Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:39:43 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 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 15 1567 1106 175 Max 66 53 16 1570 1121 177 Sum 2347 1879 547 56431 40095 6323 bravais-lattice index = 14 lattice parameter (alat) = 9.1916 a.u. unit-cell volume = 414.3821 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 9.191627 celldm(2)= 1.000000 celldm(3)= 0.616160 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.616160 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.622956 ) 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 PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) Sc 11.00 44.95590 Sc( 1.00) B 3.00 10.81100 B( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [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 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.2028695), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.4057391), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.6086086), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.8114781), wk = 0.0034722 k( 6) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 0.1924501 0.2028695), wk = 0.0416667 k( 8) = ( 0.0000000 0.1924501 0.4057391), wk = 0.0416667 k( 9) = ( 0.0000000 0.1924501 0.6086086), wk = 0.0416667 k( 10) = ( 0.0000000 0.1924501 -0.8114781), wk = 0.0208333 k( 11) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0208333 k( 12) = ( 0.0000000 0.3849002 0.2028695), wk = 0.0416667 k( 13) = ( 0.0000000 0.3849002 0.4057391), wk = 0.0416667 k( 14) = ( 0.0000000 0.3849002 0.6086086), wk = 0.0416667 k( 15) = ( 0.0000000 0.3849002 -0.8114781), wk = 0.0208333 k( 16) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0104167 k( 17) = ( 0.0000000 -0.5773503 0.2028695), wk = 0.0208333 k( 18) = ( 0.0000000 -0.5773503 0.4057391), wk = 0.0208333 k( 19) = ( 0.0000000 -0.5773503 0.6086086), wk = 0.0208333 k( 20) = ( 0.0000000 -0.5773503 -0.8114781), wk = 0.0104167 k( 21) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0208333 k( 22) = ( 0.1666667 0.2886751 0.2028695), wk = 0.0416667 k( 23) = ( 0.1666667 0.2886751 0.4057391), wk = 0.0416667 k( 24) = ( 0.1666667 0.2886751 0.6086086), wk = 0.0416667 k( 25) = ( 0.1666667 0.2886751 -0.8114781), wk = 0.0208333 k( 26) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0416667 k( 27) = ( 0.1666667 0.4811252 0.2028695), wk = 0.0833333 k( 28) = ( 0.1666667 0.4811252 0.4057391), wk = 0.0833333 k( 29) = ( 0.1666667 0.4811252 0.6086086), wk = 0.0833333 k( 30) = ( 0.1666667 0.4811252 -0.8114781), wk = 0.0416667 k( 31) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0069444 k( 32) = ( 0.3333333 0.5773503 0.2028695), wk = 0.0138889 k( 33) = ( 0.3333333 0.5773503 0.4057391), wk = 0.0138889 k( 34) = ( 0.3333333 0.5773503 0.6086086), wk = 0.0138889 k( 35) = ( 0.3333333 0.5773503 -0.8114781), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034722 k( 6) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 0.1666667 0.1250000), wk = 0.0416667 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0416667 k( 9) = ( 0.0000000 0.1666667 0.3750000), wk = 0.0416667 k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0208333 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0208333 k( 12) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0416667 k( 13) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0416667 k( 14) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0416667 k( 15) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0208333 k( 16) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 17) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0208333 k( 18) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 19) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0208333 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 21) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0208333 k( 22) = ( 0.1666667 0.1666667 0.1250000), wk = 0.0416667 k( 23) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0416667 k( 24) = ( 0.1666667 0.1666667 0.3750000), wk = 0.0416667 k( 25) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0208333 k( 26) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0416667 k( 27) = ( 0.1666667 0.3333333 0.1250000), wk = 0.0833333 k( 28) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 29) = ( 0.1666667 0.3333333 0.3750000), wk = 0.0833333 k( 30) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0416667 k( 31) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0069444 k( 32) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0138889 k( 33) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 34) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0138889 k( 35) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0069444 Dense grid: 56431 G-vectors FFT dimensions: ( 60, 60, 40) Smooth grid: 40095 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 286, 82) NL pseudopotentials 0.36 Mb ( 143, 164) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1570) G-vector shells 0.01 Mb ( 740) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.43 Mb ( 286, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.41 Mb ( 164, 2, 82) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 67.99600, renormalised to 68.