Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:10:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 52 14 2084 1473 220 Max 66 53 15 2088 1497 225 Sum 2347 1879 517 75089 53377 7991 bravais-lattice index = 14 lattice parameter (alat) = 9.2067 a.u. unit-cell volume = 551.8159 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.206680 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Co 17.00 58.93320 Co( 1.00) Sc 11.00 44.95590 Sc( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 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 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 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 = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 75089 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 53377 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 378, 108) NL pseudopotentials 0.59 Mb ( 189, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2085) G-vector shells 0.00 Mb ( 517) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.49 Mb ( 378, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 0.67 Mb ( 204, 2, 108) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 89.99371, renormalised to 90.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 46.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 20.2 secs total energy = -1318.98083917 Ry Harris-Foulkes estimate = -1320.56328489 Ry estimated scf accuracy < 1.97360231 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 4.0 total cpu time spent up to now is 35.7 secs total energy = -1317.69585944 Ry Harris-Foulkes estimate = -1322.83222874 Ry estimated scf accuracy < 19.40261306 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 5.2 total cpu time spent up to now is 51.9 secs total energy = -1319.52163776 Ry Harris-Foulkes estimate = -1320.23460478 Ry estimated scf accuracy < 3.62599035 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 1.2 total cpu time spent up to now is 60.4 secs total energy = -1319.99291863 Ry Harris-Foulkes estimate = -1320.06982133 Ry estimated scf accuracy < 0.42348862 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 1.8 total cpu time spent up to now is 69.4 secs total energy = -1320.02546475 Ry Harris-Foulkes estimate = -1320.02762954 Ry estimated scf accuracy < 0.01692473 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 5.1 total cpu time spent up to now is 88.4 secs total energy = -1320.04852802 Ry Harris-Foulkes estimate = -1320.05606660 Ry estimated scf accuracy < 0.10809997 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 1.2 total cpu time spent up to now is 97.3 secs total energy = -1320.05152500 Ry Harris-Foulkes estimate = -1320.05084780 Ry estimated scf accuracy < 0.04427406 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 1.0 total cpu time spent up to now is 105.8 secs total energy = -1320.04547684 Ry Harris-Foulkes estimate = -1320.05159575 Ry estimated scf accuracy < 0.04707698 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 1.0 total cpu time spent up to now is 114.3 secs total energy = -1320.04166124 Ry Harris-Foulkes estimate = -1320.04638522 Ry estimated scf accuracy < 0.01754908 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 3.9 total cpu time spent up to now is 128.6 secs total energy = -1320.04521891 Ry Harris-Foulkes estimate = -1320.04652628 Ry estimated scf accuracy < 0.00563527 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-06, avg # of iterations = 1.0 total cpu time spent up to now is 137.2 secs total energy = -1320.04504680 Ry Harris-Foulkes estimate = -1320.04548246 Ry estimated scf accuracy < 0.00085518 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-07, avg # of iterations = 4.7 total cpu time spent up to now is 155.4 secs total energy = -1320.04558855 Ry Harris-Foulkes estimate = -1320.04587114 Ry estimated scf accuracy < 0.00142423 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 163.9 secs total energy = -1320.04540658 Ry Harris-Foulkes estimate = -1320.04561905 Ry estimated scf accuracy < 0.00054885 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-07, avg # of iterations = 4.0 total cpu time spent up to now is 177.7 secs total energy = -1320.04554406 Ry Harris-Foulkes estimate = -1320.04555214 Ry estimated scf accuracy < 0.00001829 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-08, avg # of iterations = 3.9 total cpu time spent up to now is 190.6 secs total energy = -1320.04554737 Ry Harris-Foulkes estimate = -1320.04554773 Ry estimated scf accuracy < 0.00000145 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 3.8 total cpu time spent up to now is 202.0 secs total energy = -1320.04554764 Ry Harris-Foulkes estimate = -1320.04554765 Ry estimated scf accuracy < 0.00000017 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 3.7 total cpu time spent up to now is 213.5 secs total energy = -1320.04554766 Ry Harris-Foulkes estimate = -1320.04554767 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-11, avg # of iterations = 2.7 total cpu time spent up to now is 223.3 secs total energy = -1320.04554766 Ry Harris-Foulkes estimate = -1320.04554766 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-11, avg # of iterations = 3.8 total cpu time spent up to now is 235.