Program PWSCF v.5.1.1 starts on 11Oct2015 at 1:11:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 2104 451 76 Max 55 20 7 2113 464 80 Sum 2621 949 293 101153 22039 3727 bravais-lattice index = 14 lattice parameter (alat) = 7.5838 a.u. unit-cell volume = 433.6577 (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)= 7.583824 celldm(2)= 1.000000 celldm(3)= 0.994222 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.002291 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.002291 0.999997 0.000000 ) a(3) = ( 0.000000 0.000000 0.994222 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.002291 -0.000000 ) b(2) = ( 0.000000 1.000003 -0.000000 ) b(3) = ( 0.000000 0.000000 1.005811 ) 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 0.1676352), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3352704), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5029057), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666671 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666671 0.1676352), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666671 0.3352704), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666671 -0.5029057), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333342 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333342 0.1676352), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333342 0.3352704), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333342 -0.5029057), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000013 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000013 0.1676352), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000013 0.3352704), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000013 -0.5029057), wk = 0.0046296 k( 17) = ( 0.1666667 0.0003818 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0003818 0.1676352), wk = 0.0185185 k( 19) = ( 0.1666667 0.0003818 0.3352704), wk = 0.0185185 k( 20) = ( 0.1666667 0.0003818 -0.5029057), wk = 0.0092593 k( 21) = ( 0.1666667 0.1670489 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1670489 0.1676352), wk = 0.0185185 k( 23) = ( 0.1666667 0.1670489 0.3352704), wk = 0.0185185 k( 24) = ( 0.1666667 0.1670489 -0.5029057), wk = 0.0092593 k( 25) = ( 0.1666667 0.3337160 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3337160 0.1676352), wk = 0.0185185 k( 27) = ( 0.1666667 0.3337160 0.3352704), wk = 0.0185185 k( 28) = ( 0.1666667 0.3337160 -0.5029057), wk = 0.0092593 k( 29) = ( 0.1666667 -0.4996196 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.4996196 0.1676352), wk = 0.0185185 k( 31) = ( 0.1666667 -0.4996196 0.3352704), wk = 0.0185185 k( 32) = ( 0.1666667 -0.4996196 -0.5029057), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3329524 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3329524 0.1676352), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3329524 0.3352704), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3329524 -0.5029057), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1662853 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1662853 0.1676352), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1662853 0.3352704), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1662853 -0.5029057), wk = 0.0092593 k( 41) = ( 0.3333333 0.0007635 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0007635 0.1676352), wk = 0.0185185 k( 43) = ( 0.3333333 0.0007635 0.3352704), wk = 0.0185185 k( 44) = ( 0.3333333 0.0007635 -0.5029057), wk = 0.0092593 k( 45) = ( 0.3333333 0.1674306 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1674306 0.1676352), wk = 0.0185185 k( 47) = ( 0.3333333 0.1674306 0.3352704), wk = 0.0185185 k( 48) = ( 0.3333333 0.1674306 -0.5029057), wk = 0.0092593 k( 49) = ( 0.3333333 0.3340977 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3340977 0.1676352), wk = 0.0185185 k( 51) = ( 0.3333333 0.3340977 0.3352704), wk = 0.0185185 k( 52) = ( 0.3333333 0.3340977 -0.5029057), wk = 0.0092593 k( 53) = ( 0.3333333 -0.4992378 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.4992378 0.1676352), wk = 0.0185185 k( 55) = ( 0.3333333 -0.4992378 0.3352704), wk = 0.0185185 k( 56) = ( 0.3333333 -0.4992378 -0.5029057), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3325707 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3325707 0.1676352), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3325707 0.3352704), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3325707 -0.5029057), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1659036 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1659036 0.1676352), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1659036 0.3352704), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1659036 -0.5029057), wk = 0.0092593 k( 65) = ( -0.5000000 -0.0011453 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.0011453 0.1676352), wk = 0.0092593 k( 67) = ( -0.5000000 -0.0011453 0.3352704), wk = 0.0092593 k( 68) = ( -0.5000000 -0.0011453 -0.5029057), wk = 0.0046296 k( 69) = ( -0.5000000 0.1655218 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1655218 0.1676352), wk = 0.0185185 k( 71) = ( -0.5000000 0.1655218 0.3352704), wk = 0.0185185 k( 72) = ( -0.5000000 0.1655218 -0.5029057), wk = 0.0092593 k( 73) = ( -0.5000000 0.3321889 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3321889 0.1676352), wk = 0.0185185 k( 75) = ( -0.5000000 0.3321889 0.3352704), wk = 0.0185185 k( 76) = ( -0.5000000 0.3321889 -0.5029057), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5011466 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5011466 0.1676352), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5011466 0.3352704), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5011466 -0.5029057), 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: 101153 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22039 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 ( 2106) G-vector shells 0.01 Mb ( 1080) 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 71.0 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 = 2.2 total cpu time spent up to now is 86.4 secs total energy = -279.77746339 Ry Harris-Foulkes estimate = -280.81126159 Ry estimated