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 44.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 10.9 secs total energy = -952.42616579 Ry Harris-Foulkes estimate = -954.36322157 Ry estimated scf accuracy < 2.37694005 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-03, avg # of iterations = 4.0 total cpu time spent up to now is 19.7 secs total energy = -951.70086678 Ry Harris-Foulkes estimate = -956.99614060 Ry estimated scf accuracy < 17.46329918 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-03, avg # of iterations = 4.5 total cpu time spent up to now is 27.9 secs total energy = -953.35551808 Ry Harris-Foulkes estimate = -954.02985335 Ry estimated scf accuracy < 2.85234572 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-03, avg # of iterations = 1.2 total cpu time spent up to now is 32.5 secs total energy = -953.80595775 Ry Harris-Foulkes estimate = -953.87084004 Ry estimated scf accuracy < 0.29276884 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-04, avg # of iterations = 4.1 total cpu time spent up to now is 39.2 secs total energy = -953.83782110 Ry Harris-Foulkes estimate = -953.84541200 Ry estimated scf accuracy < 0.02919025 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-05, avg # of iterations = 2.5 total cpu time spent up to now is 44.6 secs total energy = -953.83737215 Ry Harris-Foulkes estimate = -953.84062251 Ry estimated scf accuracy < 0.01848542 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 3.3 total cpu time spent up to now is 50.4 secs total energy = -953.83777776 Ry Harris-Foulkes estimate = -953.83869495 Ry estimated scf accuracy < 0.00390527 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-06, avg # of iterations = 4.4 total cpu time spent up to now is 56.9 secs total energy = -953.83833200 Ry Harris-Foulkes estimate = -953.83834114 Ry estimated scf accuracy < 0.00002224 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-08, avg # of iterations = 4.4 total cpu time spent up to now is 65.6 secs total energy = -953.83836295 Ry Harris-Foulkes estimate = -953.83836346 Ry estimated scf accuracy < 0.00000271 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-09, avg # of iterations = 4.1 total cpu time spent up to now is 72.7 secs total energy = -953.83836277 Ry Harris-Foulkes estimate = -953.83836464 Ry estimated scf accuracy < 0.00000616 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-09, avg # of iterations = 3.1 total cpu time spent up to now is 78.5 secs total energy = -953.83836343 Ry Harris-Foulkes estimate = -953.83836349 Ry estimated scf accuracy < 0.00000018 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 4.1 total cpu time spent up to now is 86.2 secs total energy = -953.83836353 Ry Harris-Foulkes estimate = -953.83836359 Ry estimated scf accuracy < 0.00000020 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 2.1 total cpu time spent up to now is 91.3 secs total energy = -953.83836354 Ry Harris-Foulkes estimate = -953.83836354 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 4.1 total cpu time spent up to now is 99.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4991 PWs) bands (ev): -75.5418 -75.5418 -75.4951 -75.4951 -75.4950 -75.4950 -41.2742 -41.2742 -41.2312 -41.2312 -41.1411 -41.1411 -39.6701 -39.6701 -39.5612 -39.5612 -39.5057 -39.5057 -39.3838 -39.3838 -39.2951 -39.2951 -39.2733 -39.2733 -32.7156 -32.7156 -11.6318 -11.6318 -11.1713 -11.1713 -11.0443 -11.0443 5.3942 5.3942 10.7342 10.7342 10.7731 10.7731 10.7740 10.7740 11.7397 11.7397 12.1799 12.1799 12.6944 12.6944 13.6637 13.6637 13.6668 13.6668 14.4576 14.4576 14.5128 14.5128 15.4053 15.4053 15.4340 15.4340 15.6257 15.6257 15.6797 15.6797 15.7328 15.7328 15.8176 15.8176 16.0350 16.0350 17.0355 17.0355 17.6281 17.6281 17.6630 17.6630 18.1303 18.1303 18.1793 18.1793 20.2493 20.2493 20.2614 20.2614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.2029 ( 5008 PWs) bands (ev): -75.5426 -75.5426 -75.4949 -75.4949 -75.4949 -75.4949 -41.2752 -41.2752 -41.2322 -41.2322 -41.1427 -41.1427 -39.6718 -39.6718 -39.5621 -39.5621 -39.5080 -39.5080 -39.3857 -39.3857 -39.2954 -39.2954 -39.2743 -39.2743 -32.7074 -32.7074 -11.6421 -11.6421 -11.1635 -11.1635 -11.0972 -11.0972 5.6420 