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6615 PWs) bands (ev): -75.8083 -75.8083 -75.7467 -75.7467 -75.7467 -75.7467 -75.7467 -75.7467 -41.5031 -41.5031 -41.4707 -41.4707 -41.4707 -41.4707 -41.3460 -41.3460 -39.8739 -39.8739 -39.8185 -39.8185 -39.7447 -39.7447 -39.7447 -39.7447 -39.5998 -39.5998 -39.5998 -39.5998 -39.5831 -39.5831 -39.5831 -39.5831 -33.1979 -33.1979 -33.0810 -33.0810 -12.2670 -12.2670 -12.0254 -12.0254 -11.7692 -11.7692 -11.7692 -11.7692 -11.5157 -11.5157 -11.5157 -11.5157 8.6407 8.6407 11.8315 11.8315 12.4964 12.4964 12.5222 12.5222 12.5222 12.5222 13.3192 13.3192 13.3192 13.3192 13.3760 13.3760 13.5333 13.5333 13.5333 13.5333 15.3730 15.3730 15.3730 15.3730 15.4342 15.4342 15.5048 15.5048 15.5048 15.5048 15.5408 15.5408 15.5408 15.5408 15.5966 15.5966 15.5966 15.5966 15.6427 15.6427 15.9543 15.9543 15.9719 15.9719 15.9719 15.9719 16.7455 16.7455 16.7847 16.7847 16.7847 16.7847 17.4603 17.4603 17.7636 17.7636 17.8005 17.8005 17.8005 17.8005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0347 0.0347 0.0098 0.0098 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 6645 PWs) bands (ev): -75.8052 -75.8052 -75.7505 -75.7505 -75.7475 -75.7475 -75.7475 -75.7475 -41.4987 -41.4987 -41.4706 -41.4706 -41.4666 -41.4666 -41.3520 -41.3520 -39.8682 -39.8682 -39.8144 -39.8144 -39.7457 -39.7457 -39.7365 -39.7365 -39.6113 -39.6113 -39.6034 -39.6034 -39.5886 -39.5886 -39.5849 -39.5849 -33.1919 -33.1919 -33.0868 -33.0868 -12.2603 -12.2603 -12.0518 -12.0518 -11.7765 -11.7765 -11.7395 -11.7395 -11.5279 -11.5279 -11.5081 -11.5081 8.9387 8.9387 11.9362 11.9362 12.5455 12.5455 12.5726 12.5726 12.5825 12.5825 13.1873 13.1873 13.3978 13.3978 13.4372 13.4372 13.5891 13.5891 13.5936 13.5936 14.9968 14.9968 15.0192 15.0192 15.0512 15.0512 15.1461 15.1461 15.1712 15.1712 15.5105 15.5105 15.5249 15.5249 15.6023 15.6023 15.6983 15.6983 15.7725 15.7725 15.8218 15.8218 16.2262 16.2262 16.2632 16.2632 16.5996 16.5996 16.7685 16.7685 17.0044 17.0044 17.0262 17.0262 17.6858 17.6858 17.7139 17.7139 18.7168 18.7168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 6634 PWs) bands (ev): -75.7963 -75.7963 -75.7582 -75.7582 -75.7477 -75.7477 -75.7477 -75.7477 -41.4916 -41.4916 -41.4699 -41.4699 -41.4527 -41.4527 -41.3669 -41.3669 -39.8594 -39.8594 -39.7966 -39.7966 -39.7499 -39.7499 -39.7154 -39.7154 -39.6398 -39.6398 -39.6212 -39.6212 -39.5928 -39.5928 -39.5863 -39.5863 -33.1773 -33.1773 -33.1009 -33.1009 -12.2433 -12.2433 -12.1012 -12.1012 -11.7899 -11.7899 -11.6804 -11.6804 -11.5589 -11.5589 -11.4942 -11.4942 9.7585 9.7585 11.9726 11.9726 12.6926 12.6926 12.7219 12.7219 12.7219 12.7219 12.8386 12.8386 13.5909 13.5909 13.6204 13.6204 13.7873 13.7873 13.8055 13.8055 14.2806 14.2806 14.5057 14.5057 14.5426 14.5426 14.6404 14.6404 14.6560 14.6560 14.7324 14.7324 15.4896 15.4896 15.4995 15.4995 15.5880 15.5880 15.7075 15.7075 15.7693 15.7693 16.7537 16.7537 16.7854 16.7854 16.8832 16.8832 16.9001 16.9001 17.1500 17.1500 17.1506 17.1506 17.6372 17.6372 17.6781 17.6781 18.9105 18.9105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 6658 PWs) bands (ev): -75.7921 -75.7921 -75.7629 -75.7629 -75.7482 -75.7482 -75.7482 -75.7482 -41.4891 -41.4891 -41.4697 -41.4697 -41.4413 -41.4413 -41.3781 -41.3781 -39.8567 -39.8567 -39.7760 -39.7760 -39.7587 -39.7587 -39.6997 -39.6997 -39.6581 -39.6581 -39.6370 -39.6370 -39.5935 -39.5935 -39.5868 -39.5868 -33.1675 -33.1675 -33.1104 -33.1104 -12.2310 -12.2310 -12.1277 -12.1277 -11.7962 -11.7962 -11.6402 -11.6402 -11.5869 -11.5869 -11.4878 -11.4878 10.5715 10.5715 11.5120 11.5120 12.5347 12.5347 12.7788 12.7788 12.8056 12.8056 13.0400 13.0400 13.7415 13.7415 13.7787 13.7787 13.9842 13.9842 14.0332 14.0332 14.0777 14.0777 14.0815 14.0815 14.1728 14.1728 14.1740 14.1740 14.3589 14.3589 14.4418 14.4418 15.4608 15.4608 15.4748 15.4748 15.5603 15.5603 15.7076 15.7076 15.7612 15.7612 16.7667 16.7667 17.0019 17.0019 17.0155 17.0155 17.3173 17.3173 17.3231 17.3231 17.3479 17.3479 17.6414 17.6414 17.6868 17.6868 18.1188 18.1188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 6645 PWs) bands (ev): -75.8051 -75.8051 -75.7505 -75.7505 -75.7475 -75.7475 -75.7475 -75.7475 -41.4987 -41.4987 -41.4706 -41.4706 -41.4666 -41.4666 -41.3520 -41.3520 -39.8682 -39.8682 -39.8144 -39.8144 -39.7457 -39.7457 -39.7365 -39.7365 -39.6113 -39.6113 -39.6034 -39.6034 -39.5886 -39.5886 -39.5849 -39.5849 -33.1919 -33.1919 -33.0868 -33.0868 -12.2603 -12.2603 -12.0518 -12.0518 -11.7765 -11.7765 -11.7395 -11.7395 -11.5279 -11.5279 -11.5081 -11.5081 8.9387 8.9387 11.9362 11.9362 12.5455 12.5455 12.5726 12.5726 12.5825 12.5825 13.1873 13.1873 13.3978 13.3978 13.4372 13.4372 13.5891 13.5891 13.5936 13.5936 14.9968 14.9968 15.0192 15.0192 15.0512 