 15.4544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1663 0.3353 ( 2758 PWs) bands (ev): -46.1772 -46.1772 -22.8875 -22.8861 -22.2345 -22.2337 -22.2310 -22.2289 -14.3512 -14.3511 -6.5285 -6.5259 -5.8602 -5.8527 -5.7470 -5.7432 -0.9474 -0.9080 0.8315 0.8698 1.1621 1.1893 6.5992 6.6008 7.2117 7.2195 7.4829 7.4953 7.6967 7.7426 7.9664 8.0268 8.4695 8.4922 9.3410 9.3436 9.4459 9.4655 9.5822 9.5959 13.0719 13.0945 13.5826 13.5906 13.7077 13.7153 15.5039 15.5153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1663-0.5029 ( 2756 PWs) bands (ev): -46.1769 -46.1769 -22.8912 -22.8899 -22.2432 -22.2424 -22.2306 -22.2283 -14.3253 -14.3253 -6.5661 -6.5631 -5.8392 -5.8339 -5.6533 -5.6484 -0.9347 -0.8983 0.8871 0.9049 1.1106 1.1285 6.2705 6.2713 7.1283 7.1326 7.3740 7.3764 7.4578 7.4692 7.9051 7.9321 8.5249 8.5304 9.3030 9.3234 9.3394 9.3559 9.4268 9.4362 13.1057 13.1281 13.9436 13.9504 14.0311 14.0373 15.4835 15.4952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0008-0.0000 ( 2765 PWs) bands (ev): -46.1777 -46.1777 -22.8805 -22.8799 -22.2421 -22.2412 -22.2043 -22.2042 -14.3950 -14.3949 -6.7099 -6.7094 -5.8697 -5.8696 -5.7422 -5.7400 -0.8706 -0.8542 1.0316 1.0326 1.1462 1.1636 6.7331 6.7376 7.6729 7.6847 7.7279 7.7291 8.3559 8.3856 8.5150 8.5192 8.6324 8.6458 8.7382 8.7583 9.5981 9.6030 9.6633 9.6688 12.3852 12.3871 13.5200 13.5226 13.5719 13.5828 14.4325 14.4363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0008 0.1676 ( 2760 PWs) bands (ev): -46.1775 -46.1775 -22.8839 -22.8832 -22.2428 -22.2419 -22.2124 -22.2120 -14.3732 -14.3731 -6.6147 -6.6132 -5.8514 -5.8487 -5.7827 -5.7784 -0.8830 -0.8648 0.9806 1.0025 1.1445 1.1598 6.6621 6.6684 7.4015 7.4174 7.6533 7.6940 7.7459 7.7821 8.2721 8.3050 8.6631 8.6768 9.0919 9.1179 9.4372 9.4520 9.6110 9.6419 12.7796 12.7916 13.5528 13.5687 13.6057 13.6231 14.8418 14.8480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0008 0.3353 ( 2745 PWs) bands (ev): -46.1769 -46.1769 -22.8908 -22.8901 -22.2473 -22.2468 -22.2244 -22.2239 -14.3289 -14.3288 -6.4559 -6.4531 -5.8651 -5.8608 -5.7670 -5.7620 -0.9011 -0.8844 0.9238 0.9347 1.1341 1.1429 6.4488 6.4529 6.8175 6.8238 6.9821 6.9920 7.6519 7.6632 7.9289 7.9349 8.7054 8.7110 9.0593 9.0750 9.2870 9.2955 9.9504 9.9588 13.5121 13.5283 13.6354 13.6407 13.9134 13.9189 15.0983 15.1062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0008-0.5029 ( 2762 PWs) bands (ev): -46.1767 -46.1767 -22.8945 -22.8938 -22.2522 -22.2521 -22.2277 -22.2270 -14.3063 -14.3063 -6.4106 -6.4073 -5.8505 -5.8462 -5.7382 -5.7363 -0.9068 -0.8930 0.8935 0.8942 1.1369 1.1479 6.1918 6.1931 6.5583 6.5611 6.7856 6.7884 7.5523 7.5539 7.8246 7.8490 8.7407 8.7414 9.1072 9.1251 9.2234 