5.6420 10.2865 10.2865 11.0330 11.0330 11.0337 11.0337 12.1274 12.1274 12.2843 12.2843 12.7007 12.7007 13.7066 13.7066 13.7176 13.7176 13.8741 13.8741 13.9114 13.9114 15.5772 15.5772 15.5962 15.5962 15.7041 15.7041 15.7053 15.7053 15.9837 15.9837 16.0424 16.0424 16.0604 16.0604 17.0093 17.0093 17.0336 17.0336 17.9936 17.9936 18.0390 18.0390 18.1865 18.1865 20.1201 20.1201 20.1242 20.1242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.4057 ( 5002 PWs) bands (ev): -75.5402 -75.5402 -75.4949 -75.4949 -75.4949 -75.4949 -41.2775 -41.2775 -41.2345 -41.2345 -41.1455 -41.1455 -39.6760 -39.6760 -39.5638 -39.5638 -39.5140 -39.5140 -39.3893 -39.3893 -39.2954 -39.2954 -39.2767 -39.2767 -32.6876 -32.6876 -11.6851 -11.6851 -11.2038 -11.2038 -11.1446 -11.1446 6.3604 6.3604 9.7067 9.7067 11.5527 11.5527 11.7684 11.7684 11.7691 11.7691 12.9551 12.9551 13.1272 13.1272 13.1302 13.1302 13.1720 13.1720 13.8423 13.8423 13.8441 13.8441 15.4467 15.4467 15.5082 15.5082 15.7586 15.7586 15.7622 15.7622 15.8658 15.8658 16.2076 16.2076 16.3565 16.3565 16.3839 16.3839 17.0331 17.0331 17.5298 17.5298 17.5658 17.5658 19.1108 19.1108 20.4070 20.4070 20.4252 20.4252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6616 0.6616 0.2077 0.2077 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 0.6086 ( 4984 PWs) bands (ev): -75.5411 -75.5411 -75.4930 -75.4930 -75.4930 -75.4930 -41.2793 -41.2793 -41.2364 -41.2364 -41.1494 -41.1494 -39.6797 -39.6797 -39.5659 -39.5659 -39.5197 -39.5197 -39.3931 -39.3931 -39.2956 -39.2956 -39.2787 -39.2787 -32.6677 -32.6677 -11.7595 -11.7595 -11.2750 -11.2750 -11.1257 -11.1257 7.4678 7.4678 9.3183 9.3183 10.3884 10.3884 12.6488 12.6488 12.6826 12.6826 12.7962 12.7962 12.7963 12.7963 13.2647 13.2647 13.8297 13.8297 13.9673 13.9673 13.9753 13.9753 15.2961 15.2961 15.3775 15.3775 15.7014 15.7014 15.7114 15.7114 15.8318 15.8318 15.8690 15.8690 16.2132 16.2132 16.2313 16.2313 16.7271 16.7271 16.7528 16.7528 17.0401 17.0401 20.2728 20.2728 21.0433 21.0433 21.0705 21.0705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 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 0.0000-0.8115 ( 4984 PWs) bands (ev): -75.5402 -75.5402 -75.4933 -75.4933 -75.4933 -75.4933 -41.2804 -41.2804 -41.2375 -41.2375 -41.1506 -41.1506 -39.6816 -39.6816 -39.5668 -39.5668 -39.5222 -39.5222 -39.3946 -39.3946 -39.2955 -39.2955 -39.2796 -39.2796 -32.6595 -32.6595 -11.7994 -11.7994 -11.2944 -11.2944 -11.1178 -11.1178 8.5811 8.5811 9.1822 9.1822 9.2163 9.2163 12.4805 12.4805 12.5125 12.5125 13.3877 13.3877 13.4550 13.4550 13.4596 13.4596 14.0045 14.0045 14.0146 14.0146 14.1333 14.1333 15.2360 15.2360 15.3275 15.3275 15.5575 15.5575 15.6560 15.6560 15.8532 15.8532 15.8927 15.8927 16.0948 16.0948 16.1121 16.1121 16.1554 16.1554 16.1790 16.1790 17.0413 17.0413 20.8442 20.8442 20.9097 20.9097 20.9482 20.9482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.0000 ( 4997 PWs) bands (ev): -75.5395 -75.5395 -75.4982 -75.4982 -75.4949 -75.4949 -41.2682 -41.2682 -41.2290 -41.2290 -41.1470 -41.1470 -39.6624 -39.6624 -39.5619 -39.5619 -39.5091 -39.5091 -39.3804 -39.3804 -39.3011 -39.3011 -39.2780 -39.2780 -32.7152 -32.7152 -11.6335 -11.6335 -11.1736 -11.1736 -11.0450 -11.0450 5.6020 5.6020 9.5685 9.5685 10.8536 10.8536 11.8133 11.8133 11.8640 11.8640 12.2497 12.2497 12.8067 12.8067 13.6225 13.6225 13.6741 13.6741 14.3854 14.3854 14.5802 14.5802 15.1084 15.1084 15.1547 15.1547 15.3240 15.3240 15.5542 15.5542 15.6857 15.6857 15.7436 15.7436 15.9892 15.9892 17.2687 17.2687 17.5114 17.5114 18.1055 18.1055 18.2665 18.2665 18.2848 18.2848 20.2036 20.2036 20.2566 20.2566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1925 0.2029 ( 4989 PWs) bands (ev): -75.5390 -75.5390 -75.4976 -75.4976 -75.4945 -75.4945 -41.2691 -41.2691 -41.2299 -41.2299 -41.1483 -41.1483 -39.6639 -39.6639 -39.5627 -39.5627 -39.5115 -39.5115 -39.3819 -39.3819 -39.3012 -39.3012 -39.2789 -39.2789 -32.7071 -32.7071 -11.6435 -11.6435 -11.1655 -11.1655 -11.0977 -11.0977 5.8453 5.8453 9.5738 9.5738 11.1072 11.1072 11.4789 11.4789 12.2040 12.2040 12.5087 12.5087 12.7735 12.7735 13.5697 13.5697 13.6458 13.6458 13.9364 13.9364 14.0842 14.0842 15.2473 15.2473 15.4010 15.4010 15.4388 15.4388 15.6685 15.6685 15.8179 15.8179 15.8500 15.8500 15.9352 15.9352 17.3334 17.3334 17.4160 17.4160 18.0203 18.0203 18.1281 18.1281 18.3262 18.3262 20.0517 20.0517 20.0933 20.0933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1925 0.4057 ( 4998 PWs) bands (ev): -75.5381 -75.5381 -75.4973 -75.4973 -75.4946 -75.4946 -41.2714 -41.2714 -41.2322 -41.2322 -41.1515 -41.1515 -39.6680 -39.6680 -39.5649 -39.5649 -39.5173 -39.5173 -39.3854 -39.3854 -39.3015 -39.3015 -39.2812 -39.2812 -32.6875 -32.6875 -11.6855 -11.6855 -11.2040 -11.2040 -11.1459 -11.1459 6.5486 6.5486 9.4476 9.4476 11.6240 11.6240 11.7851 11.7851 11.8208 11.8208 12.7666 12.7666 13.1803 13.1803 13.1955 13.1955 13.2968 13.2968 13.8870 13.8870 13.9650 13.9650 15.1384 15.1384 15.3756 15.3756 15.4897 15.4897 15.5906 15.5906 15.7598 15.7598 16.1074 16.1074 16.2525 16.2525 16.7773 16.7773 17.3634 17.3634 17.6743 17.6743 17.7236 17.7236 19.0676 19.0676 20.0993 20.0993 20.1233 20.1233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.6086 ( 5015 PWs) bands (ev): -75.5382 -75.5382 -75.4968 -75.4968 -75.4943 -75.4943 -41.2737 -41.2737 -41.2345 -41.2345 -41.1550 -41.1550 -39.6721 -39.6721 -39.5673 -39.5673 -39.5232 -39.5232 -39.3889 -39.3889 -39.3019 -39.3019 -39.2834 -39.2834 -32.6678 -32.6678 -11.7591 -11.7591 -11.2749 -11.2749 -11.1262 -11.1262 7.6275 7.6275 9.2410 9.2410 10.4982 10.4982 12.3804 12.3804 12.6308 12.6308 12.7256 12.7256 12.9344 12.9344 13.3727 13.3727 13.6917 13.6917 13.9893 13.9893 14.0068 14.0068 15.1701 15.1701 15.3065 15.3065 15.4738 15.4738 15.4984 15.4984 15.6506 15.6506 15.9107 15.9107 16.2089 16.2089 16.6931 16.6931 16.8272 16.8272 16.8902 16.8902 17.3078 17.3078 20.0567 20.0567 20.3972 20.3972 20.5375 20.5375 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1925-0.8115 ( 5004 PWs) bands (ev): -75.5383 -75.5383 -75.4961 -75.4961 -75.4935 -75.4935 -41.2745 -41.2745 -41.2354 -41.2354 -41.1565 -41.1565 -39.6737 -39.6737 -39.5683 -39.5683 -39.5254 -39.5254 -39.3903 -39.3903 -39.3021 -39.3021 -39.2842 -39.2842 -32.6596 -32.6596 -11.7986 -11.7986 -11.2941 -11.2941 -11.1180 -11.1180 8.6745 8.6745 9.1523 9.1523 9.3959 9.3959 12.3339 12.3339 12.5652 12.5652 13.1940 13.1940 13.4504 13.4504 13.5666 13.5666 13.8265 13.8265 13.8867 13.8867 14.0310 14.0310 15.2869 15.2869 15.3740 15.3740 15.4333 15.4333 15.4589 15.4589 15.6421 15.6421 15.8563 15.8563 16.1272 16.1272 16.1429 16.1429 16.2373 16.2373 16.7576 16.7576 17.2603 17.2603 20.3258 20.3258 20.4608 20.4608 20.8430 20.8430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 5006 PWs) bands (ev): -75.5324 -75.5324 -75.5057 -75.5057 -75.4951 -75.4951 -41.2565 -41.2565 -41.2206 -41.2206 -41.1625 -41.1625 -39.6433 -39.6433 -39.5667 -39.5667 -39.5163 -39.5163 -39.3700 -39.3700 -39.3171 -39.3171 -39.2864 -39.2864 -32.7146 -32.7146 -11.6369 -11.6369 -11.1782 -11.1782 -11.0464 -11.0464 6.1735 6.1735 8.4321 8.4321 11.0341 11.0341 12.1676 12.1676 12.1892 12.1892 12.6986 12.6986 13.0866 13.0866 13.5560 13.5560 13.6593 13.6593 13.8829 13.8829 14.6558 14.6558 14.7212 14.7212 14.8376 14.8376 15.0504 15.0504 15.2950 15.2950 15.5266 15.5266 15.7474 15.7474 15.9359 15.9359 17.3011 17.3011 17.6224 17.6224 17.9831 17.9831 18.7770 18.7770 18.9870 18.9870 20.1065 20.1065 20.6335 20.6335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3849 0.2029 ( 5010 PWs) bands (ev): -75.5325 -75.5325 -75.5052 -75.5052 -75.4951 -75.4951 -41.2574 -41.2574 -41.2215 -41.2215 -41.1638 -41.1638 -39.6448 -39.6448 -39.5680 -39.5680 -39.5184 -39.5184 -39.3712 -39.3712 -39.3176 -39.3176 -39.2872 -39.2872 -32.7066 -32.7066 -11.6462 -11.6462 -11.1695 -11.1695 -11.0987 -11.0987 6.4024 6.4024 8.5601 8.5601 11.2711 11.2711 11.8141 11.8141 12.4142 12.4142 12.7437 12.7437 12.9494 12.9494 13.5518 13.5518 13.6016 13.6016 13.8498 13.8498 14.3920 14.3920 14.6915 14.6915 14.9468 14.9468 14.9989 14.9989 15.4294 15.4294 15.7289 15.7289 15.7617 15.7617 15.8694 15.8694 17.5425 17.5425 17.6869 17.6869 18.0576 18.0576 18.4358 18.4358 18.9218 18.9218 19.8733 19.8733 20.3145 20.3145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3849 0.4057 ( 5002 PWs) bands (ev): -75.5312 -75.5312 -75.5044 -75.5044 -75.4948 -75.4948 -41.2597 -41.2597 -41.2239 -41.2239 -41.1667 -41.1667 -39.6487 -39.6487 -39.5711 -39.5711 -39.5235 -39.5235 -39.3740 -39.3740 -39.3187 -39.3187 -39.2890 -39.2890 -32.6873 -32.6873 -11.6864 -11.6864 -11.2045 -11.2045 -11.1483 -11.1483 7.0596 7.0596 8.8365 8.8365 11.6297 11.6297 11.8769 11.8769 11.9163 11.9163 12.5550 12.5550 13.2037 13.2037 13.3387 13.3387 13.6616 13.6616 13.9169 13.9169 14.2510 14.2510 14.7083 14.7083 14.9233 14.9233 15.0027 15.0027 15.2761 15.2761 15.6136 15.6136 15.8905 15.8905 16.4686 16.4686 17.2121 17.2121 17.6058 17.6058 18.0371 18.0371 18.1674 18.1674 19.0554 19.0554 19.5529 19.5529 20.0449 20.0449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 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 0.6086 ( 5016 PWs) bands (ev): -75.5307 -75.5307 -75.5040 -75.5040 -75.4946 -75.4946 -41.2620 -41.2620 -41.2264 -41.2264 -41.1698 -41.1698 -39.6526 -39.6526 -39.5745 -39.5745 -39.5286 -39.5286 -39.3767 -39.3767 -39.3198 -39.3198 -39.2908 -39.2908 -32.6678 -32.6678 -11.7581 -11.7581 -11.2746 -11.2746 -11.1271 -11.1271 8.0451 8.0451 9.0325 9.0325 10.7667 10.7667 11.8203 11.8203 12.4511 