15.0512 15.1461 15.1461 15.1712 15.1712 15.5105 15.5105 15.5249 15.5249 15.6023 15.6023 15.6983 15.6983 15.7725 15.7725 15.8218 15.8218 16.2262 16.2262 16.2632 16.2632 16.5996 16.5996 16.7685 16.7685 17.0044 17.0044 17.0262 17.0262 17.6858 17.6858 17.7139 17.7139 18.7168 18.7168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 6639 PWs) bands (ev): -75.8033 -75.8033 -75.7513 -75.7513 -75.7478 -75.7478 -75.7478 -75.7478 -41.4971 -41.4971 -41.4712 -41.4712 -41.4645 -41.4645 -41.3539 -41.3539 -39.8654 -39.8654 -39.8146 -39.8146 -39.7396 -39.7396 -39.7395 -39.7395 -39.6121 -39.6121 -39.6061 -39.6061 -39.5901 -39.5901 -39.5868 -39.5868 -33.1897 -33.1897 -33.0889 -33.0889 -12.2579 -12.2579 -12.0603 -12.0603 -11.7634 -11.7634 -11.7473 -11.7473 -11.5220 -11.5220 -11.5139 -11.5139 9.0366 9.0366 11.9914 11.9914 12.4197 12.4197 12.6540 12.6540 12.6709 12.6709 13.1998 13.1998 13.4245 13.4245 13.4670 13.4670 13.5667 13.5667 13.6367 13.6367 14.8623 14.8623 14.9836 14.9836 15.0093 15.0093 15.1201 15.1201 15.1399 15.1399 15.3486 15.3486 15.3812 15.3812 15.5454 15.5454 15.8351 15.8351 15.9299 15.9299 15.9581 15.9581 15.9913 15.9913 16.0311 16.0311 16.4313 16.4313 16.9409 16.9409 17.1047 17.1047 17.1237 17.1237 17.7172 17.7172 17.7366 17.7366 18.8387 18.8387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.1780 0.1780 0.0265 0.0265 0.0024 0.0024 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 6653 PWs) bands (ev): -75.7970 -75.7970 -75.7580 -75.7580 -75.7482 -75.7482 -75.7480 -75.7480 -41.4906 -41.4906 -41.4711 -41.4711 -41.4531 -41.4531 -41.3668 -41.3668 -39.8560 -39.8560 -39.8047 -39.8047 -39.7433 -39.7433 -39.7200 -39.7200 -39.6366 -39.6366 -39.6148 -39.6148 -39.5980 -39.5980 -39.5885 -39.5885 -33.1774 -33.1774 -33.1008 -33.1008 -12.2438 -12.2438 -12.1010 -12.1010 -11.7769 -11.7769 -11.7011 -11.7011 -11.5456 -11.5456 -11.4996 -11.4996 9.6808 9.6808 12.1475 12.1475 12.3977 12.3977 12.8236 12.8236 12.8429 12.8429 13.0070 13.0070 13.5712 13.5712 13.5977 13.5977 13.6738 13.6738 13.8317 13.8317 14.4083 14.4083 14.4945 14.4945 14.5682 14.5682 14.6239 14.6239 14.7980 14.7980 14.9768 14.9768 15.2953 15.2953 15.3480 15.3480 15.5410 15.5410 15.7065 15.7065 15.9124 15.9124 16.2334 16.2334 16.2593 16.2593 16.5904 16.5904 17.2340 17.2340 17.3318 17.3318 17.4800 17.4800 17.5649 17.5649 17.7494 17.7494 19.3878 19.3878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4395 0.4395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 6677 PWs) bands (ev): -75.7907 -75.7907 -75.7650 -75.7650 -75.7489 -75.7489 -75.7484 -75.7484 -41.4869 -41.4869 -41.4707 -41.4707 -41.4379 -41.4379 -41.3822 -41.3822 -39.8520 -39.8520 -39.7820 -39.7820 -39.7539 -39.7539 -39.6972 -39.6972 -39.6615 -39.6615 -39.6312 -39.6312 -39.6018 -39.6018 -39.5889 -39.5889 -33.1637 -33.1637 -33.1142 -33.1142 -12.2275 -12.2275 -12.1357 -12.1357 -11.7905 -11.7905 -11.6469 -11.6469 -11.5828 -11.5828 -11.4869 -11.4869 10.6171 10.6171 11.7802 11.7802 12.6048 12.6048 12.6847 12.6847 12.9366 12.9366 13.0751 13.0751 13.6352 13.6352 13.7315 13.7315 13.8057 13.8057 14.0025 14.0025 14.0533 14.0533 14.1020 14.1020 14.2124 14.2124 14.2609 14.2609 14.4259 14.4259 14.5501 14.5501 15.2957 15.2957 15.3539 15.3539 15.4583 15.4583 15.6563 15.6563 15.7172 15.7172 16.3409 16.3409 16.5305 16.5305 16.9749 16.9749 17.2179 17.2179 17.2755 17.2755 17.6708 17.6708 17.7413 17.7413 18.0779 18.0779 18.6614 18.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 6656 PWs) bands (ev): -75.7922 -75.7922 -75.7630 -75.7630 -75.7484 -75.7484 -75.7480 -75.7480 -41.4879 -41.4879 -41.4704 -41.4704 -41.4425 -41.4425 -41.3775 -41.3775 -39.8537 -39.8537 -39.7861 -39.7861 -39.7536 -39.7536 -39.7023 -39.7023 -39.6563 -39.6563 -39.6241 -39.6241 -39.6021 -39.6021 -39.5882 -39.5882 -33.1677 -33.1677 -33.1103 -33.1103 -12.2326 -12.2326 -12.1260 -12.1260 -11.7911 -11.7911 -11.6539 -11.6539 -11.5785 -11.5785 -11.4877 -11.4877 10.3122 10.3122 11.9890 11.9890 12.5714 12.5714 12.7546 12.7546 12.8042 12.8042 12.9828 12.9828 13.6046 13.6046 13.7788 13.7788 13.8563 13.8563 13.9521 13.9521 13.9822 13.9822 14.1222 14.1222 14.2298 14.2298 14.4180 14.4180 14.5889 14.5889 14.7385 14.7385 15.3405 15.3405 15.3784 15.3784 15.4439 15.4439 15.6339 15.6339 15.8040 15.8040 16.3173 16.3173 16.3459 16.3459 17.1209 17.1209 17.2790 17.2790 17.3357 17.3357 17.4115 17.4115 17.6377 17.6377 17.9600 17.9600 18.9464 18.