9.2290 10.0340 10.0396 13.6040 13.6170 13.9322 13.9353 14.1603 14.1621 15.1271 15.1348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1675-0.0000 ( 2760 PWs) bands (ev): -46.1775 -46.1775 -22.8836 -22.8835 -22.2457 -22.2456 -22.2080 -22.2079 -14.3741 -14.3741 -6.6138 -6.6123 -5.8656 -5.8654 -5.7786 -5.7775 -0.8722 -0.8647 1.0005 1.0065 1.1502 1.1542 6.6747 6.6759 7.4021 7.4224 7.6632 7.6977 7.7299 7.7368 8.2748 8.2755 8.7753 8.7814 9.2108 9.2115 9.3621 9.3629 9.5341 9.5403 12.8096 12.8108 13.5398 13.5416 13.6133 13.6144 14.8388 14.8408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1675 0.1676 ( 2759 PWs) bands (ev): -46.1772 -46.1772 -22.8870 -22.8867 -22.2456 -22.2454 -22.2169 -22.2165 -14.3535 -14.3534 -6.5133 -6.5108 -5.8398 -5.8319 -5.8082 -5.8004 -0.9253 -0.9161 0.8629 0.8660 1.1712 1.1834 6.6051 6.6081 7.2462 7.2505 7.5281 7.5362 7.7197 7.7256 8.0279 8.0335 8.5167 8.5223 9.3351 9.3591 9.3944 9.4098 9.5347 9.5487 13.0895 13.0977 13.6088 13.6143 13.6822 13.6870 15.4418 15.4451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1675 0.3353 ( 2758 PWs) bands (ev): -46.1767 -46.1767 -22.8938 -22.8935 -22.2477 -22.2474 -22.2317 -22.2313 -14.3114 -14.3113 -6.3415 -6.3380 -5.8344 -5.8326 -5.7625 -5.7598 -1.0091 -1.0004 0.7232 0.7256 1.0616 1.0749 6.4374 6.4407 6.8685 6.8814 7.0537 7.0654 7.5866 7.6493 7.8574 7.9459 8.1635 8.1922 9.2106 9.2234 9.4960 9.5156 9.9201 9.9247 13.7086 13.7186 13.7433 13.7487 13.9717 13.9763 15.8316 15.8342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1675-0.5029 ( 2760 PWs) bands (ev): -46.1765 -46.1765 -22.8973 -22.8972 -22.2516 -22.2516 -22.2357 -22.2356 -14.2900 -14.2900 -6.2883 -6.2857 -5.8136 -5.8109 -5.7211 -5.7205 -1.0413 -1.0342 0.6970 0.6986 0.9577 0.9670 6.1883 6.1894 6.8024 6.8046 6.8346 6.8434 7.5706 7.5753 7.7937 7.8239 8.1614 8.1670 9.2796 9.2828 9.4420 9.4571 10.0279 10.0296 13.7818 13.7822 14.0458 14.0480 14.2140 14.2154 15.8491 15.8497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3341-0.0000 ( 2740 PWs) bands (ev): -46.1770 -46.1770 -22.8904 -22.8904 -22.2561 -22.2561 -22.2123 -22.2123 -14.3320 -14.3320 -6.4405 -6.4405 -5.8890 -5.8890 -5.7872 -5.7872 -0.8801 -0.8801 0.9523 0.9523 1.1452 1.1452 6.4525 6.4525 6.8824 6.8824 6.9516 6.9516 7.7190 7.7190 7.8647 7.8647 8.9255 8.9255 8.9778 8.9778 9.3625 9.3625 9.8545 9.8545 13.4868 13.4868 13.6245 13.6245 13.8801 13.8801 15.1203 15.1203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3341 0.1676 ( 2753 PWs) bands (ev): -46.1768 -46.1768 -22.8938 -22.8935 -22.2555 -22.2555 -22.2219 -22.2215 -14.3135 -14.3135 -6.3250 -6.3230 -5.8560 -5.8559 -5.7777 -5.7761 -1.0021 -0.9943 0.7342 0.7343 1.0699 1.0791 6.4376 6.4412 6.9440 