12.4511 12.6321 12.6321 13.1712 13.1712 13.3720 13.3720 13.7866 13.7866 14.0463 14.0463 14.1083 14.1083 14.9336 14.9336 14.9779 14.9779 15.0500 15.0500 15.3296 15.3296 15.5025 15.5025 15.9488 15.9488 16.1334 16.1334 17.0185 17.0185 17.2018 17.2018 17.4085 17.4085 17.8158 17.8158 19.6283 19.6283 19.6437 19.6437 20.3632 20.3632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3849-0.8115 ( 5022 PWs) bands (ev): -75.5303 -75.5303 -75.5042 -75.5042 -75.4944 -75.4944 -41.2629 -41.2629 -41.2275 -41.2275 -41.1711 -41.1711 -39.6543 -39.6543 -39.5759 -39.5759 -39.5309 -39.5309 -39.3778 -39.3778 -39.3202 -39.3202 -39.2916 -39.2916 -32.6598 -32.6598 -11.7970 -11.7970 -11.2935 -11.2935 -11.1183 -11.1183 8.8834 8.8834 9.0994 9.0994 9.8743 9.8743 11.9806 11.9806 12.3948 12.3948 12.7529 12.7529 13.3939 13.3939 13.4816 13.4816 13.8537 13.8537 13.9846 13.9846 14.0402 14.0402 14.9130 14.9130 15.0286 15.0286 15.3025 15.3025 15.5785 15.5785 15.6824 15.6824 15.9561 15.9561 16.0480 16.0480 16.1559 16.1559 16.3141 16.3141 17.6780 17.6780 17.8058 17.8058 19.7538 19.7538 19.7646 19.7646 20.8454 20.8454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9779 0.9779 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 0.0000 ( 5016 PWs) bands (ev): -75.5272 -75.5272 -75.5113 -75.5113 -75.4955 -75.4955 -41.2514 -41.2514 -41.2108 -41.2108 -41.1751 -41.1751 -39.6303 -39.6303 -39.5730 -39.5730 -39.5195 -39.5195 -39.3604 -39.3604 -39.3301 -39.3301 -39.2901 -39.2901 -32.7142 -32.7142 -11.6387 -11.6387 -11.1805 -11.1805 -11.0471 -11.0471 6.7232 6.7232 7.7015 7.7015 11.1369 11.1369 12.1738 12.1738 12.4693 12.4693 12.9200 12.9200 13.2712 13.2712 13.4428 13.4428 13.6077 13.6077 13.6333 13.6333 14.4587 14.4587 14.5163 14.5163 15.0362 15.0362 15.1247 15.1247 15.1697 15.1697 15.2069 15.2069 15.7767 15.7767 15.9265 15.9265 17.2108 17.2108 17.8243 17.8243 17.8397 17.8397 19.1073 19.1073 19.7847 19.7847 19.8657 19.8657 20.0596 20.0596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.5774 0.2029 ( 4998 PWs) bands (ev): -75.5265 -75.5265 -75.5107 -75.5107 -75.4948 -75.4948 -41.2522 -41.2522 -41.2117 -41.2117 -41.1762 -41.1762 -39.6317 -39.6317 -39.5746 -39.5746 -39.5213 -39.5213 -39.3612 -39.3612 -39.3309 -39.3309 -39.2906 -39.2906 -32.7063 -32.7063 -11.6475 -11.6475 -11.1715 -11.1715 -11.0992 -11.0992 6.9353 6.9353 7.8757 7.8757 11.3629 11.3629 11.9045 11.9045 12.6072 12.6072 12.7147 12.7147 13.0199 13.0199 13.5881 13.5881 13.7005 13.7005 13.7626 13.7626 14.4175 14.4175 14.4994 14.4994 14.7257 14.7257 15.0439 15.0439 15.0920 15.0920 15.7051 15.7051 15.7669 15.7669 15.8403 15.8403 17.5103 17.5103 17.7987 17.7987 18.0975 18.0975 18.6090 18.6090 19.7433 19.7433 19.7677 19.7677 19.9831 19.9831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.5774 0.4057 ( 5026 PWs) bands (ev): -75.5260 -75.5260 -75.5107 -75.5107 -75.4954 -75.4954 -41.2547 -41.2547 -41.2144 -41.2144 -41.1791 -41.1791 -39.6354 -39.6354 -39.5787 -39.5787 -39.5260 -39.5260 -39.3634 -39.3634 -39.3330 -39.3330 -39.2924 -39.2924 -32.6871 -32.6871 -11.6868 -11.6868 -11.2047 -11.2047 -11.1495 -11.1495 7.5381 7.5381 8.3201 8.3201 11.5671 11.5671 11.9161 11.9161 11.9620 11.9620 12.5828 12.5828 13.1384 13.1384 13.4588 13.4588 13.8567 13.8567 14.1504 14.1504 14.3288 14.3288 14.4280 14.4280 14.6341 14.6341 14.8229 14.8229 15.0170 15.0170 15.5831 15.5831 15.7919 15.7919 16.5985 16.5985 17.4091 17.4091 17.6707 17.6707 17.9982 17.9982 18.6745 18.6745 19.0363 19.0363 19.3936 19.3936 20.1190 20.1190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.6086 ( 5020 PWs) bands (ev): -75.5253 -75.5253 -75.5099 -75.5099 -75.4944 -75.4944 -41.2568 -41.2568 -41.2170 -41.2170 -41.1820 -41.1820 -39.6390 -39.6390 -39.5828 -39.5828 -39.5306 -39.5306 -39.3653 -39.3653 -39.3348 -39.3348 -39.2940 -39.2940 -32.6679 -32.6679 -11.7576 -11.7576 -11.2745 -11.2745 -11.1276 -11.1276 8.4170 8.4170 8.7912 8.7912 10.9576 10.9576 11.5008 11.5008 12.2662 12.2662 12.6410 12.6410 13.2807 13.2807 13.3078 13.3078 13.9279 13.9279 14.2083 14.2083 14.3116 14.3116 14.5008 14.5008 14.7217 14.7217 14.9906 14.9906 15.3621 15.3621 15.3939 15.3939 15.7908 15.7908 16.2214 16.2214 17.0950 17.0950 17.3571 17.3571 17.7818 17.7818 18.1539 18.1539 19.2071 19.2071 19.6350 19.6350 20.1548 20.1548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.5774-0.8115 ( 5024 PWs) bands (ev): -75.5243 -75.5243 -75.5097 -75.5097 -75.4949 -75.4949 -41.2579 -41.2579 -41.2181 -41.2181 -41.1830 -41.1830 -39.6406 -39.6406 -39.5845 -39.5845 -39.5326 -39.5326 -39.3660 -39.3660 -39.3355 -39.3355 -39.2946 -39.2946 -32.6599 -32.6599 -11.7962 -11.7962 -11.2932 -11.2932 -11.1184 -11.1184 8.9854 8.9854 9.0967 9.0967 10.2631 10.2631 11.7842 11.7842 11.8355 11.8355 12.9472 12.9472 13.2206 13.2206 13.3386 13.3386 