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 6657 PWs) bands (ev): -75.7997 -75.7997 -75.7559 -75.7559 -75.7480 -75.7480 -75.7479 -75.7479 -41.4934 -41.4934 -41.4706 -41.4706 -41.4586 -41.4586 -41.3612 -41.3612 -39.8609 -39.8609 -39.8066 -39.8066 -39.7466 -39.7466 -39.7245 -39.7245 -39.6296 -39.6296 -39.6071 -39.6071 -39.5970 -39.5970 -39.5868 -39.5868 -33.1827 -33.1827 -33.0957 -33.0957 -12.2500 -12.2500 -12.0844 -12.0844 -11.7818 -11.7818 -11.7063 -11.7063 -11.5447 -11.5447 -11.4995 -11.4995 9.4112 9.4112 12.0812 12.0812 12.5247 12.5247 12.6228 12.6228 12.7692 12.7692 13.0147 13.0147 13.4925 13.4925 13.5761 13.5761 13.6440 13.6440 13.7474 13.7474 14.4968 14.4968 14.6888 14.6888 14.7740 14.7740 14.8908 14.8908 14.9642 14.9642 14.9950 14.9950 15.4237 15.4237 15.4482 15.4482 15.5703 15.5703 15.8941 15.8941 15.9826 15.9826 16.0302 16.0302 16.2283 16.2283 16.7659 16.7659 16.9867 16.9867 17.2765 17.2765 17.3401 17.3401 17.5464 17.5464 17.5931 17.5931 19.3294 19.3294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7505 0.7505 0.0045 0.0045 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 6634 PWs) bands (ev): -75.7963 -75.7963 -75.7582 -75.7582 -75.7477 -75.7477 -75.7477 -75.7477 -41.4916 -41.4916 -41.4699 -41.4699 -41.4527 -41.4527 -41.3669 -41.3669 -39.8594 -39.8594 -39.7966 -39.7966 -39.7499 -39.7499 -39.7154 -39.7154 -39.6398 -39.6398 -39.6212 -39.6212 -39.5928 -39.5928 -39.5863 -39.5863 -33.1773 -33.1773 -33.1009 -33.1009 -12.2433 -12.2433 -12.1012 -12.1012 -11.7899 -11.7899 -11.6804 -11.6804 -11.5589 -11.5589 -11.4942 -11.4942 9.7585 9.7585 11.9726 11.9726 12.6926 12.6926 12.7219 12.7219 12.7219 12.7219 12.8386 12.8386 13.5909 13.5909 13.6204 13.6204 13.7873 13.7873 13.8055 13.8055 14.2806 14.2806 14.5057 14.5057 14.5426 14.5426 14.6404 14.6404 14.6560 14.6560 14.7324 14.7324 15.4896 15.4896 15.4995 15.4995 15.5880 15.5880 15.7075 15.7075 15.7693 15.7693 16.7537 16.7537 16.7854 16.7854 16.8832 16.8832 16.9001 16.9001 17.1500 17.1500 17.1506 17.1506 17.6372 17.6372 17.6781 17.6781 18.9105 18.9105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 6653 PWs) bands (ev): -75.7970 -75.7970 -75.7580 -75.7580 -75.7482 -75.7482 -75.7480 -75.7480 -41.4906 -41.4906 -41.4711 -41.4711 -41.4531 -41.4531 -41.3668 -41.3668 -39.8560 -39.8560 -39.8047 -39.8047 -39.7433 -39.7433 -39.7200 -39.7200 -39.6366 -39.6366 -39.6148 -39.6148 -39.5980 -39.5980 -39.5885 -39.5885 -33.1774 -33.1774 -33.1008 -33.1008 -12.2438 -12.2438 -12.1010 -12.1010 -11.7769 -11.7769 -11.7011 -11.7011 -11.5456 -11.5456 -11.4996 -11.4996 9.6808 9.6808 12.1475 12.1475 12.3977 12.3977 12.8236 12.8236 12.8429 12.8429 13.0070 13.0070 13.5712 13.5712 13.5977 13.5977 13.6738 13.6738 13.8317 13.8317 14.4083 14.4083 14.4945 14.4945 14.5682 14.5682 14.6239 14.6239 14.7980 14.7980 14.9768 14.9768 15.2953 15.2953 15.3480 15.3480 15.5410 15.5410 15.7065 15.7065 15.9124 15.9124 16.2334 16.2334 16.2593 16.2593 16.5904 16.5904 17.2340 17.2340 17.3318 17.3318 17.4800 17.4800 17.5649 17.5649 17.7494 17.7494 19.3878 19.3878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4395 0.4395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 6698 PWs) bands (ev): -75.7932 -75.7932 -75.7637 -75.7637 -75.7487 -75.7487 -75.7487 -75.7487 -41.4857 -41.4857 -41.4729 -41.4729 -41.4433 -41.4433 -41.3773 -41.3773 -39.8437 -39.8437 -39.8107 -39.8107 -39.7247 -39.7247 -39.7224 -39.7224 -39.6425 -39.6425 -39.6315 -39.6315 -39.5978 -39.5978 -39.5943 -39.5943 -33.1679 -33.1679 -33.1101 -33.1101 -12.2317 -12.2317 -12.1276 -12.1276 -11.7479 -11.7479 -11.7235 -11.7235 -11.5266 -11.5266 -11.5124 -11.5124 10.1112 10.1112 12.1482 12.1482 12.4460 12.4460 13.0468 13.0468 13.0686 13.0686 13.0725 13.0725 13.5232 13.5232 13.7600 13.7600 13.8057 13.8057 13.9022 13.9022 14.1055 14.1055 14.1372 14.1372 14.5146 14.5146 14.5282 14.5282 14.5935 14.5935 14.7097 14.7097 15.0367 15.0367 15.0382 15.0382 15.5240 15.5240 15.7022 15.7022 15.7233 15.7233 15.8645 15.8645 16.1413 16.1413 16.5765 16.5765 17.5404 17.5404 17.5459 17.5459 17.6309 17.6309 17.9137 17.9137 17.9206 17.9206 19.1982 19.1982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9636 0.9636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 6687 PWs) bands (ev): -75.7855 -75.7855 -75.7706 -75.7706 -75.7490 -75.7490 -75.7487 -75.7487 -41.4820 -41.4820 -41.4734 -41.4734 -41.4267 -41.4267 -41.3936 -41.3936 -39.8391 -39.8391 -39.7997 -39.7997 -39.7342 -39.7342 -39.6959 -39.6959 -39.6646 -39.6646 -39.6378 -39.6378 -39.6078 -39.6078 -39.5928 -39.5928 -33.1532 -33.1532 -33.1245 -33.1245 -12.2138 -12.2138 -12.1586 -12.1586 -11.7683 -11.7683 -11.6828 -11.6828 -11.5535 -11.5535 -11.4945 -11.4945 10.9042 10.9042 11.9364 11.9364 12.6305 12.6305 12.8685 12.8685 13.2388 13.2388 13.2911 13.2911 13.4729 13.4729 13.6103 13.6103 13.7337 13.7337 13.8963 13.8963 14.0131 14.0131 14.1205 14.1205 14.1472 14.1472 14.3395 14.3395 14.4104 14.4104 14.5130 14.5130 14.9091 14.9091 14.9417 14.9417 15.4309 15.4309 15.5089 15.5089 15.6433 15.6433 15.8895 15.8895 16.3235 16.3235 16.6201 16.6201 17.5111 17.5111 17.6769 17.6769 17.9378 17.9378 18.0065 18.0065 18.1366 18.1366 19.0659 19.0659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8083 0.8083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 6663 PWs) bands (ev): -75.7852 -75.7852 -75.7709 -75.7709 -75.7485 -75.7485 -75.7476 -75.7476 -41.4831 -41.4831 -41.4716 -41.4716 -41.4266 -41.4266 -41.3938 -41.3938 -39.8452 -39.8452 -39.7797 -39.7797 -39.7541 -39.7541 -39.6866 -39.6866 -39.6705 -39.6705 -39.6284 -39.6284 -39.6162 -39.6162 -39.5904 -39.5904 -33.1532 -33.1532 -33.1246 -33.1246 -12.2163 -12.2163 -12.1555 -12.1555 -11.7864 -11.7864 -11.6391 -11.6391 -11.5901 -11.5901 -11.4839 -11.4839 11.0889 11.0889 12.0137 12.0137 12.3307 12.3307 12.7639 12.7639 13.1187 13.1187 13.1652 13.1652 13.6219 13.6219 13.6278 13.6278 13.6932 13.6932 13.7732 13.7732 13.9376 13.9376 13.9832 13.9832 14.1597 14.1597 14.3584 14.3584 14.6741 14.6741 14.7902 14.7902 14.9885 14.9885 15.1106 15.1106 15.2471 15.2471 15.3258 15.3258 15.7685 15.7685 16.0153 16.0153 16.2772 16.2772 16.9097 16.9097 17.4020 17.4020 17.4786 17.4786 17.7905 17.7905 17.9078 17.9078 18.5442 18.5442 18.7304 18.7304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 6656 PWs) bands (ev): -75.7922 -75.7922 -75.7630 -75.7630 -75.7484 -75.7484 -75.7480 -75.7480 -41.4879 -41.4879 -41.4704 -41.4704 -41.4425 -41.4425 -41.3775 -41.3775 -39.8537 -39.8537 -39.7861 -39.7861 -39.7536 -39.7536 -39.7023 -39.7023 -39.6563 -39.6563 -39.6241 -39.6241 -39.6021 -39.6021 -39.5882 -39.5882 -33.1677 -33.1677 -33.1103 -33.1103 -12.2326 -12.2326 -12.1260 -12.1260 -11.7911 -11.7911 -11.6539 -11.6539 -11.5785 -11.5785 -11.4877 -11.4877 10.3122 10.3122 11.9890 11.9890 12.5714 12.5714 12.7546 12.7546 12.8042 12.8042 12.9828 12.9828 13.6046 13.6046 13.7788 13.7788 13.8563 13.8563 13.9521 13.9521 13.9822 13.9822 14.1222 14.1222 14.2298 14.2298 14.4180 14.4180 14.5889 14.5889 14.7385 14.7385 15.3405 15.3405 15.3784 15.3784 15.4439 15.4439 15.6339 15.6339 15.8040 15.8040 16.3173 16.3173 16.3459 16.3459 17.1209 17.1209 17.2790 17.2790 17.3357 17.3357 17.4115 17.4115 17.6377 17.6377 17.9600 17.9600 18.9464 18.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 6658 PWs) bands (ev): -75.7921 -75.7921 -75.7629 -75.7629 -75.7482 -75.7482 -75.7482 -75.7482 -41.4891 -41.4891 -41.4697 -41.4697 -41.4413 -41.4413 -41.3781 -41.3781 -39.8567 -39.8567 -39.7760 -39.7760 -39.7587 -39.7587 -39.6997 -39.6997 -39.6581 -39.6581 -39.6370 -39.6370 -39.5935 -39.5935 -39.5868 -39.5868 -33.1675 -33.1675 -33.1104 -33.1104 -12.2310 -12.2310 -12.1277 -12.1277 -11.7962 -11.7962 -11.6402 -11.6402 -11.5869 -11.5869 -11.4878 -11.4878 10.5715 10.5715 11.5120 11.5120 12.5347 12.5347 12.7788 12.7788 12.8056 12.8056 13.0400 13.0400 13.7415 13.7415 13.7787 13.7787 13.9842 13.9842 14.0332 14.0332 14.0777 14.0777 14.0815 14.0815 14.1728 14.1728 14.1740 14.1740 14.3589 14.3589 14.4418 14.4418 15.4608 15.4608 15.4748 15.4748 15.5603 15.5603 15.7076 15.7076 15.7612 15.7612 16.7667 16.7667 17.0019 17.0019 17.0155 17.0155 17.3173 17.3173 17.3231 17.3231 17.3479 17.3479 17.6414 17.6414 17.6868 17.6868 18.1188 18.1188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 6677 PWs) bands (ev): -75.7907 -75.7907 -75.7650 -75.7650 -75.7489 -75.7489 -75.7484 -75.7484 -41.4869 -41.4869 -41.4707 -41.4707 -41.4379 -41.4379 -41.3822 -41.3822 -39.8520 -39.8520 -39.7820 -39.7820 -39.7539 -39.7539 -39.6972 -39.6972 -39.6615 -39.6615 -39.6312 -39.6312 -39.6018 -39.6018 -39.5889 -39.5889 -33.1637 -33.1637 -33.1142 -33.1142 -12.2275 -12.2275 -12.1357 -12.1357 -11.7905 -11.7905 -11.6469 -11.6469 -11.5828 -11.5828 -11.4869 -11.4869 10.6171 10.6171 11.7802 11.7802 12.6048 12.6048 12.6847 12.6847 12.9366 12.9366 13.0751 13.0751 13.6352 13.6352 13.7315 13.7315 13.8057 13.8057 14.0025 14.0025 14.0533 14.0533 14.1020 14.1020 14.2124 14.2124 14.2609 14.2609 14.4259 14.4259 14.5501 14.5501 15.2957 15.2957 15.3539 15.3539 15.4583 15.4583 15.6563 15.6563 15.7172 15.7172 16.3409 16.3409 16.5305 16.5305 16.9749 16.9749 17.2179 17.2179 17.2755 17.2755 17.6708 17.6708 17.7413 17.7413 18.0779 18.0779 18.6614 18.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 6687 PWs) bands (ev): -75.7855 -75.7855 -75.7706 -75.7706 -75.7490 -75.7490 -75.7487 -75.7487 -41.4820 -41.4820 -41.4734 -41.4734 -41.4267 -41.4267 -41.3936 -41.3936 -39.8391 -39.8391 -39.7997 -39.7997 -39.7342 -39.7342 -39.6959 -39.6959 -39.6646 -39.6646 -39.6378 -39.6378 -39.6078 -39.6078 -39.5928 -39.5928 -33.1532 -33.1532 -33.1245 -33.1245 -12.2138 -12.2138 -12.1586 -12.1586 -11.7683 -11.7683 -11.6828 -11.6828 -11.5535 -11.5535 -11.4945 -11.4945 10.9042 10.9042 11.9364 11.9364 12.6305 12.6305 12.8685 12.8685 13.2388 13.2388 13.2911 13.2911 13.4729 13.4729 13.6103 13.6103 13.7337 13.7337 13.8963 13.8963 14.0131 14.0131 14.1205 14.1205 14.1472 14.1472 14.3395 14.3395 14.4104 14.4104 14.5130 14.5130 14.9091 14.9091 14.9417 14.9417 15.4309 15.4309 15.5089 15.5089 15.6433 15.6433 15.8895 15.8895 16.3235 16.3235 16.6201 16.6201 17.5111 17.5111 17.6769 17.6769 17.9378 17.9378 18.0065 18.0065 18.1366 18.1366 19.0659 19.0659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8083 0.8083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 6710 PWs) bands (ev): -75.7779 -75.7779 -75.7779 -75.7779 -75.7498 -75.7498 -75.7498 -75.7498 -41.4775 -41.4775 -41.4775 -41.4775 -41.4100 -41.4100 -41.4100 -41.4100 -39.8208 -39.8208 -39.8208 -39.8208 -39.7080 -39.7080 -39.7080 -39.7080 -39.6589 -39.6589 -39.6589 -39.6589 -39.5992 -39.5992 -39.5992 -39.5992 -33.1388 -33.1388 -33.1388 -33.1388 -12.1885 -12.1885 -12.1885 -12.1885 -11.7292 -11.7292 -11.7292 -11.7292 -11.5183 -11.5183 -11.5183 -11.5183 11.4362 11.4362 11.4362 11.4362 12.9710 12.9710 12.9710 12.9710 13.3408 13.3408 13.3408 13.3408 13.4803 13.4803 13.4803 13.4803 13.8561 13.8561 13.8561 13.8561 14.0166 14.0166 14.0166 14.0166 14.2397 14.2397 14.2397 14.2397 14.4820 14.4820 14.4820 14.4820 14.5200 14.5200 14.5200 14.5200 15.5508 15.5508 15.5508 15.5508 15.6380 15.6380 15.6380 15.6380 16.4278 16.4278 16.4278 16.4278 17.7302 17.7302 17.7302 17.7302 18.1393 18.1393 18.1393 18.1393 18.4617 18.4617 18.4617 18.4617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 6653 PWs) bands (ev): -75.7970 -75.7970 -75.7580 -75.7580 -75.7482 -75.7482 -75.7480 -75.7480 -41.4906 -41.4906 -41.4711 -41.4711 -41.4531 -41.4531 -41.3668 -41.3668 -39.8560 -39.8560 -39.8047 -39.8047 -39.7433 -39.7433 -39.7200 -39.7200 -39.6366 -39.6366 -39.6148 -39.6148 -39.5980 -39.5980 -39.5885 -39.5885 -33.1774 -33.1774 -33.1008 -33.1008 -12.2438 -12.2438 -12.1010 -12.1010 -11.7769 -11.7769 -11.7011 -11.7011 -11.5456 -11.5456 -11.4996 -11.4996 9.6808 9.6808 12.1475 12.1475 12.3977 12.3977 12.8236 12.8236 12.8429 12.8429 13.0070 13.0070 13.5712 13.5712 13.5977 13.5977 13.6738 13.6738 13.8317 13.8317 14.4083 14.4083 14.4945 14.4945 14.5682 14.5682 14.6239 14.6239 14.7980 14.7980 14.9768 14.9768 15.2953 15.2953 15.3480 15.3480 15.5410 15.5410 15.7065 15.7065 15.9124 15.9124 16.2334 16.2334 16.2593 16.2593 16.5903 16.5903 17.2340 17.2340 17.3318 17.3318 17.4800 17.4800 17.5649 17.5649 17.7494 17.7494 19.3878 19.3878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4395 0.4395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6657 PWs) bands (ev): -75.7997 -75.7997 -75.7559 -75.7559 -75.7480 -75.7480 -75.7479 -75.7479 -41.4934 -41.4934 -41.4706 -41.4706 -41.4586 -41.4586 -41.3612 -41.3612 -39.8609 -39.8609 -39.8066 -39.8066 -39.7466 -39.7466 -39.7245 -39.7245 -39.6296 -39.6296 -39.6071 -39.6071 -39.5970 -39.5970 -39.5868 -39.5868 -33.1827 -33.1827 -33.0957 -33.0957 -12.2500 -12.2500 -12.0844 -12.0844 -11.7818 -11.7818 -11.7063 -11.7063 -11.5447 -11.5447 -11.4995 -11.4995 9.4112 9.4112 12.0812 12.0812 12.5247 12.5247 12.6228 12.6228 12.7692 12.7692 13.0147 13.0147 13.4925 13.4925 13.5761 13.5761 13.6440 13.6440 13.7474 13.7474 14.4968 14.4968 14.6888 14.6888 14.7740 14.7740 14.8908 14.8908 14.9641 14.9641 14.9950 14.9950 15.4237 15.4237 15.4482 15.4482 15.5703 15.5703 15.8941 15.8941 15.9826 15.9826 16.0302 16.0302 16.2283 16.2283 16.7659 16.7659 16.9867 16.9867 17.2765 17.2765 17.3401 17.3401 17.5464 17.5464 17.5931 17.5931 19.3294 19.3294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7505 0.7505 0.0045 0.0045 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 6677 PWs) bands (ev): -75.7905 -75.7905 -75.7653 -75.7653 -75.7488 -75.7488 -75.7484 -75.7484 -41.4856 -41.4856 -41.4717 -41.4717 -41.4388 -41.4388 -41.3816 -41.3816 -39.8481 -39.8481 -39.7939 -39.7939 -39.7456 -39.7456 -39.7017 -39.7017 -39.6580 -39.6580 -39.6211 -39.6211 -39.6099 -39.6099 -39.5902 -39.5902 -33.1639 -33.1639 -33.1140 -33.1140 -12.2281 -12.2281 -12.1352 -12.1352 -11.7811 -11.7811 -11.6697 -11.6697 -11.5659 -11.5659 -11.4903 -11.4903 10.4104 10.4104 12.2384 12.2384 12.3528 12.3528 12.8499 12.8499 13.0200 13.0200 13.0658 13.0658 13.5721 13.5721 13.6978 13.6978 13.7969 13.7969 13.9661 13.9661 14.0006 14.0006 14.0826 14.0826 14.1980 14.1980 14.4720 14.4720 14.5947 14.5947 14.7363 14.7363 15.0731 15.0731 15.2394 15.2394 15.4124 15.4124 15.5454 15.5454 15.7335 15.7335 16.1638 16.1638 16.2229 16.2229 16.7288 16.7288 17.4721 17.4721 17.4882 17.4882 17.5933 17.5933 17.7426 17.7426 18.0838 18.0838 19.1240 19.1240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 6672 PWs) bands (ev): -75.7852 -75.7852 -75.7706 -75.7706 -75.7486 -75.7486 -75.7485 -75.7485 -41.4832 -41.4832 -41.4718 -41.4718 -41.4265 -41.4265 -41.3938 -41.3938 -39.8454 -39.8454 -39.7794 -39.7794 -39.7545 -39.7545 -39.6866 -39.6866 -39.6704 -39.6704 -39.6285 -39.6285 -39.6160 -39.6160 -39.5906 -39.5906 -33.1532 -33.1532 -33.1246 -33.1246 -12.2163 -12.2163 -12.1556 -12.1556 -11.7863 -11.7863 -11.6396 -11.6396 -11.5897 -11.5897 -11.4840 -11.4840 11.1119 11.1119 11.8790 11.8790 12.5044 12.5044 12.6924 12.6924 13.1274 13.1274 13.2263 13.2263 13.4922 13.4922 13.6610 13.6610 13.7084 13.7084 13.7832 13.7832 13.8946 13.8946 14.1375 14.1375 14.1984 14.1984 14.3314 14.3314 14.4954 14.4954 14.7442 14.7442 14.9558 14.9558 15.2102 15.2102 15.2693 15.2693 15.3259 15.3259 15.7650 15.7650 16.0823 16.0823 16.3702 16.3702 16.7491 16.7491 17.4396 17.4396 17.4555 17.4555 17.7497 17.7497 17.8481 17.8481 18.5293 18.5293 18.9041 18.9041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 6677 PWs) bands (ev): -75.7907 -75.7907 -75.7650 -75.7650 -75.7489 -75.7489 -75.7484 -75.7484 -41.4869 -41.4869 -41.4707 -41.4707 -41.4379 -41.4379 -41.3822 -41.3822 -39.8520 -39.8520 -39.7820 -39.7820 -39.7539 -39.7539 -39.6972 -39.6972 -39.6615 -39.6615 -39.6312 -39.6312 -39.6018 -39.6018 -39.5889 -39.5889 -33.1637 -33.1637 -33.1142 -33.1142 -12.2275 -12.2275 -12.1357 -12.1357 -11.7905 -11.7905 -11.6469 -11.6469 -11.5828 -11.5828 -11.4869 -11.4869 10.6171 10.6171 11.7802 11.7802 12.6048 12.6048 12.6847 12.6847 12.9366 12.9366 13.0751 13.0751 13.6352 13.6352 13.7315 13.7315 13.8057 13.8057 14.0025 14.0025 14.0533 14.0533 14.1020 14.1020 14.2124 14.2124 14.2609 14.2609 14.4259 14.4259 14.5501 14.5501 15.2957 15.2957 15.3539 15.3539 15.4583 15.4583 15.6563 15.6563 15.7172 15.7172 16.3409 16.3409 16.5305 16.5305 16.9749 16.9749 17.2179 17.2179 17.2755 17.2755 17.6708 17.6708 17.7413 17.7413 18.0779 18.0779 18.6614 18.