scf accuracy < 2.32165223 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.80E-03, avg # of iterations = 4.0 total cpu time spent up to now is 102.9 secs total energy = -280.38508714 Ry Harris-Foulkes estimate = -280.48949548 Ry estimated scf accuracy < 0.31453069 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.86E-04, avg # of iterations = 2.0 total cpu time spent up to now is 114.3 secs total energy = -280.43962460 Ry Harris-Foulkes estimate = -280.44240613 Ry estimated scf accuracy < 0.02577326 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.44E-05, avg # of iterations = 4.4 total cpu time spent up to now is 132.7 secs total energy = -280.44531570 Ry Harris-Foulkes estimate = -280.45725691 Ry estimated scf accuracy < 0.02569123 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.42E-05, avg # of iterations = 4.2 total cpu time spent up to now is 151.8 secs total energy = -280.44345914 Ry Harris-Foulkes estimate = -280.46759158 Ry estimated scf accuracy < 0.08445372 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.42E-05, avg # of iterations = 2.4 total cpu time spent up to now is 163.5 secs total energy = -280.45195239 Ry Harris-Foulkes estimate = -280.45246690 Ry estimated scf accuracy < 0.00284653 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.12E-06, avg # of iterations = 4.2 total cpu time spent up to now is 181.7 secs total energy = -280.45505180 Ry Harris-Foulkes estimate = -280.45537124 Ry estimated scf accuracy < 0.00168955 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.22E-06, avg # of iterations = 1.1 total cpu time spent up to now is 191.7 secs total energy = -280.45487411 Ry Harris-Foulkes estimate = -280.45508513 Ry estimated scf accuracy < 0.00081668 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 2.6 total cpu time spent up to now is 204.8 secs total energy = -280.45500269 Ry Harris-Foulkes estimate = -280.45500025 Ry estimated scf accuracy < 0.00007928 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 3.8 total cpu time spent up to now is 219.1 secs total energy = -280.45502867 Ry Harris-Foulkes estimate = -280.45501189 Ry estimated scf accuracy < 0.00007489 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 1.3 total cpu time spent up to now is 229.5 secs total energy = -280.45499916 Ry Harris-Foulkes estimate = -280.45503303 Ry estimated scf accuracy < 0.00015873 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 1.9 total cpu time spent up to now is 240.4 secs total energy = -280.45499738 Ry Harris-Foulkes estimate = -280.45500578 Ry estimated scf accuracy < 0.00004358 Ry iteration # 13 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 3.4 total cpu time spent up to now is 254.5 secs total energy = -280.45500244 Ry Harris-Foulkes estimate = -280.45500373 Ry estimated scf accuracy < 0.00000527 Ry iteration # 14 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 4.2 total cpu time spent up to now is 269.5 secs total energy = -280.45500339 Ry Harris-Foulkes estimate = -280.45500354 Ry estimated scf accuracy < 0.00000070 Ry iteration # 15 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 3.6 total cpu time spent up to now is 284.1 secs total energy = -280.45500345 Ry Harris-Foulkes estimate = -280.45500353 Ry estimated scf accuracy < 0.00000027 Ry iteration # 16 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.82E-10, avg # of iterations = 3.8 total cpu time spent up to now is 299.0 secs total energy = -280.45500352 Ry Harris-Foulkes estimate = -280.45500352 Ry estimated scf accuracy < 0.00000013 Ry iteration # 17 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-10, avg # of iterations = 2.7 total cpu time spent up to now is 311.6 secs total energy = -280.45500351 Ry Harris-Foulkes estimate = -280.45500354 Ry estimated scf accuracy < 0.00000015 Ry iteration # 18 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-10, avg # of iterations = 1.2 total cpu time spent up to now is 321.7 secs total energy = -280.45500352 Ry Harris-Foulkes estimate = -280.45500352 Ry estimated scf accuracy < 0.00000005 Ry iteration # 19 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 3.7 total cpu time spent up to now is 335.5 secs total energy = -280.45500351 Ry Harris-Foulkes estimate = -280.45500352 Ry estimated scf accuracy < 0.00000005 Ry iteration # 20 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 1.1 total cpu time spent up to now is 348.3 secs total energy = -280.45500351 Ry Harris-Foulkes estimate = -280.45500352 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.08E-11, avg # of iterations = 3.9 total cpu time spent up to now is 365.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -46.1197 -46.1197 -22.8088 -22.8088 -22.1593 -22.1593 -22.1429 -22.1429 -14.3981 -14.3981 -6.5174 -6.5174 -5.8669 -5.8669 -5.8310 -5.8310 -0.9383 -0.9383 0.9728 0.9728 0.9796 0.9796 7.9385 7.9385 8.1530 8.1530 8.1645 8.1645 9.1098 9.1098 9.1241 9.1241 9.2312 9.2312 9.9602 9.9602 10.0766 10.0766 10.1198 10.1198 12.3263 12.3263 12.4167 12.4167 12.4990 12.4990 14.4926 14.4926 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): -46.1194 -46.1194 -22.8128 -22.8121 -22.1588 -22.1588 -22.1526 -22.1518 -14.3680 -14.3680 -6.5448 -6.5421 -5.8581 -5.8580 -5.7986 -5.7953 -0.8832 -0.8830 1.0203 1.0205 1.0601 1.0642 7.6217 7.6426 7.9534 7.9730 8.0681 8.0698 8.8138 8.8151 8.8499 8.8504 9.0594 9.0661 9.4382 9.4970 9.8561 9.9055 9.9594 9.9713 12.5074 12.5165 12.7650 12.7738 12.8081 12.8170 14.5420 14.5444 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 ( 2761 PWs) bands (ev): -46.1188 -46.1188 -22.8205 -22.8198 -22.1711 -22.1703 -22.1576 -22.1576 -14.3066 -14.3065 -6.6773 -6.6750 -5.8403 -5.8402 -5.6290 -5.6259 -0.7777 -0.7771 1.1203 1.1205 1.2280 1.2333 6.8017 6.8065 7.7402 7.7416 7.7888 7.7907 8.4061 8.4402 8.4760 8.4875 8.7347 8.7439 8.8478 8.8667 9.5469 9.5625 9.6294 9.6338 12.5812 12.5835 13.5469 13.5552 13.6260 13.6331 14.5332 14.5375 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): -46.1186 -46.1186 -22.8242 -22.8242 -22.1797 -22.1797 -22.1571 -22.1571 -14.2751 -14.2751 -6.7627 -6.7627 -5.8313 -5.8313 -5.5117 -5.5117 -0.7265 -0.7265 1.1729 1.1729 1.3168 1.3168 6.3995 6.3995 