14.0406 14.0406 14.0683 14.0683 14.3069 14.3069 14.6071 14.6071 14.7153 14.7153 15.2861 15.2861 15.6461 15.6461 15.7372 15.7372 15.7983 15.7983 16.0000 16.0000 16.1524 16.1524 16.5624 16.5624 17.8568 17.8568 18.6123 18.6123 19.4225 19.4225 19.5901 19.5901 20.1605 20.1605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.2887-0.0000 ( 4989 PWs) bands (ev): -75.5342 -75.5342 -75.5028 -75.5028 -75.4951 -75.4951 -41.2591 -41.2591 -41.2235 -41.2235 -41.1578 -41.1578 -39.6486 -39.6486 -39.5649 -39.5649 -39.5144 -39.5144 -39.3732 -39.3732 -39.3116 -39.3116 -39.2849 -39.2849 -32.7147 -32.7147 -11.6361 -11.6361 -11.1771 -11.1771 -11.0461 -11.0461 5.9947 5.9947 8.7578 8.7578 10.8351 10.8351 12.0868 12.0868 12.4025 12.4025 12.4431 12.4431 13.0073 13.0073 13.5311 13.5311 13.7101 13.7101 14.0411 14.0411 14.6910 14.6910 14.7744 14.7744 14.8713 14.8713 15.0685 15.0685 15.3281 15.3281 15.6708 15.6708 15.7875 15.7875 15.8694 15.8694 17.3546 17.3546 17.5265 17.5265 18.0153 18.0153 18.5938 18.5938 18.8976 18.8976 20.0878 20.0878 20.4710 20.4710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.2887 0.2029 ( 5002 PWs) bands (ev): -75.5343 -75.5343 -75.5028 -75.5028 -75.4952 -75.4952 -41.2602 -41.2602 -41.2245 -41.2245 -41.1592 -41.1592 -39.6502 -39.6502 -39.5661 -39.5661 -39.5166 -39.5166 -39.3747 -39.3747 -39.3120 -39.3120 -39.2858 -39.2858 -32.7067 -32.7067 -11.6455 -11.6455 -11.1685 -11.1685 -11.0985 -11.0985 6.2282 6.2282 8.8566 8.8566 11.0648 11.0648 11.8355 11.8355 12.3925 12.3925 12.8045 12.8045 12.8428 12.8428 13.4917 13.4917 13.5701 13.5701 14.0060 14.0060 14.2356 14.2356 14.8395 14.8395 15.0166 15.0166 15.2049 15.2049 15.5151 15.5151 15.5916 15.5916 15.7294 15.7294 16.0027 16.0027 17.5489 17.5489 17.6119 17.6119 17.9972 17.9972 18.5319 18.5319 18.5877 18.5877 19.9318 19.9318 20.2364 20.2364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.2887 0.4057 ( 5003 PWs) bands (ev): -75.5332 -75.5332 -75.5026 -75.5026 -75.4947 -75.4947 -41.2624 -41.2624 -41.2270 -41.2270 -41.1622 -41.1622 -39.6541 -39.6541 -39.5689 -39.5689 -39.5220 -39.5220 -39.3777 -39.3777 -39.3128 -39.3128 -39.2879 -39.2879 -32.6873 -32.6873 -11.6862 -11.6862 -11.2043 -11.2043 -11.1477 -11.1477 6.9009 6.9009 9.0347 9.0347 11.6001 11.6001 11.8119 11.8119 11.8784 11.8784 12.6738 12.6738 13.1728 13.1728 13.3149 13.3149 13.5304 13.5304 14.0188 14.0188 14.0907 14.0907 14.8266 14.8266 14.9734 14.9734 15.2969 15.2969 15.3972 15.3972 15.5422 15.5422 15.8936 15.8936 16.3537 16.3537 17.1190 17.1190 17.7319 17.7319 17.8936 17.8936 18.0289 18.0289 18.9087 18.9087 19.8763 19.8763 19.9733 19.9733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7074 0.7074 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 0.6086 ( 5017 PWs) bands (ev): -75.5327 -75.5327 -75.5022 -75.5022 -75.4945 -75.4945 -41.2647 -41.2647 -41.2294 -41.2294 -41.1654 -41.1654 -39.6581 -39.6581 -39.5720 -39.5720 -39.5274 -39.5274 -39.3806 -39.3806 -39.3136 -39.3136 -39.2899 -39.2899 -32.6678 -32.6678 -11.7583 -11.7583 -11.2747 -11.2747 -11.1269 -11.1269 7.9182 7.9182 9.1079 9.1079 10.6890 10.6890 12.0703 12.0703 12.2233 12.2233 12.9016 12.9016 12.9862 12.9862 13.5458 13.5458 13.5805 13.5805 14.0369 14.0369 14.1219 14.1219 14.8860 14.8860 15.0558 15.0558 15.2804 15.2804 15.3617 15.3617 15.5285 15.5285 16.1387 16.1387 16.1592 16.1592 16.6784 16.6784 16.9141 16.9141 17.4109 17.4109 17.8080 17.8080 19.5881 19.5881 19.9956 19.9956 20.3763 20.3763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.2887-0.8115 ( 5008 PWs) bands (ev): -75.5320 -75.5320 -75.5018 -75.5018 -75.4941 -75.4941 -41.2656 -41.2656 -41.2303 -41.2303 -41.1665 -41.1665 -39.6597 -39.6597 -39.5733 -39.5733 -39.5295 -39.5295 -39.3817 -39.3817 -39.3138 -39.3138 -39.2906 -39.2906 -32.6597 -32.6597 -11.7974 -11.7974 -11.2936 -11.2936 -11.1182 -11.1182 8.8298 8.8298 9.1094 9.1094 9.7347 9.7347 12.0767 12.0767 12.6077 12.6077 12.6889 12.6889 13.3996 13.3996 13.5873 13.5873 13.7519 13.7519 13.9723 13.9723 14.0224 14.0224 14.8517 14.8517 15.3165 15.3165 15.3664 15.3664 15.4987 15.4987 15.6644 15.6644 16.0155 16.0155 16.1160 16.1160 16.1975 16.1975 16.2813 16.2813 17.0652 17.0652 17.8438 17.8438 19.7959 19.7959 20.0364 20.0364 20.9272 20.9272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4982 PWs) bands (ev): -75.5259 -75.5259 -75.5107 -75.5107 -75.4951 -75.4951 -41.2509 -41.2509 -41.2114 -41.2114 -41.1743 -41.1743 -39.6298 -39.6298 -39.5739 -39.5739 -39.5188 -39.5188 -39.3615 -39.3615 -39.3264 -39.3264 -39.2920 -39.2920 -32.7142 -32.7142 -11.6387 -11.6387 -11.1805 -11.1805 -11.0471 -11.0471 6.6548 6.6548 7.8641 7.8641 10.7189 10.7189 12.4716 12.4716 12.6096 12.6096 12.8925 12.8925 13.3010 13.3010 13.4292 13.4292 13.4966 13.4966 13.7495 13.7495 14.3099 14.3099 14.6028 