6.9445 6.9906 7.0050 7.6463 7.6695 7.8416 7.8451 8.2479 8.2566 9.3053 9.3076 9.5646 9.5656 9.8148 9.8154 13.6254 13.6292 13.7696 13.7710 13.9469 13.9481 15.9010 15.9046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3341 0.3353 ( 2760 PWs) bands (ev): -46.1762 -46.1762 -22.9004 -22.9001 -22.2542 -22.2542 -22.2401 -22.2397 -14.2761 -14.2760 -6.1059 -6.1020 -5.7881 -5.7870 -5.7357 -5.7330 -1.2086 -1.2013 0.4580 0.4584 0.7745 0.7819 6.3882 6.3936 6.8856 6.8893 6.9413 6.9415 7.3023 7.3192 7.7617 7.7719 7.9715 7.9723 9.6638 9.6642 9.7411 9.7452 9.9702 9.9705 14.0179 14.0235 14.0732 14.0771 14.1265 14.1278 16.9239 16.9276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3341-0.5029 ( 2762 PWs) bands (ev): -46.1760 -46.1760 -22.9037 -22.9037 -22.2536 -22.2536 -22.2488 -22.2488 -14.2571 -14.2571 -6.0179 -6.0179 -5.7496 -5.7496 -5.6864 -5.6864 -1.2950 -1.2950 0.3787 0.3787 0.5765 0.5765 6.1452 6.1452 6.7643 6.7643 6.9423 6.9423 7.2940 7.2940 7.7775 7.7775 8.0017 8.0017 9.6464 9.6464 9.9148 9.9148 10.0912 10.0912 14.1154 14.1154 14.2785 14.2785 14.3602 14.3602 16.8188 16.8188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4992 0.0000 ( 2758 PWs) bands (ev): -46.1768 -46.1768 -22.8945 -22.8938 -22.2629 -22.2618 -22.2137 -22.2134 -14.3106 -14.3105 -6.3865 -6.3807 -5.8556 -5.8489 -5.8064 -5.8024 -0.9022 -0.8687 0.8921 0.9487 1.1443 1.1609 6.2028 6.2036 6.4918 6.4920 6.9021 6.9074 7.5895 7.5897 7.8129 7.8135 8.8046 8.8049 9.1671 9.1759 9.3067 9.3116 9.9441 9.9460 13.5597 13.5613 13.8967 13.8983 14.1040 14.1092 15.1579 15.1583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4992 0.1676 ( 2770 PWs) bands (ev): -46.1765 -46.1765 -22.8977 -22.8969 -22.2624 -22.2612 -22.2231 -22.2226 -14.2933 -14.2932 -6.2595 -6.2540 -5.8244 -5.8152 -5.7811 -5.7724 -1.0470 -1.0127 0.6878 0.7381 0.9570 0.9790 6.2019 6.2035 6.6876 6.7067 6.9580 6.9766 7.5593 7.5883 7.8201 7.8505 8.1965 8.2026 9.4073 9.4178 9.4860 9.4930 9.9322 9.9345 13.7214 13.7275 14.0101 14.0151 14.1583 14.1633 15.9280 15.9318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4992 0.3353 ( 2761 PWs) bands (ev): -46.1760 -46.1760 -22.9041 -22.9033 -22.2613 -22.2602 -22.2410 -22.2404 -14.2582 -14.2582 -5.9905 -5.9859 -5.7755 -5.7675 -5.7083 -5.7005 -1.3102 -1.2787 0.3629 0.4011 0.5623 0.5902 6.1560 6.1579 6.7830 6.7954 6.9022 6.9036 7.2797 7.2916 7.8003 7.8190 8.0180 8.0287 9.7552 9.7572 9.8789 9.8825 10.0504 10.0524 14.1197 14.1238 14.2602 14.2642 14.3122 14.3150 16.9240 16.9310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4992-0.5029 ( 2752 PWs) bands (ev): -46.1758 -46.1758 -22.9074 -22.9067 -22.2612 -22.2602 -22.2490 -22.2488 -14.2404 -14.2404 -5.8466 -5.8423 -5.7491 -5.7454 -5.6711 -5.6677 -1.4291 -1.4015 0.2685 0.2754 0.3298 0.3671 6.0029 6.0033 6.5256 6.5261 6.8886 6.8909 7.4248 7.4324 7.8515 7.8536 8.0131 8.0135 9.9114 9.9116 9.9907 9.9930 10.2601 10.2613 14.3110 14.3154 14.3558 14.3571 14.5052 14.5059 16.7565 16.7666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3325-0.0000 ( 2748 PWs) bands (ev): -46.1770 -46.1770 -22.8911 -22.8898 -22.2572 -22.2551 -22.2127 -22.2121 -14.3321 -14.3320 -6.4383 -6.4313 -5.9006 -5.8984 -5.7820 -5.7787 -0.9115 -0.8535 0.9023 0.9871 1.1423 1.1582 6.4309 6.4365 6.6251 6.6300 7.2309 7.2446 7.6852 7.6867 7.9127 7.9139 8.9261 8.9374 8.9634 8.9647 9.3402 9.3435 9.8894 9.8904 13.4883 13.5056 13.5920 13.6095 13.8676 13.8788 15.1014 15.1016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3325 0.1676 ( 2756 PWs) bands (ev): -46.1768 -46.1768 -22.8943 -22.8930 -22.2566 -22.2544 -22.2221 -22.2213 -14.3136 -14.3135 -6.3211 -6.3156 -5.8748 -5.8635 -5.7714 -5.7617 -1.0301 -0.9724 0.6899 0.7663 1.0556 1.0957 6.4133 6.4168 6.7079 6.7295 7.2286 7.2357 7.6585 7.7102 7.8854 7.9043 8.1991 8.2125 9.2965 9.3044 9.5645 9.5804 9.8368 9.8446 13.6279 13.6406 13.7493 13.7618 13.9215 13.9327 15.8849 15.8884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3325 0.3353 ( 2766 PWs) bands (ev): -46.1763 -46.1763 -22.9010 -22.8996 -22.2554 -22.2531 -22.2404 -22.2396 -14.2762 -14.2761 -6.0999 -6.0993 -5.8083 -5.7895 -5.7299 -5.7165 -1.2361 -1.1828 0.4210 0.4791 0.7557 0.7994 6.3655 6.3661 6.8390 6.8575 6.9047 6.9058 7.3668 7.3823 7.7929 7.8194 7.9889 7.9947 9.7006 9.7076 9.7636 9.7646 9.9455 9.9482 14.0014 14.0136 14.0326 14.0434 14.1392 14.1434 16.8977 16.9091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3325-0.5029 ( 2754 PWs) bands (ev): -46.1760 -46.1760 -22.9044 -22.9030 -22.2547 -22.2524 -22.2491 -22.2484 -14.2572 -14.2571 -6.0171 -6.0152 -5.7510 -5.7472 -5.6869 -5.6806 -1.3244 -1.2758 0.3617 0.3716 0.5569 0.6001 6.1351 6.1364 6.7310 6.7330 6.9313 6.9315 7.2424 7.2753 7.8221 7.8546 8.0561 8.0607 9.6860 9.6873 9.9378 9.9462 10.0624 10.0646 14.0783 14.0895 14.2610 14.2638 14.3677 14.3707 16.8020 16.8166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1659-0.0000 ( 2758 PWs) bands (ev): -46.1775 -46.1775 -22.8842 -22.8829 -22.2466 -22.2446 -22.2082 -22.2077 -14.3743 -14.3741 -6.6114 -6.6081 -5.8752 -5.8702 -5.7731 -5.7706 -0.8952 -0.8469 0.9740 1.0086 1.1492 1.1719 6.6476 6.6522 7.2503 7.2648 7.7085 7.7170 7.8711 7.8957 8.2959 8.2967 8.7972 8.8025 9.1490 9.1500 9.3509 9.3526 9.6080 9.6197 12.8024 12.8059 13.5299 13.5339 13.5737 13.5892 14.8286 14.8315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1659 0.1676 ( 2759 PWs) bands (ev): -46.1772 -46.1772 -22.8875 -22.8862 -22.2465 -22.2445 -22.2170 -22.2164 -14.3536 -14.3534 -6.5102 -6.5078 -5.8568 -5.8449 -5.7941 -5.7848 -0.9483 -0.8999 0.8292 0.8833 1.1575 1.2026 6.5803 6.5866 7.1338 7.1396 7.5576 7.5615 7.8217 7.8577 7.9948 8.0625 8.5135 8.5283 9.3267 9.3330 9.4291 9.4592 9.5548 9.5780 13.0767 13.0865 13.6024 13.6178 13.6291 13.6444 15.4477 15.4537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1659 0.3353 ( 2755 PWs) bands (ev): -46.1767 -46.1767 -22.8943 -22.8930 -22.2482 -22.2469 -22.2317 -22.2313 -14.3115 -14.3114 -6.3385 -6.3368 -5.8431 -5.8329 -5.7583 -5.7512 -1.0320 -0.9868 0.6942 0.7355 1.0480 1.0899 6.4248 6.4307 6.8510 6.8701 7.0229 7.0286 7.5676 7.6071 7.8919 7.9404 8.2465 8.2754 9.2900 9.3012 9.4948 9.5060 9.9147 9.9227 13.6227 13.6411 13.7381 13.7459 13.9775 13.9824 15.8594 15.8691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1659-0.5029 ( 2760 PWs) bands (ev): -46.1765 -46.1765 -22.8979 -22.8966 -22.2518 -22.2514 -22.2362 -22.2350 -14.2901 -14.2901 -6.2871 -6.2840 -5.8144 -5.8093 -5.7209 -5.7157 -1.0638 -1.0218 0.6832 0.6907 0.9435 0.9819 6.1884 6.1898 6.7814 6.7862 6.8153 6.8226 7.4764 7.4806 7.8479 7.8646 8.2695 8.2726 9.3499 9.3560 9.4477 9.4523 10.0200 10.0254 13.6905 13.7077 14.0333 14.0368 14.2214 14.2244 15.8750 15.8851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0012 0.0000 ( 2758 PWs) bands (ev): -46.1775 -46.1775 -22.8841 -22.8841 -22.2493 -22.2493 -22.2040 -22.2040 -14.3656 -14.3656 -6.7914 -6.7914 -5.8601 -5.8601 -5.6391 -5.6391 -0.8122 -0.8122 1.0814 1.0814 1.2442 1.2442 6.3453 6.3453 7.5479 7.5479 7.5595 7.5595 8.2008 8.2008 8.4193 8.4193 8.4273 8.4273 8.5764 8.5764 9.4953 9.4953 9.5681 9.5681 12.4253 12.4253 13.8710 13.8710 13.9392 13.9392 14.4260 14.4260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0012 0.1676 ( 2758 PWs) bands (ev): -46.1772 -46.1772 -22.8875 -22.8872 -22.2503 -22.2501 -22.2119 -22.2115 -14.3465 -14.3464 -6.6681 -6.6661 -5.8360 -5.8331 -5.6971 -5.6956 -0.8453 -0.8367 1.0465 1.0587 1.1600 1.1622 6.3031 6.3068 7.2868 7.3078 7.4947 7.5201 7.5634 7.5673 8.1597 8.2014 8.6073 8.6451 9.0276 9.0517 9.3957 9.4159 9.4316 9.4348 12.8117 12.8232 13.8959 13.9106 13.9442 13.9593 14.8298 14.8338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0012 0.3353 ( 2748 PWs) bands (ev): -46.1767 -46.1767 -22.8942 -22.8939 -22.2547 -22.2544 -22.2241 -22.2237 -14.3077 -14.3076 -6.3941 -6.3909 -5.8262 -5.8197 -5.7922 -5.7858 -0.9041 -0.8960 0.8917 0.8981 1.1381 1.1459 6.2080 6.2098 6.5450 6.5498 6.8147 6.8212 7.5771 7.5818 7.8011 7.8143 8.7728 8.7766 9.0798 9.0963 9.2614 9.2762 10.0332 10.0383 13.5673 13.5770 13.9483 13.9530 14.1354 14.1403 15.1073 15.1122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0012-0.5029 ( 2744 PWs) bands (ev): -46.1764 -46.1764 -22.8976 -22.8976 -22.2587 -22.2587 -22.2279 -22.2279 -14.2879 -14.2879 -6.2307 -6.2307 -5.8771 -5.8771 -5.7954 -5.7954 -0.9295 -0.9295 0.8100 0.8100 1.1603 1.1603 6.0503 6.0503 6.2793 6.2793 6.5188 6.5188 7.5520 7.5520 7.6557 7.6557 8.6146 8.6146 9.2873 9.2873 9.4302 9.4302 10.2083 10.2083 13.9378 13.9378 13.9609 13.9609 14.3188 14.3188 15.1377 15.1377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1655 0.0000 ( 2764 PWs) bands (ev): -46.1773 -46.1773 -22.8878 -22.8871 -22.2534 -22.2524 -22.2082 -22.2080 -14.3475 -14.3474 -6.6687 -6.6656 -5.8462 -5.8454 -5.6971 -5.6963 -0.8519 -0.8201 1.0414 1.0715 1.1666 1.1759 6.3034 6.3056 7.1744 7.1889 7.5649 7.5664 7.5816 7.6063 8.2234 8.2241 8.6802 8.6805 9.2204 9.2209 9.2441 9.2500 9.3687 9.3750 12.8387 12.8391 13.8787 13.8787 13.9271 13.9360 14.8429 14.8465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1655 0.1676 ( 2760 PWs) bands (ev): -46.1770 -46.1770 -22.8910 -22.8902 -22.2536 -22.2526 -22.2167 -22.2163 -14.3290 -14.3289 -6.5437 -6.5403 -5.8190 -5.8141 -5.7284 -5.7246 -0.9261 -0.8944 0.8897 0.9272 1.1046 1.1459 6.2782 6.2815 7.0926 7.0959 7.4624 7.4679 7.5070 7.5138 7.9424 7.9696 8.6245 8.6323 9.2607 9.2690 9.3218 9.3274 9.4004 9.4037 13.1255 13.1338 13.9325 13.9385 13.9696 13.9790 15.4239 15.4294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1655 0.3353 ( 2761 PWs) bands (ev): -46.1765 -46.1765 -22.8976 -22.8969 -22.2558 -22.2550 -22.2312 -22.2307 -14.2913 -14.2913 -6.2691 -6.2654 -5.8079 -5.8020 -5.7590 -5.7539 -1.0543 -1.0249 0.6836 0.7075 0.9439 0.9834 6.2081 6.2103 6.7389 6.7631 6.8597 6.8774 7.4967 7.5552 7.7999 7.9094 8.2162 8.2615 9.3421 9.3681 9.3972 9.4239 10.0265 10.0305 13.7451 13.7519 14.0170 14.0242 14.1907 14.1946 15.8515 15.8578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1655-0.5029 ( 2748 PWs) bands (ev): -46.1762 -46.1762 -22.9010 -22.9003 -22.2587 -22.2583 -22.2361 -22.2357 -14.2722 -14.2722 -6.1070 -6.1052 -5.8357 -5.8344 -5.7566 -5.7539 -1.1089 -1.0815 0.6210 0.6238 0.8376 0.8733 6.0530 6.0533 6.5205 6.5213 6.7201 6.7226 7.5942 7.5973 7.7650 7.7761 8.0383 8.0392 9.4713 9.4780 9.5620 9.5636 10.2253 10.2259 14.0399 14.0485 14.0756 14.0761 14.3778 14.3780 15.8626 15.8680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3321 0.0000 ( 2758 PWs) bands (ev): -46.1768 -46.1768 -22.8945 -22.8938 -22.2629 -22.2618 -22.2137 -22.2134 -14.3106 -14.3105 -6.3865 -6.3807 -5.8556 -5.8489 -5.8064 -5.8025 -0.9022 -0.8687 0.8921 0.9487 1.1443 1.1609 6.2028 6.2036 6.4918 6.4920 6.9021 6.9074 7.5895 7.5897 7.8129 7.8134 8.8046 8.8049 9.1671 9.1759 9.3067 9.3116 9.9441 9.9460 13.5597 13.5613 