7.6018 7.6018 7.6183 7.6183 8.2414 8.2414 8.3054 8.3054 8.6078 8.6078 8.7134 8.7134 9.4093 9.4093 9.5041 9.5041 12.6179 12.6179 13.9381 13.9381 14.0151 14.0151 14.5204 14.5204 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 ( 2753 PWs) bands (ev): -46.1194 -46.1194 -22.8127 -22.8122 -22.1667 -22.1659 -22.1438 -22.1436 -14.3692 -14.3692 -6.5388 -6.5368 -5.8474 -5.8439 -5.8202 -5.8192 -0.8824 -0.8821 1.0225 1.0230 1.0602 1.0629 7.6104 7.6226 7.9589 7.9715 8.0709 8.0724 8.8040 8.8199 8.8762 8.8778 9.0328 9.0381 9.5103 9.5341 9.8706 9.8899 9.9695 9.9852 12.3972 12.3997 12.8306 12.8348 12.8667 12.8760 14.5036 14.5053 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 ( 2748 PWs) bands (ev): -46.1191 -46.1191 -22.8164 -22.8156 -22.1667 -22.1659 -22.1530 -22.1522 -14.3417 -14.3416 -6.5226 -6.5192 -5.8437 -5.8402 -5.8046 -5.8013 -0.8548 -0.8489 1.0072 1.0090 1.1516 1.1571 7.3931 7.4095 7.7348 7.7540 7.9696 7.9762 8.3575 8.3698 8.6285 8.6315 9.0583 9.0842 9.2427 9.2478 9.7472 9.7830 9.8695 9.8942 12.7439 12.7645 12.9202 12.9288 13.0526 13.0634 14.8366 14.8419 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 ( 2747 PWs) bands (ev): -46.1186 -46.1186 -22.8239 -22.8231 -22.1743 -22.1735 -22.1626 -22.1619 -14.2855 -14.2855 -6.5799 -6.5767 -5.8262 -5.8230 -5.6731 -5.6693 -0.7952 -0.7808 1.0690 1.0856 1.2250 1.2418 6.7242 6.7294 7.4628 7.4713 7.7274 7.7573 7.7771 7.7986 8.3208 8.3557 8.7332 8.7432 9.1389 9.1622 9.4425 9.4496 9.6729 9.6850 12.9125 12.9256 13.5808 13.5899 13.6813 13.6892 14.9200 14.9262 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 ( 2742 PWs) bands (ev): -46.1183 -46.1183 -22.8276 -22.8272 -22.1822 -22.1820 -22.1627 -22.1620 -14.2568 -14.2568 -6.6390 -6.6373 -5.8121 -5.8095 -5.5709 -5.5691 -0.7646 -0.7444 1.1293 1.1559 1.2376 1.2393 6.3524 6.3533 7.3849 7.3868 7.4847 7.4878 7.6095 7.6099 8.2307 8.2804 8.7153 8.7494 9.0063 9.0276 9.3708 9.3977 9.4848 9.4928 12.9441 12.9564 13.9574 13.9622 14.0377 14.0423 14.9154 14.9209 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 ( 2750 PWs) bands (ev): -46.1189 -46.1189 -22.8206 -22.8201 -22.1822 -22.1816 -22.1439 -22.1438 -14.3103 -14.3103 -6.6637 -6.6621 -5.8150 -5.8147 -5.6821 -5.6801 -0.7762 -0.7754 1.1173 1.1175 1.2372 1.2410 6.7845 6.7872 7.7462 7.7464 7.7933 7.7944 8.4071 8.4425 8.5747 8.5819 8.6647 8.6695 8.8080 8.8338 9.6427 9.6451 9.7275 9.7321 12.4675 12.4686 13.6009 13.6055 13.6255 13.6312 14.5004 14.5036 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 ( 2748 PWs) bands (ev): -46.1186 -46.1186 -22.8241 -22.8233 -22.1831 -22.1822 -22.1523 -22.1514 -14.2880 -14.2880 -6.5678 -6.5650 -5.7943 -5.7911 -5.7271 -5.7232 -0.7946 -0.7796 1.0676 1.0855 1.2294 1.2453 6.7101 6.7161 7.4503 7.4667 7.7518 7.7755 7.8063 7.8157 8.2891 8.3234 8.7462 8.7560 9.1603 9.1837 9.5008 9.5200 9.6822 9.7095 12.8365 12.8503 13.6124 13.6289 13.6618 13.6790 14.9084 14.9148 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 ( 2734 PWs) bands (ev): -46.1181 -46.1181 -22.8311 -22.8303 -22.1879 -22.1870 -22.1644 -22.1636 -14.2427 -14.2427 -6.4065 -6.4021 -5.8077 -5.8035 -5.7160 -5.7124 -0.8146 -0.7964 1.0090 1.0209 1.2076 1.2420 6.4963 6.5007 6.8478 6.8541 7.0642 7.0754 7.7337 7.7437 7.9426 7.9468 8.7862 8.7942 9.1316 9.1441 9.3723 9.3813 10.0140 10.0154 13.5542 13.5715 13.6864 13.6918 13.9760 13.9815 15.1560 15.1634 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 ( 2742 PWs) bands (ev): -46.1178 -46.1178 -22.8346 -22.8342 -22.1925 -22.1925 -22.1675 -22.1670 -14.2197 -14.2197 -6.3586 -6.3557 -5.7944 -5.7906 -5.6892 -5.6873 -0.8217 -0.8032 0.9782 0.9799 1.2192 1.2413 6.2427 6.2443 6.6141 6.6164 6.8411 6.8427 7.6064 7.6076 7.8742 7.8928 8.8026 8.8041 9.1858 9.1987 9.3218 9.3278 10.0930 10.0946 13.6444 13.6551 13.9880 13.9910 14.2225 14.2243 15.1800 15.1862 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 ( 2754 PWs) bands (ev): -46.1187 -46.1187 -22.8244 -22.8244 -22.1898 -22.1898 -22.1436 -22.1436 -14.2802 -14.2802 -6.7470 -6.7470 -5.8060 -5.8060 -5.5733 -5.5733 -0.7249 -0.7249 1.1670 1.1670 1.3302 1.3302 6.3824 6.3824 7.6123 7.6123 7.6262 7.6262 8.2570 8.2570 8.4639 8.4639 8.4799 8.4799 8.6286 8.6286 9.5432 9.5432 9.6232 9.6232 12.5040 12.5040 13.9622 13.9622 13.9947 13.9947 14.4958 14.4958 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 ( 2752 PWs) bands (ev): -46.1184 -46.1184 -22.8280 -22.8273 -22.1910 -22.1904 -22.1518 -22.1509 -14.2607 -14.2607 -6.6228 -6.6210 -5.7816 -5.7789 -5.6335 -5.6314 -0.7639 -0.7431 1.1237 1.1538 1.2445 1.2492 6.3376 6.3415 7.3291 7.3464 7.5570 7.5812 7.6333 7.6353 8.1855 8.2321 8.6981 8.7286 9.0777 9.1022 9.4711 9.4791 9.4841 9.5104 12.8667 12.8799 13.9680 13.9906 13.9937 14.0168 14.9051 14.9108 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 ( 2744 PWs) bands (ev): -46.1179 -46.1179 -22.8348 -22.8341 -22.1956 -22.1948 -22.1642 -22.1633 -14.2210 -14.2210 -6.3469 -6.3434 -5.7614 -5.7539 -5.7435 -5.7375 -0.8219 -0.8028 0.9781 0.9823 1.2200 1.2400 6.2420 6.2439 6.5825 6.5843 6.8823 6.8877 7.6574 7.6591 7.8100 7.8256 8.8312 8.8339 9.1766 9.1986 9.3376 9.3659 10.0925 10.0959 13.6167 13.6279 13.9992 14.0030 14.2046 14.2091 15.1777 15.1839 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 ( 2732 PWs) bands (ev): -46.1176 -46.1176 -22.8380 -22.8380 -22.1993 -22.1993 -22.1678 -22.1678 -14.2008 -14.2008 -6.1812 -6.1812 -5.8151 -5.8151 -5.7470 -5.7470 -0.8417 -0.8417 0.8955 0.8955 1.2491 1.2491 6.0914 6.0914 6.3301 6.3301 6.5656 6.5656 7.6082 7.6082 7.6909 7.6909 8.6651 8.6651 9.3831 9.3831 9.5245 9.5245 10.2676 10.2676 13.9914 13.9914 14.0126 14.0126 14.3848 14.3848 15.2028 15.2028 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 ( 2753 PWs) bands (ev): -46.1194 -46.1194 -22.8127 -22.8122 -22.1667 -22.1659 -22.1438 -22.1436 -14.3692 -14.3692 -6.5388 -6.5368 -5.8474 -5.8439 -5.8202 -5.8192 -0.8824 -0.8821 1.0225 1.0230 1.0602 1.0629 7.6104 7.6226 7.9589 7.9715 8.0709 8.0724 8.8040 8.8200 8.8762 8.8778 9.0328 9.0381 9.5103 9.5341 9.8706 9.8899 9.9695 9.9852 12.3972 12.3997 12.8306 12.8348 12.8667 12.8760 14.5036 14.5053 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 ( 2748 PWs) bands (ev): -46.1191 -46.1191 -22.8164 -22.8156 -22.1667 -22.1659 -22.1530 -22.1522 -14.3417 -14.3416 -6.5226 -6.5192 -5.8437 -5.8402 -5.8046 -5.8013 -0.8548 -0.8489 1.0072 1.0090 1.1516 1.1571 7.3931 7.4095 7.7349 7.7540 7.9696 7.9762 8.3575 8.3698 8.6285 8.6315 9.0583 9.0842 9.2427 9.2478 9.7472 9.7830 9.8695 9.8942 12.7439 12.7645 12.9202 12.9288 13.0526 13.0634 14.8366 14.8419 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 ( 2747 PWs) bands (ev): -46.1186 -46.1186 -22.8239 -22.8231 -22.1743 -22.1735 -22.1626 -22.1619 -14.2855 -14.2855 -6.5799 -6.5767 -5.8262 -5.8230 -5.6731 -5.6693 -0.7952 -0.7808 1.0690 1.0856 1.2250 1.2418 6.7242 6.7294 7.4628 7.4713 7.7274 7.7573 7.7771 7.7986 8.3208 8.3557 8.7332 8.7432 9.1389 9.1622 9.4425 9.4496 9.6729 9.6850 12.9125 12.9256 13.5808 13.5899 13.6813 13.6892 14.9200 14.9262 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 ( 2742 PWs) bands (ev): -46.1183 -46.1183 -22.8276 -22.8272 -22.1822 -22.1820 -22.1627 -22.1620 -14.2568 -14.2568 -6.6390 -6.6373 -5.8121 -5.8095 -5.5709 -5.5691 -0.7646 -0.7444 1.1293 1.1559 1.2376 1.2393 6.3524 6.3533 7.3849 7.3868 7.4847 7.4878 7.6095 7.6099 8.2307 8.2804 8.7153 8.7494 9.0063 9.0275 9.3708 9.3977 9.4848 9.4928 12.9441 12.9564 13.9574 13.9622 14.0377 14.0423 14.9154 14.9209 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 0.1670-0.0000 ( 2750 PWs) bands (ev): -46.1192 -46.1192 -22.8166 -22.8157 -22.1728 -22.1713 -22.1463 -22.1458 -14.3427 -14.3426 -6.5173 -6.5136 -5.8598 -5.8533 -5.8012 -5.7994 -0.8494 -0.8490 1.0119 1.0141 1.1538 1.1566 7.3859 7.4101 7.6717 7.7026 7.9703 7.9797 8.3787 8.4019 8.6386 8.6402 9.1684 9.1723 9.2765 9.2950 9.6901 9.7016 9.8486 9.8736 12.7516 12.7599 12.9332 12.9415 13.0453 13.0614 14.8108 14.8122 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 0.1670 0.1676 ( 2745 PWs) bands (ev): -46.1189 -46.1189 -22.8202 -22.8190 -22.1722 -22.1706 -22.1560 -22.1550 -14.3173 -14.3172 -6.4744 -6.4697 -5.8432 -5.8365 -5.8015 -5.7976 -0.8561 -0.8445 0.9455 0.9463 1.2393 1.2487 7.1538 7.1635 7.6479 7.6641 7.7290 7.7454 8.2886 8.3052 8.3290 8.3467 8.7202 8.7348 9.4133 9.4200 9.6794 9.7157 9.7745 9.8035 12.9753 13.0010 13.1181 13.1244 13.1434 13.1552 15.5378 15.5445 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 0.1670 0.3353 ( 2752 PWs) bands (ev): -46.1184 -46.1184 -22.8275 -22.8264 -22.1745 -22.1736 -22.1708 -22.1693 -14.2654 -14.2654 -6.4765 -6.4721 -5.8072 -5.8014 -5.7006 -5.6952 -0.8538 -0.8233 0.9284 0.9500 1.2470 1.2776 6.6458 6.6494 7.2772 7.2810 7.5942 7.6106 7.8003 7.8079 8.0131 8.0622 8.5002 8.5166 9.3927 9.4018 9.5136 9.5240 9.6391 9.6480 13.1269 13.1452 13.6566 13.6625 13.7558 13.7625 15.5348 15.5426 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 0.1670-0.5029 ( 2746 PWs) bands (ev): -46.1181 -46.1181 -22.8312 -22.8303 -22.1832 -22.1826 -22.1703 -22.1687 -14.2390 -14.2390 -6.5134 -6.5105 -5.7885 -5.7839 -5.6051 -5.6012 -0.8481 -0.8056 0.9721 0.9986 1.1937 1.2198 6.3199 6.3213 7.2035 7.2045 7.4306 7.4357 7.5822 7.5832 7.9440 7.9840 8.5725 8.5793 9.3588 9.3731 9.3977 9.4134 9.4545 9.4971 13.1646 13.1824 14.0071 14.0100 14.0875 14.0914 15.5139 15.5223 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 = 0.1667 0.3337-0.0000 ( 2745 PWs) bands (ev): -46.1187 -46.1187 -22.8242 -22.8233 -22.1868 -22.1853 -22.1478 -22.1474 -14.2890 -14.2889 -6.5648 -6.5618 -5.8127 -5.8096 -5.7180 -5.7172 -0.7832 -0.7825 1.0810 1.0835 1.2415 1.2433 6.7024 6.7095 7.3819 7.3928 7.7561 7.7715 7.8416 7.8556 8.3441 8.3448 8.8450 8.8455 9.2113 9.2159 9.4054 9.4066 9.6579 9.6694 12.8841 12.8855 13.6176 13.6201 13.6515 13.6625 14.9085 14.9109 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 ( 2751 PWs) bands (ev): -46.1184 -46.1184 -22.8277 -22.8265 -22.1867 -22.1852 -22.1570 -22.1561 -14.2678 -14.2678 -6.4632 -6.4594 -5.7819 -5.7784 -5.7477 -5.7456 -0.8459 -0.8264 0.9357 0.9487 1.2577 1.2768 6.6323 6.6390 7.2291 7.2341 7.6131 7.6177 7.8503 7.8610 8.0435 8.0696 8.5691 8.5765 9.4023 9.4082 9.4848 9.5056 9.6159 9.6316 13.1473 13.1574 13.6758 13.6894 13.7060 13.7207 15.5225 15.5287 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 ( 2740 PWs) bands (ev): -46.1179 -46.1179 -22.8345 -22.8333 -22.1885 -22.1873 -22.1719 -22.1710 -14.2248 -14.2248 -6.2877 -6.2828 -5.7787 -5.7740 -5.7120 -5.7077 -0.9384 -0.9045 0.7966 0.8039 1.1352 1.1787 6.4683 6.4739 6.8966 6.9131 7.1057 7.1149 7.6701 7.7047 7.9168 7.9543 8.2548 8.2815 9.3523 9.3679 9.5736 9.5778 9.9753 9.9793 13.6977 13.7139 13.8139 13.8214 14.0388 14.0441 15.9291 15.9367 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 ( 2744 PWs) bands (ev): -46.1176 -46.1176 -22.8381 -22.8371 -22.1921 -22.1918 -22.1762 -22.1754 -14.2030 -14.2030 -6.2314 -6.2284 -5.7587 -5.7540 -5.6736 -5.6695 -0.9764 -0.9331 0.7683 0.7773 1.0283 1.0723 6.2355 6.2373 6.8429 6.8439 6.8741 6.8762 7.5829 7.5876 7.8802 7.9114 8.2532 8.2562 9.4297 9.4374 9.5133 9.5221 10.0801 10.0832 13.7789 13.7923 14.0986 14.0994 14.2816 14.2834 15.9465 15.9543 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 ( 2756 PWs) bands (ev): -46.1184 -46.1184 -22.8280 -22.8275 -22.1939 -22.1931 -22.1479 -22.1477 -14.2617 -14.2617 -6.6204 -6.6197 -5.7890 -5.7889 -5.6336 -5.6326 -0.7502 -0.7488 1.1433 1.1437 1.2529 1.2530 6.3397 6.3434 7.3040 7.3184 7.5464 7.5677 7.6220 7.6222 8.2701 8.2708 8.7280 8.7282 9.2713 9.2763 9.3056 9.3057 9.4389 9.4417 12.9190 12.9192 13.9689 13.9692 14.0055 14.0117 14.9180 14.9207 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 ( 2753 PWs) bands (ev): -46.1182 -46.1182 -22.8314 -22.8305 -22.1941 -22.1932 -22.1568 -22.1559 -14.2428 -14.2428 -6.4952 -6.4934 -5.7596 -5.7572 -5.6666 -5.6644 -0.8364 -0.8126 0.9814 0.9989 1.2022 1.2205 6.3138 6.3180 7.1572 7.1581 7.5040 7.5095 7.5713 7.5748 7.9707 7.9894 8.6788 8.6847 9.3364 9.3506 9.3878 9.3935 9.4513 9.4676 13.1890 13.1985 14.0101 14.0178 14.0459 14.0546 15.5019 15.5080 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 ( 2745 PWs) bands (ev): -46.1176 -46.1176 -22.8381 -22.8372 -22.1965 -22.1955 -22.1714 -22.1705 -14.2043 -14.2043 -6.2189 -6.2155 -5.7389 -5.7348 -5.7121 -5.7065 -0.9686 -0.9408 0.7709 0.7818 1.0317 1.0649 6.2412 6.2433 6.7636 6.7851 6.9399 6.9601 7.5944 7.6412 7.8353 7.9057 8.2585 8.2892 9.4296 9.4454 9.4859 9.5035 10.0849 10.0869 13.8029 