14.6028 15.0037 15.0037 15.0708 15.0708 15.0818 15.0818 15.4420 15.4420 15.7744 15.7744 15.9016 15.9016 17.2368 17.2368 17.7328 17.7328 17.8757 17.8757 19.2338 19.2338 19.4006 19.4006 19.9344 19.9344 20.5424 20.5424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.4811 0.2029 ( 5007 PWs) bands (ev): -75.5267 -75.5267 -75.5107 -75.5107 -75.4953 -75.4953 -41.2519 -41.2519 -41.2125 -41.2125 -41.1758 -41.1758 -39.6313 -39.6313 -39.5757 -39.5757 -39.5208 -39.5208 -39.3626 -39.3626 -39.3274 -39.3274 -39.2928 -39.2928 -32.7063 -32.7063 -11.6475 -11.6475 -11.1715 -11.1715 -11.0993 -11.0993 6.8693 6.8693 8.0273 8.0273 10.9188 10.9188 12.1658 12.1658 12.7043 12.7043 12.7820 12.7820 13.0133 13.0133 13.4484 13.4484 13.6959 13.6959 13.9302 13.9302 14.3207 14.3207 14.5495 14.5495 14.7835 14.7835 14.9833 14.9833 15.2506 15.2506 15.4559 15.4559 15.6618 15.6618 16.0273 16.0273 17.5300 17.5300 17.8117 17.8117 18.0368 18.0368 18.7703 18.7703 19.3262 19.3262 19.7827 19.7827 20.4696 20.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.4811 0.4057 ( 5019 PWs) bands (ev): -75.5260 -75.5260 -75.5105 -75.5105 -75.4951 -75.4951 -41.2542 -41.2542 -41.2152 -41.2152 -41.1787 -41.1787 -39.6350 -39.6350 -39.5797 -39.5797 -39.5255 -39.5255 -39.3647 -39.3647 -39.3293 -39.3293 -39.2946 -39.2946 -32.6871 -32.6871 -11.6868 -11.6868 -11.2046 -11.2046 -11.1495 -11.1495 7.4787 7.4787 8.4414 8.4414 11.3644 11.3644 11.8688 11.8688 11.9162 11.9162 12.8231 12.8231 13.1117 13.1117 13.4434 13.4434 13.8647 13.8647 14.1207 14.1207 14.3566 14.3566 14.4974 14.4974 14.6351 14.6351 14.9855 14.9855 15.0908 15.0908 15.4290 15.4290 15.7036 15.7036 16.3846 16.3846 17.5282 17.5282 17.9308 17.9308 18.1502 18.1502 18.3620 18.3620 18.7421 18.7421 19.7361 19.7361 20.1700 20.1700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1989 0.1989 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 0.4811 0.6086 ( 5019 PWs) bands (ev): -75.5254 -75.5254 -75.5098 -75.5098 -75.4943 -75.4943 -41.2564 -41.2564 -41.2177 -41.2177 -41.1816 -41.1816 -39.6386 -39.6386 -39.5837 -39.5837 -39.5302 -39.5302 -39.3667 -39.3667 -39.3311 -39.3311 -39.2962 -39.2962 -32.6679 -32.6679 -11.7576 -11.7576 -11.2745 -11.2745 -11.1276 -11.1276 8.3613 8.3613 8.8758 8.8758 10.9657 10.9657 11.5828 11.5828 11.8939 11.8939 12.9072 12.9072 13.1446 13.1446 13.4786 13.4786 13.8028 13.8028 14.0851 14.0851 14.3243 14.3243 14.5604 14.5604 14.9628 14.9628 15.0966 15.0966 15.2629 15.2629 15.4104 15.4104 15.8206 15.8206 16.3677 16.3677 16.7495 16.7495 16.9712 16.9712 18.0053 18.0053 18.3796 18.3796 19.2165 19.2165 19.7148 19.7148 20.1661 20.1661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4637 0.4637 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 0.4811-0.8115 ( 5030 PWs) bands (ev): -75.5249 -75.5249 -75.5100 -75.5100 -75.4945 -75.4945 -41.2574 -41.2574 -41.2189 -41.2189 -41.1828 -41.1828 -39.6402 -39.6402 -39.5855 -39.5855 -39.5322 -39.5322 -39.3675 -39.3675 -39.3318 -39.3318 -39.2968 -39.2968 -32.6599 -32.6599 -11.7962 -11.7962 -11.2932 -11.2932 -11.1184 -11.1184 9.0015 9.0015 9.0803 9.0803 10.2914 10.2914 11.7567 11.7567 11.7911 11.7911 12.9032 12.9032 13.2833 13.2833 13.4338 13.4338 13.8264 13.8264 13.9921 13.9921 14.2580 14.2580 14.6105 14.6105 15.1448 15.1448 15.3736 15.3736 15.6082 15.6082 15.7154 15.7154 15.8453 15.8453 15.9268 15.9268 16.1301 16.1301 16.5611 16.5611 17.5130 17.5130 18.6459 18.6459 19.4780 19.4780 19.6608 19.6608 20.2717 20.2717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.5774-0.0000 ( 4983 PWs) bands (ev): -75.5192 -75.5192 -75.5192 -75.5192 -75.4935 -75.4935 -41.2477 -41.2477 -41.2025 -41.2025 -41.1852 -41.1852 -39.6198 -39.6198 -39.5813 -39.5813 -39.5196 -39.5196 -39.3562 -39.3562 -39.3307 -39.3307 -39.2965 -39.2965 -32.7140 -32.7140 -11.6395 -11.6395 -11.1817 -11.1817 -11.0474 -11.0474 7.2706 7.2706 7.2726 7.2726 10.4184 10.4184 12.8970 12.8970 12.9131 12.9131 12.9790 12.9790 12.9938 12.9938 13.3818 13.3818 13.6902 13.6902 13.8286 13.8286 13.8462 13.8462 14.6947 14.6947 14.7494 14.7494 15.0251 15.0251 15.4008 15.4008 15.4454 15.4454 15.4473 15.4473 16.0358 16.0358 17.2289 17.2289 17.7804 17.7804 17.7887 17.7887 19.5867 19.5867 19.5883 19.5883 20.2256 20.2256 20.2618 20.2618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.5774 0.2029 ( 4998 PWs) bands (ev): -75.5184 -75.5184 -75.5184 -75.5184 -75.4954 -75.4954 -41.2492 -41.2492 -41.2035 -41.2035 -41.1862 -41.1862 -39.6214 -39.6214 -39.5834 -39.5834 -39.5213 -39.5213 -39.3567 -39.3567 -39.3320 -39.3320 -39.2973 -39.2973 -32.7062 -32.7062 -11.6482 -11.6482 -11.1725 -11.1725 -11.0996 -11.0996 7.4624 7.4624 7.4643 7.4643 10.6168 10.6168 12.5361 12.5361 12.5469 12.5469 12.9988 12.9988 13.0040 13.0040 13.4215 13.4215 13.9020 13.9020 13.9954 