13.8966 13.8983 14.1040 14.1092 15.1579 15.1583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3321 0.1676 ( 2770 PWs) bands (ev): -46.1765 -46.1765 -22.8977 -22.8969 -22.2624 -22.2612 -22.2231 -22.2226 -14.2933 -14.2932 -6.2595 -6.2539 -5.8244 -5.8152 -5.7811 -5.7724 -1.0470 -1.0127 0.6878 0.7381 0.9570 0.9790 6.2018 6.2034 6.6876 6.7067 6.9580 6.9767 7.5594 7.5883 7.8200 7.8505 8.1965 8.2026 9.4073 9.4178 9.4860 9.4930 9.9322 9.9345 13.7214 13.7275 14.0101 14.0151 14.1583 14.1633 15.9280 15.9318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3321 0.3353 ( 2761 PWs) bands (ev): -46.1760 -46.1760 -22.9041 -22.9033 -22.2613 -22.2602 -22.2410 -22.2404 -14.2582 -14.2582 -5.9905 -5.9858 -5.7755 -5.7675 -5.7083 -5.7004 -1.3102 -1.2787 0.3629 0.4011 0.5623 0.5902 6.1559 6.1578 6.7830 6.7954 6.9022 6.9036 7.2797 7.2916 7.8003 7.8190 8.0180 8.0287 9.7552 9.7572 9.8789 9.8825 10.0504 10.0524 14.1197 14.1238 14.2602 14.2642 14.3122 14.3150 16.9240 16.9310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3321-0.5029 ( 2752 PWs) bands (ev): -46.1758 -46.1758 -22.9074 -22.9067 -22.2612 -22.2602 -22.2490 -22.2488 -14.2404 -14.2404 -5.8466 -5.8422 -5.7491 -5.7454 -5.6711 -5.6677 -1.4291 -1.4015 0.2685 0.2754 0.3298 0.3671 6.0029 6.0033 6.5256 6.5261 6.8886 6.8910 7.4248 7.4324 7.8515 7.8536 8.0131 8.0135 9.9114 9.9116 9.9907 9.9930 10.2601 10.2613 14.3110 14.3154 14.3558 14.3571 14.5052 14.5059 16.7565 16.7666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5012 0.0000 ( 2736 PWs) bands (ev): -46.1765 -46.1765 -22.8976 -22.8976 -22.2679 -22.2679 -22.2151 -22.2151 -14.2919 -14.2919 -6.2002 -6.2002 -5.8854 -5.8854 -5.8660 -5.8660 -0.9105 -0.9105 0.8431 0.8431 1.1720 1.1720 6.0469 6.0469 6.2878 6.2878 6.5672 6.5672 7.5887 7.5887 7.6339 7.6339 8.6264 8.6264 9.3704 9.3704 9.5068 9.5068 10.1116 10.1116 13.8721 13.8721 13.9307 13.9307 14.2663 14.2663 15.2121 15.2121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5012 0.1676 ( 2752 PWs) bands (ev): -46.1763 -46.1763 -22.9008 -22.9005 -22.2672 -22.2672 -22.2247 -22.2243 -14.2752 -14.2752 -6.0678 -6.0655 -5.8407 -5.8390 -5.8290 -5.8261 -1.0878 -1.0742 0.6527 0.6532 0.8476 0.8631 6.0547 6.0566 6.5684 6.5691 6.7330 6.7374 7.6721 7.6741 7.7795 7.7809 7.9409 7.9423 9.5560 9.5562 9.6268 9.6287 10.1302 10.1303 13.9896 13.9919 14.0787 14.0798 14.3209 14.3210 15.9723 15.9761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5012 0.3353 ( 2756 PWs) bands (ev): -46.1758 -46.1758 -22.9072 -22.9068 -22.2660 -22.2659 -22.2430 -22.2426 -14.2415 -14.2414 -5.7984 -5.7853 -5.7527 -5.7480 -5.7360 -5.7289 -1.4173 -1.4038 0.2961 0.2981 0.3261 0.3383 6.0113 6.0121 6.5745 6.5748 6.8665 6.8677 7.4374 7.4427 