13.8109 14.0961 14.1020 14.2600 14.2643 15.9355 15.9413 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 ( 2734 PWs) bands (ev): -46.1174 -46.1174 -22.8414 -22.8409 -22.1993 -22.1990 -22.1761 -22.1758 -14.1848 -14.1848 -6.0535 -6.0523 -5.7727 -5.7721 -5.7077 -5.7055 -1.0226 -0.9982 0.7036 0.7055 0.9216 0.9533 6.0921 6.0924 6.5681 6.5685 6.7766 6.7782 7.6895 7.6955 7.8212 7.8277 8.0251 8.0253 9.5635 9.5658 9.6440 9.6454 10.2851 10.2851 14.1194 14.1261 14.1378 14.1390 14.4433 14.4433 15.9492 15.9538 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 = 0.1667-0.3330 0.0000 ( 2747 PWs) bands (ev): -46.1187 -46.1187 -22.8238 -22.8237 -22.1860 -22.1860 -22.1477 -22.1476 -14.2893 -14.2893 -6.5620 -6.5612 -5.8103 -5.8089 -5.7189 -5.7185 -0.7852 -0.7838 1.0825 1.0838 1.2356 1.2363 6.7243 6.7261 7.4880 7.5035 7.6889 7.7019 7.7831 7.7836 8.3366 8.3367 8.8232 8.8237 9.2670 9.2698 9.4010 9.4017 9.6379 9.6397 12.8971 12.8981 13.6211 13.6226 13.6772 13.6777 14.9127 14.9139 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 = 0.1667-0.3330 0.1676 ( 2750 PWs) bands (ev): -46.1184 -46.1184 -22.8274 -22.8267 -22.1861 -22.1857 -22.1570 -22.1561 -14.2681 -14.2681 -6.4613 -6.4589 -5.7804 -5.7771 -5.7487 -5.7460 -0.8460 -0.8291 0.9360 0.9477 1.2546 1.2710 6.6531 6.6555 7.2788 7.2814 7.6086 7.6123 7.7841 7.7955 8.0405 8.0683 8.5666 8.5770 9.4283 9.4476 9.4658 9.4784 9.6061 9.6122 13.1542 13.1640 13.6788 13.6866 13.7393 13.7472 15.5186 15.5233 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 = 0.1667-0.3330 0.3353 ( 2744 PWs) bands (ev): -46.1179 -46.1179 -22.8343 -22.8336 -22.1883 -22.1875 -22.1720 -22.1711 -14.2250 -14.2250 -6.2885 -6.2845 -5.7770 -5.7740 -5.7094 -5.7065 -0.9306 -0.9146 0.7961 0.8049 1.1444 1.1613 6.4826 6.4853 6.9007 6.9165 7.1163 7.1251 7.6830 7.7305 7.9079 7.9591 8.2331 8.2486 9.3089 9.3143 9.5821 9.5888 9.9749 9.9782 13.7484 13.7621 13.8150 13.8249 14.0333 14.0384 15.9116 15.9149 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 = 0.1667-0.3330-0.5029 ( 2742 PWs) bands (ev): -46.1176 -46.1176 -22.8376 -22.8376 -22.1919 -22.1919 -22.1758 -22.1758 -14.2031 -14.2031 -6.2344 -6.2321 -5.7553 -5.7529 -5.6693 -5.6692 -0.9575 -0.9541 0.7746 0.7754 1.0426 1.0461 6.2396 6.2407 6.8513 6.8534 6.8860 6.8898 7.6199 7.6206 7.8860 7.8918 8.2196 8.2223 9.3854 9.3872 9.5131 9.5176 10.0822 10.0830 13.8372 13.8378 14.1051 14.1091 14.2747 14.2768 15.9290 15.9295 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 ( 2742 PWs) bands (ev): -46.1191 -46.1191 -22.8161 -22.8161 -22.1720 -22.1720 -22.1460 -22.1460 -14.3430 -14.3430 -6.5136 -6.5136 -5.8554 -5.8554 -5.8011 -5.8011 -0.8509 -0.8509 1.0127 1.0127 1.1509 1.1509 7.4048 7.4048 7.7585 7.7585 7.9840 7.9840 8.2979 8.2979 8.6315 8.6315 9.2074 9.2074 9.2717 9.2717 9.6866 9.6866 9.8337 9.8337 12.8306 12.8306 12.8791 12.8791 13.0949 13.0949 14.8190 14.8190 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 ( 2745 PWs) bands (ev): -46.1189 -46.1189 -22.8199 -22.8193 -22.1714 -22.1714 -22.1559 -22.1551 -14.3176 -14.3175 -6.4725 -6.4698 -5.8392 -5.8386 -5.8007 -5.7984 -0.8555 -0.8483 0.9446 0.9448 1.2381 1.2440 7.1697 7.1756 7.6867 7.6883 7.7492 7.7517 8.2763 8.2824 8.3191 8.3230 8.6981 8.7071 9.4494 9.4536 9.6556 9.6654 9.7602 9.7619 13.0256 13.0455 13.1208 13.1213 13.1593 13.1713 15.5285 15.5300 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 ( 2750 PWs) bands (ev): -46.1184 -46.1184 -22.8273 -22.8266 -22.1743 -22.1736 -22.1701 -22.1700 -14.2656 -14.2656 -6.4771 -6.4741 -5.8031 -5.8029 -5.6979 -5.6948 -0.8433 -0.8369 0.9377 0.9381 1.2573 1.2630 6.6499 6.6549 7.2781 7.2794 7.6245 7.6247 7.8441 7.8500 8.0319 8.0353 8.4922 8.4943 9.3399 9.3418 9.5006 9.5033 9.6185 9.6217 13.2232 13.2274 13.6806 13.6856 13.7273 13.7321 15.5028 15.5050 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 ( 2746 PWs) bands (ev): -46.1181 -46.1181 -22.8307 -22.8307 -22.1829 -22.1829 -22.1695 -22.1695 -14.2391 -14.2391 -6.5142 -6.5142 -5.7848 -5.7848 -5.6008 -5.6008 -0.8285 -0.8285 0.9855 0.9855 1.2033 1.2033 6.3204 6.3204 7.2217 7.2217 7.4789 7.4789 7.5751 7.5751 7.9551 7.9551 8.6193 8.6193 9.2248 9.2248 9.4093 9.4093 9.4703 9.4703 13.2656 13.2656 14.0208 14.0208 14.0787 14.0787 15.4797 15.4797 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 ( 2750 PWs) bands (ev): -46.1189 -46.1189 -22.8206 -22.8201 -22.1822 -22.1816 -22.1439 -22.1438 -14.3103 -14.3103 -6.6637 -6.6621 -5.8150 -5.8147 -5.6821 -5.6801 -0.7762 -0.7754 1.1173 1.1175 1.2372 1.2410 6.7845 6.7872 7.7462 7.7464 7.7932 7.7944 8.4071 8.4425 8.5747 8.5819 8.6647 8.6695 8.8080 8.8338 9.6427 9.6451 9.7275 9.7321 12.4675 12.4686 13.6009 13.6055 13.6255 13.6312 14.5004 14.5036 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 ( 2748 PWs) bands (ev): -46.1186 -46.1186 -22.8241 -22.8233 -22.1831 -22.1822 -22.1523 -22.1514 -14.2880 -14.2880 -6.5678 -6.5650 -5.7943 -5.7911 -5.7271 -5.7231 -0.7946 -0.7796 1.0676 1.0855 1.2294 1.2453 6.7101 6.7161 7.4503 7.4667 7.7518 7.7755 7.8063 7.8157 8.2891 8.3234 8.7462 8.7560 9.1603 9.1837 9.5008 9.5200 9.6822 9.7095 12.8365 12.8503 13.6124 13.6289 13.6618 13.6790 14.9084 14.9148 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 ( 2734 PWs) bands (ev): -46.1181 -46.1181 -22.8311 -22.8303 -22.1879 -22.1870 -22.1644 -22.1636 -14.2427 -14.2427 -6.4065 -6.4022 -5.8077 -5.8035 -5.7160 -5.7124 -0.8146 -0.7964 1.0090 1.0209 1.2076 1.2420 6.4963 6.5007 6.8478 6.8541 7.0642 7.0754 7.7337 7.7437 7.9426 7.9468 8.7862 8.7942 9.1316 9.1441 9.3723 9.3813 10.0140 10.0154 13.5542 13.5715 13.6864 13.6918 13.9760 13.9815 15.1560 15.1634 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 ( 2742 PWs) bands (ev): -46.1178 -46.1178 -22.8346 -22.8342 -22.1925 -22.1925 -22.1675 -22.1670 -14.2197 -14.2197 -6.3587 -6.3557 -5.7944 -5.7906 -5.6892 -5.6873 -0.8217 -0.8032 0.9782 0.9799 1.2192 1.2413 6.2427 6.2443 6.6141 6.6164 6.8411 6.8427 7.6064 7.6076 7.8742 7.8928 8.8026 8.8041 9.1857 9.1987 9.3218 9.3278 10.0931 10.0946 13.6444 13.6551 13.9880 13.9910 14.2225 14.2243 15.1800 15.1862 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 0.1674-0.0000 ( 2745 PWs) bands (ev): -46.1187 -46.1187 -22.8242 -22.8233 -22.1868 -22.1853 -22.1478 -22.1474 -14.2890 -14.2889 -6.5648 -6.5618 -5.8127 -5.8096 -5.7180 -5.7172 -0.7832 -0.7825 1.0810 1.0835 1.2415 1.2433 6.7024 6.7095 7.3819 7.3928 7.7561 7.7715 7.8416 7.8556 8.3441 8.3448 8.8450 8.8455 9.2113 9.2159 9.4054 9.4066 9.6579 9.6694 12.8841 12.8855 13.6176 13.6202 13.6515 13.6625 14.9085 14.9109 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 0.1674 0.1676 ( 2751 PWs) bands (ev): -46.1184 -46.1184 -22.8277 -22.8265 -22.1867 -22.1852 -22.1570 -22.1561 -14.2678 -14.2678 -6.4632 -6.4594 -5.7819 -5.7784 -5.7477 -5.7456 -0.8459 -0.8264 0.9357 0.9487 1.2577 1.2768 6.6323 6.6390 7.2291 7.2341 7.6131 7.6177 7.8503 7.8610 8.0435 8.0696 8.5690 8.5765 9.4023 9.4082 9.4848 9.5056 9.6159 9.6316 13.1473 13.1574 13.6758 13.6894 13.7060 13.7207 15.5225 15.5287 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 0.1674 0.3353 ( 2740 PWs) bands (ev): -46.1179 -46.1179 -22.8345 -22.8333 -22.1885 -22.1873 -22.1719 -22.1710 -14.2248 -14.2248 -6.2877 -6.2828 -5.7787 -5.7740 -5.7120 -5.7077 -0.9384 -0.9045 0.7966 0.8039 1.1352 1.1787 6.4683 6.4739 6.8966 6.9131 7.1057 7.1149 7.6701 7.7047 7.9168 7.9543 8.2548 8.2815 9.3522 9.3679 9.5736 9.5778 9.9753 9.9793 13.6977 13.7139 13.8139 13.8214 14.0388 14.0441 15.9291 15.9367 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 0.1674-0.5029 ( 2744 PWs) bands (ev): -46.1176 -46.1176 -22.8381 -22.8371 -22.1921 -22.1918 -22.1762 -22.1754 -14.2030 -14.2030 -6.2315 -6.2285 -5.7587 -5.7540 -5.6736 -5.6695 -0.9764 -0.9331 0.7683 0.7773 1.0283 1.0723 6.2355 6.2373 6.8429 6.8439 6.8741 6.8762 7.5829 7.5876 7.8802 7.9114 8.2532 8.2562 9.4297 9.4374 9.5133 9.5221 10.0801 10.0832 13.7789 13.7923 14.0986 14.0994 14.2816 14.2834 15.9465 15.9543 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 ( 2736 PWs) bands (ev): -46.1182 -46.1182 -22.8314 -22.8304 -22.1977 -22.1960 -22.1524 -22.1519 -14.2459 -14.2459 -6.3888 -6.3841 -5.8370 -5.8289 -5.7278 -5.7254 -0.7956 -0.7948 1.0283 1.0328 1.2339 1.2350 6.4911 6.4974 6.7383 6.7425 7.1692 7.1834 7.7371 7.7389 7.9510 7.9524 8.9805 8.9895 9.0276 9.0291 9.3801 9.3971 9.9577 9.9581 13.5749 13.5795 13.6884 13.6933 13.9560 13.9642 15.1925 15.1927 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 ( 2743 PWs) bands (ev): -46.1179 -46.1179 -22.8347 -22.8335 -22.1970 -22.1953 -22.1621 -22.1611 -14.2270 -14.2270 -6.2716 -6.2663 -5.8027 -5.7960 -5.7180 -5.7171 -0.9289 -0.9016 0.8001 0.8199 1.1476 1.1755 6.4685 6.4729 6.8136 6.8353 7.1899 7.1961 7.6629 7.7424 7.9036 7.9868 8.2740 8.2985 9.3586 9.3638 9.6132 9.6238 9.9097 9.9165 13.7256 13.7391 13.7999 13.8138 14.0164 14.0246 15.9734 15.9789 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 ( 2745 PWs) bands (ev): -46.1174 -46.1174 -22.8414 -22.8401 -22.1957 -22.1940 -22.1806 -22.1796 -14.1887 -14.1887 -6.0470 -6.0414 -5.7327 -5.7275 -5.6821 -5.6781 -1.1446 -1.1055 0.5284 0.5317 0.8369 0.8841 6.4072 6.4094 6.9217 6.9353 6.9543 6.9588 7.4003 7.4040 7.8254 7.8557 8.0299 8.0305 9.7687 9.7814 9.8171 9.8247 10.0112 10.0133 14.0822 14.0961 14.1428 14.1528 14.1881 14.1941 17.0816 17.0913 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 ( 2742 PWs) bands (ev): -46.1171 -46.1171 -22.8447 -22.8437 -22.1950 -22.1933 -22.1893 -22.1888 -14.1693 -14.1693 -5.9550 -5.9529 -5.6936 -5.6900 -5.6392 -5.6342 -1.2389 -1.1934 0.4432 0.4534 0.6366 0.6781 6.1808 6.1825 6.8002 6.8015 6.9840 6.9844 7.3060 7.3336 7.8388 7.8922 8.0718 8.0747 9.7682 9.7689 9.9881 9.9986 10.1320 10.1339 14.1861 14.1946 14.3435 14.3450 14.4199 14.4229 16.9621 16.9764 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 ( 2747 PWs) bands (ev): -46.1179 -46.1179 -22.8349 -22.8344 -22.2036 -22.2028 -22.1535 -22.1532 -14.2242 -14.2242 -6.3318 -6.3298 -5.7861 -5.7814 -5.7525 -5.7504 -0.8009 -0.8003 0.9982 1.0000 1.2389 1.2396 6.2481 6.2495 6.5676 6.5679 6.8801 6.8850 7.6361 7.6364 7.8552 7.8557 8.8673 8.8676 9.2053 9.2354 9.3464 9.3836 10.0262 10.0298 13.6468 13.6469 13.9830 13.9830 14.1963 14.1998 15.2457 15.2459 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 ( 2747 PWs) bands (ev): -46.1177 -46.1177 -22.8382 -22.8373 -22.2030 -22.2021 -22.1632 -22.1623 -14.2065 -14.2064 -6.2046 -6.2024 -5.7488 -5.7410 -5.7343 -5.7264 -0.9624 -0.9315 0.7823 0.7953 1.0352 1.0706 6.2461 6.2476 6.7583 6.7783 6.9387 6.9574 7.5889 7.6311 7.8535 7.9176 8.2669 8.2964 9.4596 9.4737 9.5380 9.5537 10.0150 10.0179 13.8002 13.8071 14.0822 14.0875 14.2549 14.2585 16.0131 16.0189 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 ( 2750 PWs) bands (ev): -46.1171 -46.1171 -22.8447 -22.8438 -22.2020 -22.2011 -22.1814 -22.1804 -14.1705 -14.1705 -5.9339 -5.9314 -5.7039 -5.7011 -5.6551 -5.6532 -1.2313 -1.1974 0.4489 0.4619 0.6350 0.6754 6.1924 6.1943 6.8068 6.8181 6.9618 6.9647 7.3222 7.3366 7.8516 7.8791 8.0782 8.0808 9.8178 9.8186 9.9564 9.9627 10.1139 10.1155 14.1950 14.2002 14.3594 14.3673 14.3798 14.3893 17.0306 17.0387 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 ( 2736 PWs) bands (ev): -46.1169 -46.1169 -22.8479 -22.8474 -22.2018 -22.2011 -22.1893 -22.1891 -14.1523 -14.1523 -5.7848 -5.7817 -5.6849 -5.6820 -5.6213 -5.6181 -1.3483 -1.3240 0.3456 0.3507 0.4049 0.4368 6.0429 6.0432 6.5751 6.5753 6.9246 6.9260 7.4750 7.4956 7.8879 7.9171 8.0587 8.0590 9.9966 9.9968 10.0552 10.0575 10.3205 10.3214 14.4236 14.4272 14.4336 14.4353 14.5664 14.5667 16.9033 16.9150 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 = 0.3333-0.3326 0.0000 ( 2736 PWs) bands (ev): -46.1182 -46.1182 -22.8309 -22.8309 -22.1968 -22.1968 -22.1522 -22.1522 -14.2463 -14.2463 -6.3845 -6.3845 -5.8286 -5.8286 -5.7306 -5.7306 -0.7971 -0.7971 1.0286 1.0286 1.2309 1.2309 6.5156 6.5156 6.9220 6.9220 6.9638 6.9638 7.7554 7.7554 7.9317 7.9317 8.9634 8.9634 9.0258 9.0258 9.4271 9.4271 9.9544 9.9544 13.6104 13.6104 13.6706 13.6706 13.9662 13.9662 15.2027 15.2027 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 = 0.3333-0.3326 0.1676 ( 2739 PWs) bands (ev): -46.1179 -46.1179 -22.8344 -22.8337 -22.1961 -22.1961 -22.1621 -22.1612 -14.2273 -14.2273 -6.2684 -6.2669 -5.7952 -5.7951 -5.7211 -5.7210 -0.9290 -0.9048 0.8077 0.8083 1.1440 1.1747 6.4923 6.4958 6.9553 6.9560 7.0374 7.0481 7.6879 7.6986 7.9173 7.9197 8.2944 8.3159 9.3602 9.3723 9.6255 9.6255 9.9110 9.9117 13.7227 