13.9954 14.0106 14.0106 14.6665 14.6665 14.7224 14.7224 14.9235 14.9235 15.2036 15.2036 15.4089 15.4089 15.4333 15.4333 16.1153 16.1153 17.5309 17.5309 17.9405 17.9405 17.9542 17.9542 19.1794 19.1794 19.1849 19.1849 20.2639 20.2639 20.2956 20.2956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.5774 0.4057 ( 5025 PWs) bands (ev): -75.5184 -75.5184 -75.5184 -75.5184 -75.4952 -75.4952 -41.2515 -41.2515 -41.2064 -41.2064 -41.1891 -41.1891 -39.6247 -39.6247 -39.5881 -39.5881 -39.5259 -39.5259 -39.3581 -39.3581 -39.3349 -39.3349 -39.2989 -39.2989 -32.6871 -32.6871 -11.6870 -11.6870 -11.2047 -11.2047 -11.1502 -11.1502 7.9885 7.9885 7.9904 7.9904 11.0953 11.0953 11.9010 11.9010 11.9104 11.9104 13.0358 13.0358 13.0370 13.0370 13.5324 13.5324 14.0060 14.0060 14.0490 14.0490 14.4133 14.4133 14.6769 14.6769 14.7299 14.7299 14.7829 14.7829 14.9129 14.9129 15.3883 15.3883 15.4535 15.4535 16.2605 16.2605 18.0292 18.0292 18.0455 18.0455 18.1825 18.1825 18.3754 18.3754 18.3964 18.3964 20.1479 20.1479 20.1629 20.1629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.5774 0.6086 ( 5043 PWs) bands (ev): -75.5179 -75.5179 -75.5179 -75.5179 -75.4955 -75.4955 -41.2540 -41.2540 -41.2091 -41.2091 -41.1919 -41.1919 -39.6280 -39.6280 -39.5928 -39.5928 -39.5304 -39.5304 -39.3592 -39.3592 -39.3377 -39.3377 -39.3005 -39.3005 -32.6679 -32.6679 -11.7574 -11.7574 -11.2744 -11.2744 -11.1278 -11.1278 8.6745 8.6745 8.6767 8.6767 11.2864 11.2864 11.2899 11.2899 11.5367 11.5367 13.0600 13.0600 13.0795 13.0795 13.7066 13.7066 13.7819 13.7819 13.8309 13.8309 14.3022 14.3022 14.9006 14.9006 14.9834 14.9834 14.9996 14.9996 15.3505 15.3505 15.4540 15.4540 15.4968 15.4968 16.4411 16.4411 16.6995 16.6995 16.7197 16.7197 18.2620 18.2620 18.9349 18.9349 18.9556 18.9556 19.8594 19.8594 19.8682 19.8682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0039 0.0039 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 0.5774-0.8115 ( 5028 PWs) bands (ev): -75.5179 -75.5179 -75.5179 -75.5179 -75.4935 -75.4935 -41.2544 -41.2544 -41.2104 -41.2104 -41.1931 -41.1931 -39.6294 -39.6294 -39.5945 -39.5945 -39.5324 -39.5324 -39.3597 -39.3597 -39.3387 -39.3387 -39.3009 -39.3009 -32.6599 -32.6599 -11.7958 -11.7958 -11.2930 -11.2930 -11.1185 -11.1185 9.0678 9.0678 9.0710 9.0710 10.9584 10.9584 10.9595 10.9595 11.6906 11.6906 13.0729 13.0729 13.1080 13.1080 13.6457 13.6457 13.7028 13.7028 13.9410 13.9410 13.9713 13.9713 15.0627 15.0627 15.3842 15.3842 15.4786 15.4786 15.4967 15.4967 15.5556 15.5556 15.7843 15.7843 15.8002 15.8002 16.0341 16.0341 16.6823 16.6823 17.4714 17.4714 19.4002 19.4002 19.4281 19.4281 19.5202 19.5202 19.5218 19.5218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 16.3657 ev ! total energy = -953.83836354 Ry Harris-Foulkes estimate = -953.83836355 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -514.54633898 Ry hartree contribution = 294.97588963 Ry xc contribution = -110.52720488 Ry ewald contribution = -623.74043826 Ry smearing contrib. (-TS) = -0.00027105 Ry convergence has been achieved in 14 iterations Writing output data file ScCo3B2.save init_run : 2.05s CPU 2.16s WALL ( 1 calls) electrons : 94.08s CPU 95.54s WALL ( 1 calls) Called by init_run: wfcinit : 1.82s CPU 1.88s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 82.58s CPU 83.83s WALL ( 14 calls) sum_band : 10.54s CPU 10.67s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 0.84s CPU 0.86s WALL ( 15 calls) mix_rho : 0.05s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.29s WALL ( 1015 calls) cegterg : 79.36s CPU 80.44s WALL ( 490 calls) Called by sum_band: sum_band:bec : 0.75s CPU 0.75s WALL ( 490 calls) addusdens : 0.34s CPU 0.35s WALL ( 14 calls) Called by *egterg: h_psi : 45.60s CPU 46.35s WALL ( 2242 calls) s_psi : 1.88s CPU 2.01s WALL ( 2242 calls) g_psi : 0.12s CPU 0.11s WALL ( 1717 calls) cdiaghg : 23.63s CPU 24.00s WALL ( 2207 calls) cegterg:over : 3.36s CPU 3.29s WALL ( 1717 calls) cegterg:upda : 2.62s CPU 2.63s WALL ( 1717 calls) cegterg:last : 0.84s CPU 0.90s WALL ( 490 calls) cdiaghg:chol : 1.34s CPU 1.40s WALL ( 2207 calls) cdiaghg:inve : 0.95s CPU 0.97s WALL ( 2207 calls) cdiaghg:para : 1.74s CPU 1.72s WALL ( 4414 calls) Called by h_psi: h_psi:vloc : 38.05s CPU 38.80s WALL ( 2242 calls) h_psi:vnl : 7.40s CPU 7.35s WALL ( 2242 calls) add_vuspsi : 4.00s CPU 3.90s WALL ( 2242 calls) General routines calbec : 4.62s CPU 4.69s WALL ( 2732 calls) fft : 0.13s CPU 0.13s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 42.54s CPU 43.06s WALL ( 504304 calls) interpolate : 0.05s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 15.73s CPU 16.32s WALL ( 504869 calls) PWSCF : 1m40.13s CPU 1m43.34s WALL This run was terminated on: 13:41:26 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=