7.8368 7.8422 7.9968 7.9979 10.0007 10.0014 10.0137 10.0146 10.1681 10.1689 14.3020 14.3034 14.4034 14.4050 14.4263 14.4288 16.9641 16.9724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5012-0.5029 ( 2800 PWs) bands (ev): -46.1755 -46.1755 -22.9105 -22.9105 -22.2654 -22.2654 -22.2520 -22.2520 -14.2244 -14.2244 -5.7140 -5.7140 -5.6944 -5.6944 -5.6228 -5.6228 -1.5707 -1.5707 0.1040 0.1040 0.1309 0.1309 5.8797 5.8797 6.5159 6.5159 6.5781 6.5781 7.5934 7.5934 8.0345 8.0345 8.0739 8.0739 10.1861 10.1861 10.2644 10.2644 10.2898 10.2898 14.4745 14.4745 14.4971 14.4971 14.5977 14.5977 16.8009 16.8010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0741 ev ! total energy = -280.45318129 Ry Harris-Foulkes estimate = -280.45318129 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -73.14430078 Ry hartree contribution = 60.62807661 Ry xc contribution = -61.47653239 Ry ewald contribution = -206.46042474 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file BaTiO3.save init_run : 7.59s CPU 35.32s WALL ( 1 calls) electrons : 310.17s CPU 316.70s WALL ( 1 calls) Called by init_run: wfcinit : 3.88s CPU 5.99s WALL ( 1 calls) potinit : 0.72s CPU 3.47s WALL ( 1 calls) Called by electrons: c_bands : 267.00s CPU 270.09s WALL ( 21 calls) sum_band : 36.96s CPU 38.00s WALL ( 21 calls) v_of_rho : 0.50s CPU 1.94s WALL ( 22 calls) v_h : 0.02s CPU 0.03s WALL ( 22 calls) v_xc : 0.47s CPU 1.24s WALL ( 22 calls) newd : 5.26s CPU 5.78s WALL ( 22 calls) mix_rho : 0.42s CPU 1.77s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.77s WALL ( 3440 calls) cegterg : 258.41s CPU 260.67s WALL ( 1680 calls) Called by sum_band: sum_band:bec : 3.43s CPU 4.11s WALL ( 1680 calls) addusdens : 2.46s CPU 2.49s WALL ( 21 calls) Called by *egterg: h_psi : 124.69s CPU 128.65s WALL ( 6821 calls) s_psi : 13.87s CPU 14.11s WALL ( 6821 calls) g_psi : 0.21s CPU 0.33s WALL ( 5061 calls) cdiaghg : 75.10s CPU 75.56s WALL ( 6741 calls) cegterg:over : 20.45s CPU 18.96s WALL ( 5061 calls) cegterg:upda : 1.80s CPU 3.45s WALL ( 5061 calls) cegterg:last : 0.94s CPU 1.55s WALL ( 1680 calls) Called by h_psi: h_psi:vloc : 97.23s CPU 100.08s WALL ( 6821 calls) h_psi:vnl : 27.29s CPU 28.22s WALL ( 6821 calls) add_vuspsi : 7.86s CPU 10.15s WALL ( 6821 calls) General routines calbec : 26.89s CPU 24.76s WALL ( 8501 calls) fft : 1.42s CPU 2.06s WALL ( 666 calls) ffts : 0.05s CPU 0.22s WALL ( 172 calls) fftw : 109.40s CPU 111.10s WALL ( 999112 calls) interpolate : 0.21s CPU 0.43s WALL ( 172 calls) Parallel routines fft_scatter : 81.34s CPU 80.18s WALL ( 999950 calls) PWSCF : 5m46.45s CPU 7m53.01s WALL This run was terminated on: 22:55:56 10Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=