13.7309 13.8159 13.8172 14.0332 14.0352 15.9838 15.9891 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 = 0.3333-0.3326 0.3353 ( 2744 PWs) bands (ev): -46.1174 -46.1174 -22.8411 -22.8404 -22.1948 -22.1948 -22.1805 -22.1797 -14.1889 -14.1889 -6.0481 -6.0446 -5.7264 -5.7259 -5.6812 -5.6798 -1.1380 -1.1147 0.5288 0.5297 0.8454 0.8717 6.4328 6.4344 6.9392 6.9487 6.9515 6.9527 7.3751 7.3765 7.8258 7.8421 8.0252 8.0283 9.7519 9.7533 9.8188 9.8214 10.0233 10.0242 14.0997 14.1101 14.1633 14.1665 14.1767 14.1812 17.0800 17.0834 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 = 0.3333-0.3326-0.5029 ( 2734 PWs) bands (ev): -46.1171 -46.1171 -22.8442 -22.8442 -22.1941 -22.1941 -22.1891 -22.1891 -14.1694 -14.1694 -5.9596 -5.9596 -5.6874 -5.6874 -5.6341 -5.6341 -1.2173 -1.2173 0.4501 0.4501 0.6530 0.6530 6.1927 6.1927 6.8358 6.8358 6.9509 6.9509 7.3355 7.3355 7.8521 7.8521 8.0644 8.0644 9.7404 9.7404 9.9954 9.9954 10.1343 10.1343 14.2125 14.2125 14.3575 14.3575 14.4110 14.4110 16.9762 16.9762 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 ( 2747 PWs) bands (ev): -46.1187 -46.1187 -22.8238 -22.8237 -22.1860 -22.1860 -22.1477 -22.1476 -14.2893 -14.2893 -6.5620 -6.5612 -5.8103 -5.8089 -5.7189 -5.7185 -0.7852 -0.7838 1.0825 1.0838 1.2356 1.2363 6.7243 6.7261 7.4880 7.5035 7.6889 7.7019 7.7830 7.7836 8.3366 8.3367 8.8231 8.8237 9.2670 9.2698 9.4010 9.4017 9.6379 9.6397 12.8971 12.8981 13.6211 13.6226 13.6772 13.6777 14.9127 14.9139 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 ( 2750 PWs) bands (ev): -46.1184 -46.1184 -22.8274 -22.8267 -22.1861 -22.1857 -22.1570 -22.1561 -14.2681 -14.2681 -6.4613 -6.4589 -5.7804 -5.7771 -5.7487 -5.7460 -0.8460 -0.8291 0.9360 0.9477 1.2546 1.2710 6.6531 6.6555 7.2788 7.2814 7.6086 7.6123 7.7841 7.7955 8.0405 8.0683 8.5666 8.5770 9.4283 9.4476 9.4658 9.4784 9.6061 9.6122 13.1542 13.1640 13.6788 13.6866 13.7393 13.7472 15.5186 15.5233 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 ( 2744 PWs) bands (ev): -46.1179 -46.1179 -22.8343 -22.8336 -22.1883 -22.1875 -22.1720 -22.1711 -14.2250 -14.2250 -6.2885 -6.2845 -5.7770 -5.7740 -5.7094 -5.7065 -0.9306 -0.9146 0.7961 0.8049 1.1444 1.1613 6.4826 6.4853 6.9007 6.9165 7.1163 7.1251 7.6830 7.7304 7.9079 7.9591 8.2331 8.2486 9.3089 9.3143 9.5821 9.5888 9.9749 9.9782 13.7484 13.7621 13.8150 13.8249 14.0333 14.0384 15.9116 15.9149 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 ( 2742 PWs) bands (ev): -46.1176 -46.1176 -22.8376 -22.8376 -22.1919 -22.1919 -22.1758 -22.1758 -14.2031 -14.2031 -6.2344 -6.2321 -5.7553 -5.7529 -5.6693 -5.6692 -0.9575 -0.9541 0.7746 0.7754 1.0426 1.0461 6.2396 6.2407 6.8513 6.8534 6.8860 6.8898 7.6198 7.6206 7.8860 7.8918 8.2196 8.2222 9.3854 9.3872 9.5131 9.5176 10.0822 10.0830 13.8372 13.8378 14.1051 14.1091 14.2747 14.2768 15.9290 15.9295 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 =-0.5000-0.0011 0.0000 ( 2754 PWs) bands (ev): -46.1187 -46.1187 -22.8244 -22.8244 -22.1898 -22.1898 -22.1436 -22.1436 -14.2802 -14.2802 -6.7470 -6.7470 -5.8060 -5.8060 -5.5733 -5.5733 -0.7249 -0.7249 1.1670 1.1670 1.3302 1.3302 6.3824 6.3824 7.6123 7.6123 7.6262 7.6262 8.2570 8.2570 8.4639 8.4639 8.4799 8.4799 8.6286 8.6286 9.5432 9.5432 9.6232 9.6232 12.5040 12.5040 13.9622 13.9622 13.9947 13.9947 14.4958 14.4958 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 =-0.5000-0.0011 0.1676 ( 2752 PWs) bands (ev): -46.1184 -46.1184 -22.8280 -22.8273 -22.1910 -22.1904 -22.1518 -22.1509 -14.2607 -14.2607 -6.6228 -6.6210 -5.7816 -5.7790 -5.6335 -5.6314 -0.7639 -0.7431 1.1237 1.1538 1.2445 1.2492 6.3376 6.3415 7.3291 7.3464 7.5570 7.5812 7.6332 7.6353 8.1855 8.2321 8.6980 8.7286 9.0776 9.1021 9.4711 9.4791 9.4841 9.5104 12.8667 12.8799 13.9680 13.9906 13.9937 14.0168 14.9051 14.9108 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 =-0.5000-0.0011 0.3353 ( 2744 PWs) bands (ev): -46.1179 -46.1179 -22.8348 -22.8341 -22.1956 -22.1948 -22.1642 -22.1633 -14.2210 -14.2210 -6.3470 -6.3434 -5.7614 -5.7539 -5.7435 -5.7375 -0.8219 -0.8028 0.9781 0.9823 1.2200 1.2400 6.2420 6.2439 6.5825 6.5843 6.8823 6.8877 7.6574 7.6591 7.8100 7.8256 8.8312 8.8339 9.1766 9.1986 9.3376 9.3658 10.0925 10.0959 13.6167 13.6279 13.9992 14.0030 14.2046 14.2092 15.1777 15.1839 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 =-0.5000-0.0011-0.5029 ( 2732 PWs) bands (ev): -46.1176 -46.1176 -22.8380 -22.8380 -22.1993 -22.1993 -22.1678 -22.1678 -14.2008 -14.2008 -6.1812 -6.1812 -5.8151 -5.8151 -5.7470 -5.7470 -0.8417 -0.8417 0.8955 0.8955 1.2491 1.2491 6.0914 6.0914 6.3302 6.3302 6.5656 6.5656 7.6082 7.6082 7.6909 7.6909 8.6651 8.6651 9.3831 9.3831 9.5244 9.5244 10.2676 10.2676 13.9914 13.9914 14.0126 14.0126 14.3848 14.3848 15.2028 15.2028 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 ( 2756 PWs) bands (ev): -46.1184 -46.1184 -22.8280 -22.8275 -22.1939 -22.1931 -22.1479 -22.1477 -14.2617 -14.2617 -6.6204 -6.6197 -5.7890 -5.7889 -5.6336 -5.6326 -0.7502 -0.7488 1.1433 1.1437 1.2529 1.2530 6.3397 6.3435 7.3040 7.3184 7.5464 7.5677 7.6220 7.6222 8.2701 8.2708 8.7280 8.7282 9.2713 9.2763 9.3056 9.3057 9.4389 9.4417 12.9190 12.9191 13.9690 13.9693 14.0055 14.0117 14.9180 14.9207 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 ( 2753 PWs) bands (ev): -46.1182 -46.1182 -22.8314 -22.8305 -22.1941 -22.1932 -22.1568 -22.1559 -14.2428 -14.2428 -6.4952 -6.4934 -5.7596 -5.7573 -5.6665 -5.6644 -0.8364 -0.8126 0.9814 0.9989 1.2022 1.2205 6.3139 6.3180 7.1572 7.1581 7.5040 7.5095 7.5712 7.5748 7.9707 7.9894 8.6788 8.6847 9.3363 9.3506 9.3878 9.3935 9.4513 9.4676 13.1890 13.1985 14.0101 14.0178 14.0459 14.0546 15.5019 15.5080 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 ( 2745 PWs) bands (ev): -46.1176 -46.1176 -22.8381 -22.8372 -22.1965 -22.1955 -22.1714 -22.1705 -14.2043 -14.2043 -6.2189 -6.2155 -5.7388 -5.7348 -5.7121 -5.7065 -0.9686 -0.9408 0.7709 0.7818 1.0317 1.0649 6.2412 6.2433 6.7636 6.7851 6.9399 6.9601 7.5944 7.6412 7.8354 7.9057 8.2585 8.2891 9.4296 9.4454 9.4859 9.5035 10.0849 10.0869 13.8029 13.8109 14.0961 14.1021 14.2600 14.2643 15.9355 15.9413 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 ( 2734 PWs) bands (ev): -46.1174 -46.1174 -22.8414 -22.8409 -22.1993 -22.1990 -22.1761 -22.1758 -14.1848 -14.1848 -6.0536 -6.0523 -5.7726 -5.7721 -5.7077 -5.7055 -1.0226 -0.9982 0.7036 0.7055 0.9216 0.9533 6.0921 6.0924 6.5681 6.5685 6.7766 6.7782 7.6895 7.6955 7.8212 7.8277 8.0251 8.0253 9.5635 9.5658 9.6440 9.6454 10.2851 10.2851 14.1194 14.1261 14.1378 14.1390 14.4433 14.4433 15.9492 15.9538 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 0.3322 0.0000 ( 2747 PWs) bands (ev): -46.1179 -46.1179 -22.8349 -22.8344 -22.2036 -22.2028 -22.1535 -22.1532 -14.2242 -14.2242 -6.3318 -6.3298 -5.7861 -5.7814 -5.7525 -5.7504 -0.8009 -0.8003 0.9982 1.0000 1.2389 1.2396 6.2481 6.2495 6.5676 6.5679 6.8801 6.8850 7.6361 7.6364 7.8552 7.8557 8.8673 8.8676 9.2053 9.2354 9.3464 9.3836 10.0262 10.0298 13.6468 13.6469 13.9830 13.9830 14.1963 14.1998 15.2457 15.2459 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 0.3322 0.1676 ( 2747 PWs) bands (ev): -46.1177 -46.1177 -22.8382 -22.8373 -22.2030 -22.2021 -22.1632 -22.1623 -14.2065 -14.2064 -6.2046 -6.2024 -5.7488 -5.7410 -5.7343 -5.7264 -0.9624 -0.9315 0.7823 0.7953 1.0352 1.0706 6.2461 6.2476 6.7583 6.7783 6.9387 6.9574 7.5888 7.6310 7.8535 7.9176 8.2669 8.2964 9.4596 9.4737 9.5380 9.5537 10.0150 10.0179 13.8002 13.8071 14.0823 14.0875 14.2549 14.2585 16.0131 16.0189 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 0.3322 0.3353 ( 2750 PWs) bands (ev): -46.1171 -46.1171 -22.8447 -22.8438 -22.2020 -22.2011 -22.1814 -22.1804 -14.1705 -14.1705 -5.9339 -5.9314 -5.7039 -5.7010 -5.6551 -5.6532 -1.2313 -1.1974 0.4489 0.4619 0.6350 0.6754 6.1924 6.1943 6.8068 6.8181 6.9618 6.9647 7.3222 7.3366 7.8516 7.8791 8.0782 8.0808 9.8178 9.8186 9.9564 9.9627 10.1139 10.1156 14.1950 14.2002 14.3594 14.3673 14.3798 14.3893 17.0306 17.0387 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 0.3322-0.5029 ( 2736 PWs) bands (ev): -46.1169 -46.1169 -22.8479 -22.8474 -22.2018 -22.2011 -22.1893 -22.1891 -14.1523 -14.1523 -5.7848 -5.7817 -5.6849 -5.6820 -5.6213 -5.6181 -1.3483 -1.3240 0.3456 0.3507 0.4049 0.4368 6.0429 6.0433 6.5751 6.5753 6.9245 6.9259 7.4750 7.4956 7.8879 7.9171 8.0587 8.0590 9.9966 9.9968 10.0552 10.0575 10.3205 10.3214 14.4237 14.4272 14.4336 14.4353 14.5664 14.5667 16.9033 16.9150 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 =-0.5000-0.5011 0.0000 ( 2728 PWs) bands (ev): -46.1177 -46.1177 -22.8382 -22.8382 -22.2089 -22.2089 -22.1549 -22.1549 -14.2051 -14.2051 -6.1431 -6.1431 -5.8251 -5.8251 -5.8055 -5.8055 -0.8264 -0.8264 0.9203 0.9203 1.2596 1.2596 6.1034 6.1034 6.3191 6.3191 6.5645 6.5645 7.6488 7.6488 7.6536 7.6536 8.6965 8.6965 9.4231 9.4231 9.5641 9.5641 10.1955 10.1955 13.9765 13.9765 13.9993 13.9993 14.3632 14.3632 15.3012 15.3012 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 =-0.5000-0.5011 0.1676 ( 2732 PWs) bands (ev): -46.1174 -46.1174 -22.8416 -22.8409 -22.2082 -22.2082 -22.1649 -22.1641 -14.1880 -14.1880 -6.0102 -6.0083 -5.7811 -5.7770 -5.7673 -5.7667 -1.0170 -0.9813 0.7257 0.7263 0.9181 0.9614 6.1037 6.1051 6.5659 6.5666 6.7712 6.7726 7.6811 7.6960 7.7974 7.8007 8.0771 8.0792 9.6093 9.6128 9.6844 9.6858 10.2130 10.2131 14.0882 14.0958 14.1317 14.1332 14.4242 14.4250 16.0546 16.0606 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 =-0.5000-0.5011 0.3353 ( 2748 PWs) bands (ev): -46.1169 -46.1169 -22.8481 -22.8473 -22.2069 -22.2069 -22.1835 -22.1826 -14.1534 -14.1534 -5.7341 -5.7262 -5.6910 -5.6815 -5.6791 -5.6774 -1.3504 -1.3147 0.3594 0.3635 0.3968 0.4320 6.0513 6.0519 6.5721 6.5724 6.9218 6.9235 7.4733 7.5012 7.8855 7.9226 8.0616 8.0653 10.0631 10.0635 10.0696 10.0700 10.2490 10.2507 14.3925 14.3965 14.4580 14.4585 14.5478 14.5490 16.9901 17.0093 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 =-0.5000-0.5011-0.5029 ( 2800 PWs) bands (ev): -46.1167 -46.1167 -22.8513 -22.8513 -22.2064 -22.2064 -22.1924 -22.1924 -14.1359 -14.1359 -5.6499 -5.6499 -5.6286 -5.6286 -5.5722 -5.5722 -1.4942 -1.4942 0.1778 0.1778 0.1994 0.1994 5.9199 5.9199 6.5757 6.5757 6.5799 6.5799 7.6495 7.6495 8.1080 8.1080 8.1169 8.1169 10.2648 10.2648 10.3316 10.3316 10.3452 10.3452 14.5855 14.5855 14.6085 14.6085 14.6513 14.6513 16.9746 16.9754 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 11.1873 ev ! total energy = -280.45500352 Ry Harris-Foulkes estimate = -280.45500352 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -72.50108145 Ry hartree contribution = 60.40584704 Ry xc contribution = -61.48551417 Ry ewald contribution = -206.87425494 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file BaTiO3.save init_run : 9.01s CPU 26.85s WALL ( 1 calls) electrons : 289.27s CPU 295.30s WALL ( 1 calls) Called by init_run: wfcinit : 3.84s CPU 5.47s WALL ( 1 calls) potinit : 0.88s CPU 2.68s WALL ( 1 calls) Called by electrons: c_bands : 247.37s CPU 249.88s WALL ( 21 calls) sum_band : 35.85s CPU 37.09s WALL ( 21 calls) v_of_rho : 0.58s CPU 1.85s WALL ( 22 calls) v_h : 0.02s CPU 0.03s WALL ( 22 calls) v_xc : 0.55s CPU 1.26s WALL ( 22 calls) newd : 5.20s CPU 5.69s WALL ( 22 calls) mix_rho : 0.53s CPU 1.77s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.78s WALL ( 3440 calls) cegterg : 238.57s CPU 240.58s WALL ( 1680 calls) Called by sum_band: sum_band:bec : 3.43s CPU 4.12s WALL ( 1680 calls) addusdens : 2.41s CPU 2.44s WALL ( 21 calls) Called by *egterg: h_psi : 117.92s CPU 121.82s WALL ( 6684 calls) s_psi : 12.95s CPU 13.30s WALL ( 6684 calls) g_psi : 0.13s CPU 0.21s WALL ( 4924 calls) cdiaghg : 66.43s CPU 66.19s WALL ( 6604 calls) cegterg:over : 17.94s CPU 16.55s WALL ( 4924 calls) cegterg:upda : 1.39s CPU 2.87s WALL ( 4924 calls) cegterg:last : 0.82s CPU 1.41s WALL ( 1680 calls) Called by h_psi: h_psi:vloc : 91.55s CPU 94.43s WALL ( 6684 calls) h_psi:vnl : 26.20s CPU 27.05s WALL ( 6684 calls) add_vuspsi : 7.64s CPU 9.79s WALL ( 6684 calls) General routines calbec : 25.65s CPU 23.69s WALL ( 8364 calls) fft : 1.35s CPU 2.52s WALL ( 666 calls) ffts : 0.06s CPU 0.20s WALL ( 172 calls) fftw : 102.41s CPU 104.62s WALL ( 945660 calls) interpolate : 0.29s CPU 0.46s WALL ( 172 calls) Parallel routines fft_scatter : 74.29s CPU 75.30s WALL ( 946498 calls) PWSCF : 5m10.54s CPU 6m21.10s WALL This run was terminated on: 1:17:40 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=