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 6656 PWs) bands (ev): -75.7922 -75.7922 -75.7630 -75.7630 -75.7484 -75.7484 -75.7480 -75.7480 -41.4879 -41.4879 -41.4704 -41.4704 -41.4425 -41.4425 -41.3775 -41.3775 -39.8537 -39.8537 -39.7861 -39.7861 -39.7536 -39.7536 -39.7023 -39.7023 -39.6563 -39.6563 -39.6241 -39.6241 -39.6021 -39.6021 -39.5882 -39.5882 -33.1677 -33.1677 -33.1103 -33.1103 -12.2326 -12.2326 -12.1260 -12.1260 -11.7911 -11.7911 -11.6539 -11.6539 -11.5785 -11.5785 -11.4877 -11.4877 10.3122 10.3122 11.9890 11.9890 12.5714 12.5714 12.7546 12.7546 12.8042 12.8042 12.9828 12.9828 13.6046 13.6046 13.7788 13.7788 13.8563 13.8563 13.9521 13.9521 13.9822 13.9822 14.1222 14.1222 14.2298 14.2298 14.4180 14.4180 14.5889 14.5889 14.7385 14.7385 15.3405 15.3405 15.3784 15.3784 15.4439 15.4439 15.6339 15.6339 15.8040 15.8040 16.3173 16.3173 16.3459 16.3459 17.1209 17.1209 17.2790 17.2790 17.3357 17.3357 17.4115 17.4115 17.6377 17.6377 17.9600 17.9600 18.9464 18.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 6677 PWs) bands (ev): -75.7905 -75.7905 -75.7653 -75.7653 -75.7488 -75.7488 -75.7484 -75.7484 -41.4856 -41.4856 -41.4717 -41.4717 -41.4388 -41.4388 -41.3816 -41.3816 -39.8481 -39.8481 -39.7939 -39.7939 -39.7456 -39.7456 -39.7017 -39.7017 -39.6580 -39.6580 -39.6211 -39.6211 -39.6099 -39.6099 -39.5902 -39.5902 -33.1639 -33.1639 -33.1140 -33.1140 -12.2281 -12.2281 -12.1352 -12.1352 -11.7811 -11.7811 -11.6697 -11.6697 -11.5659 -11.5659 -11.4903 -11.4903 10.4104 10.4104 12.2384 12.2384 12.3528 12.3528 12.8499 12.8499 13.0200 13.0200 13.0658 13.0658 13.5721 13.5721 13.6978 13.6978 13.7969 13.7969 13.9661 13.9661 14.0006 14.0006 14.0826 14.0826 14.1980 14.1980 14.4720 14.4720 14.5947 14.5947 14.7363 14.7363 15.0731 15.0731 15.2394 15.2394 15.4124 15.4124 15.5454 15.5454 15.7335 15.7335 16.1638 16.1638 16.2229 16.2229 16.7288 16.7288 17.4721 17.4721 17.4882 17.4882 17.5933 17.5933 17.7426 17.7426 18.0838 18.0838 19.1240 19.1240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 6687 PWs) bands (ev): -75.7855 -75.7855 -75.7706 -75.7706 -75.7490 -75.7490 -75.7487 -75.7487 -41.4820 -41.4820 -41.4734 -41.4734 -41.4267 -41.4267 -41.3936 -41.3936 -39.8391 -39.8391 -39.7997 -39.7997 -39.7342 -39.7342 -39.6959 -39.6959 -39.6646 -39.6646 -39.6378 -39.6378 -39.6078 -39.6078 -39.5928 -39.5928 -33.1532 -33.1532 -33.1245 -33.1245 -12.2138 -12.2138 -12.1586 -12.1586 -11.7683 -11.7683 -11.6828 -11.6828 -11.5535 -11.5535 -11.4945 -11.4945 10.9042 10.9042 11.9364 11.9364 12.6305 12.6305 12.8685 12.8685 13.2388 13.2388 13.2911 13.2911 13.4729 13.4729 13.6103 13.6103 13.7337 13.7337 13.8963 13.8963 14.0131 14.0131 14.1205 14.1205 14.1472 14.1472 14.3395 14.3395 14.4104 14.4104 14.5130 14.5130 14.9091 14.9091 14.9417 14.9417 15.4309 15.4309 15.5089 15.5089 15.6433 15.6433 15.8895 15.8895 16.3235 16.3235 16.6201 16.6201 17.5111 17.5111 17.6769 17.6769 17.9378 17.9378 18.0065 18.0065 18.1366 18.1366 19.0659 19.0659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8083 0.8083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 6672 PWs) bands (ev): -75.7782 -75.7782 -75.7782 -75.7782 -75.7482 -75.7482 -75.7482 -75.7482 -41.4803 -41.4803 -41.4735 -41.4735 -41.4124 -41.4124 -41.4081 -41.4081 -39.8387 -39.8387 -39.7910 -39.7910 -39.7413 -39.7413 -39.6846 -39.6846 -39.6720 -39.6720 -39.6377 -39.6377 -39.6151 -39.6151 -39.5924 -39.5924 -33.1389 -33.1389 -33.1388 -33.1388 -12.2039 -12.2039 -12.1725 -12.1725 -11.7756 -11.7756 -11.6630 -11.6630 -11.5691 -11.5691 -11.4878 -11.4878 11.5745 11.5745 11.5754 11.5754 12.7012 12.7012 12.7069 12.7069 13.3578 13.3578 13.3581 13.3581 13.5130 13.5130 13.5193 13.5193 13.5952 13.5952 13.6004 13.6004 14.0079 14.0079 14.0164 14.0164 14.3152 14.3152 14.3205 14.3205 14.5158 14.5158 14.5604 14.5604 14.8380 14.8380 14.8661 14.8661 15.2692 15.2692 15.3360 15.3360 15.8104 15.8104 15.8280 15.8280 16.4671 16.4671 16.4799 16.4799 17.6379 17.6379 17.6575 17.6575 17.8393 17.8393 17.8612 17.8612 18.7896 18.7896 18.8004 18.8004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 6672 PWs) bands (ev): -75.7852 -75.7852 -75.7706 -75.7706 -75.7486 -75.7486 -75.7485 -75.7485 -41.4832 -41.4832 -41.4718 -41.4718 -41.4265 -41.4265 -41.3938 -41.3938 -39.8454 -39.8454 -39.7794 -39.7794 -39.7545 -39.7545 -39.6866 -39.6866 -39.6704 -39.6704 -39.6285 -39.6285 -39.6160 -39.6160 -39.5906 -39.5906 -33.1532 -33.1532 -33.1246 -33.1246 -12.2163 -12.2163 -12.1556 -12.1556 -11.7863 -11.7863 -11.6396 -11.6396 -11.5897 -11.5897 -11.4840 -11.4840 11.1119 11.1119 11.8790 11.8790 12.5044 12.5044 12.6924 12.6924 13.1274 13.1274 13.2263 13.2263 13.4922 13.4922 13.6610 13.6610 13.7084 13.7084 13.7832 13.7832 13.8946 13.8946 14.1375 14.1375 14.1984 14.1984 14.3314 14.3314 14.4954 14.4954 14.7442 14.7442 14.9558 14.9558 15.2102 15.2102 15.2693 15.2693 15.3259 15.3259 15.7650 15.7650 16.0823 16.0823 16.3702 16.3702 16.7491 16.7491 17.4396 17.4396 17.4555 17.4555 17.7497 17.7497 17.8481 17.8481 18.5293 18.5293 18.9041 18.9041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 6663 PWs) bands (ev): -75.7852 -75.7852 -75.7709 -75.7709 -75.7485 -75.7485 -75.7476 -75.7476 -41.4831 -41.4831 -41.4716 -41.4716 -41.4266 -41.4266 -41.3938 -41.3938 -39.8452 -39.8452 -39.7797 -39.7797 -39.7541 -39.7541 -39.6866 -39.6866 -39.6705 -39.6705 -39.6284 -39.6284 -39.6162 -39.6162 -39.5904 -39.5904 -33.1532 -33.1532 -33.1246 -33.1246 -12.2163 -12.2163 -12.1555 -12.1555 -11.7864 -11.7864 -11.6391 -11.6391 -11.5901 -11.5901 -11.4839 -11.4839 11.0889 11.0889 12.0137 12.0137 12.3307 12.3307 12.7639 12.7639 13.1187 13.1187 13.1652 13.1652 13.6219 13.6219 13.6278 13.6278 13.6932 13.6932 13.7732 13.7732 13.9376 13.9376 13.9832 13.9832 14.1597 14.1597 14.3584 14.3584 14.6741 14.6741 14.7902 14.7902 14.9885 14.9885 15.1106 15.1106 15.2471 15.2471 15.3258 15.3258 15.7685 15.7685 16.0153 16.0153 16.2772 16.2772 16.9097 16.9097 17.4020 17.4020 17.4786 17.4786 17.7905 17.7905 17.9078 17.9078 18.5442 18.5442 18.7304 18.7304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 6672 PWs) bands (ev): -75.7852 -75.7852 -75.7706 -75.7706 -75.7486 -75.7486 -75.7485 -75.7485 -41.4832 -41.4832 -41.4718 -41.4718 -41.4265 -41.4265 -41.3938 -41.3938 -39.8454 -39.8454 -39.7794 -39.7794 -39.7545 -39.7545 -39.6866 -39.6866 -39.6704 -39.6704 -39.6285 -39.6285 -39.6160 -39.6160 -39.5906 -39.5906 -33.1532 -33.1532 -33.1246 -33.1246 -12.2163 -12.2163 -12.1556 -12.1556 -11.7863 -11.7863 -11.6396 -11.6396 -11.5897 -11.5897 -11.4840 -11.4840 11.1119 11.1119 11.8790 11.8790 12.5044 12.5044 12.6924 12.6924 13.1274 13.1274 13.2263 13.2263 13.4922 13.4922 13.6610 13.6610 13.7084 13.7084 13.7832 13.7832 13.8946 13.8946 14.1375 14.1375 14.1984 14.1984 14.3314 14.3314 14.4954 14.4954 14.7442 14.7442 14.9558 14.9558 15.2102 15.2102 15.2693 15.2693 15.3259 15.3259 15.7650 15.7650 16.0823 16.0823 16.3702 16.3702 16.7491 16.7491 17.4396 17.4396 17.4555 17.4555 17.7497 17.7497 17.8481 17.8481 18.5293 18.5293 18.9041 18.9041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.9090 ev ! total energy = -1320.04554766 Ry Harris-Foulkes estimate = -1320.04554766 Ry estimated scf accuracy < 5.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -721.80783126 Ry hartree contribution = 406.71507692 Ry xc contribution = -150.98480343 Ry ewald contribution = -853.96761167 Ry smearing contrib. (-TS) = -0.00037822 Ry convergence has been achieved in 19 iterations Writing output data file ScCo2.save init_run : 3.69s CPU 3.98s WALL ( 1 calls) electrons : 225.96s CPU 230.12s WALL ( 1 calls) Called by init_run: wfcinit : 3.33s CPU 3.52s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 197.30s CPU 200.78s WALL ( 19 calls) sum_band : 26.99s CPU 27.27s WALL ( 19 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 20 calls) v_h : 0.02s CPU 0.01s WALL ( 20 calls) v_xc : 0.08s CPU 0.09s WALL ( 20 calls) newd : 1.49s CPU 1.50s WALL ( 20 calls) mix_rho : 0.08s CPU 0.08s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.46s WALL ( 1248 calls) cegterg : 190.26s CPU 192.18s WALL ( 608 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.65s WALL ( 608 calls) addusdens : 0.49s CPU 0.49s WALL ( 19 calls) Called by *egterg: h_psi : 120.85s CPU 122.07s WALL ( 2460 calls) s_psi : 5.16s CPU 5.22s WALL ( 2460 calls) g_psi : 0.22s CPU 0.24s WALL ( 1820 calls) cdiaghg : 44.90s CPU 45.64s WALL ( 2428 calls) cegterg:over : 7.54s CPU 7.50s WALL ( 1820 calls) cegterg:upda : 6.10s CPU 6.12s WALL ( 1820 calls) cegterg:last : 2.36s CPU 2.34s WALL ( 608 calls) cdiaghg:chol : 2.76s CPU 2.80s WALL ( 2428 calls) cdiaghg:inve : 1.90s CPU 2.01s WALL ( 2428 calls) cdiaghg:para : 3.61s CPU 3.65s WALL ( 4856 calls) Called by h_psi: h_psi:vloc : 103.74s CPU 104.94s WALL ( 2460 calls) h_psi:vnl : 16.72s CPU 16.75s WALL ( 2460 calls) add_vuspsi : 9.33s CPU 9.49s WALL ( 2460 calls) General routines calbec : 10.17s CPU 10.08s WALL ( 3068 calls) fft : 0.17s CPU 0.19s WALL ( 604 calls) ffts : 0.05s CPU 0.05s WALL ( 156 calls) fftw : 117.51s CPU 118.85s WALL ( 811148 calls) interpolate : 0.09s CPU 0.10s WALL ( 156 calls) Parallel routines fft_scatter : 36.64s CPU 37.42s WALL ( 811908 calls) PWSCF : 3m54.53s CPU 4m 2.16s WALL This run was terminated on: 17:14:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=