Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 6:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 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 50 50 13 2827 2827 407 Max 52 52 14 2831 2831 416 Sum 1813 1813 499 101833 101833 14883 bravais-lattice index = 14 lattice parameter (alat) = 9.0650 a.u. unit-cell volume = 1052.5965 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 188.00 number of Kohn-Sham states= 226 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.065016 celldm(2)= 1.000000 celldm(3)= 1.631645 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 1.631645 ) 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 0.612878 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Co 17.00 58.93320 Co( 1.00) 24 Sym. Ops., with inversion, found (12 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8158224 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8158224 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8158224 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8158224 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8158224 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8158224 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8158224 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8158224 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8158224 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8158224 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8158224 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8158224 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2042928), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2042928), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2042928), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2042928), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2042928), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2042928), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2042928), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 101833 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.53 Mb ( 734, 226) NL pseudopotentials 2.28 Mb ( 367, 408) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2830) G-vector shells 0.01 Mb ( 1290) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.12 Mb ( 734, 904) Each subspace H/S matrix 0.78 Mb ( 226, 226) Each matrix 2.81 Mb ( 408, 2, 226) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 187.99437, renormalised to 188.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 76.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 32.6 secs total energy = -2809.26987635 Ry Harris-Foulkes estimate = -2812.03703124 Ry estimated scf accuracy < 3.57774016 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 3.0 total cpu time spent up to now is 57.5 secs total energy = -2806.84715446 Ry Harris-Foulkes estimate = -2813.04895895 Ry estimated scf accuracy < 21.48904770 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 3.6 total cpu time spent up to now is 82.3 secs total energy = -2808.54343852 Ry Harris-Foulkes estimate = -2813.11614187 Ry estimated scf accuracy < 30.50038375 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 3.1 total cpu time spent up to now is 102.9 secs total energy = -2810.59142165 Ry Harris-Foulkes estimate = -2811.18735718 Ry estimated scf accuracy < 5.99220048 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 1.0 total cpu time spent up to now is 117.1 secs total energy = -2810.81224949 Ry Harris-Foulkes estimate = -2810.83776422 Ry estimated scf accuracy < 0.14545012 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-05, avg # of iterations = 3.0 total cpu time spent up to now is 134.6 secs total energy = -2810.82570399 Ry Harris-Foulkes estimate = -2810.82694145 Ry estimated scf accuracy < 0.00325374 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 4.1 total cpu time spent up to now is 160.0 secs total energy = -2810.82644621 Ry Harris-Foulkes estimate = -2810.82670323 Ry estimated scf accuracy < 0.00125076 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 176.8 secs total energy = -2810.82651911 Ry Harris-Foulkes estimate = -2810.82656018 Ry estimated scf accuracy < 0.00026313 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 1.4 total cpu time spent up to now is 191.4 secs total energy = -2810.82654128 Ry Harris-Foulkes estimate = -2810.82654676 Ry estimated scf accuracy < 0.00005370 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 1.1 total cpu time spent up to now is 205.7 secs total energy = -2810.82654381 Ry Harris-Foulkes estimate = -2810.82654414 Ry estimated scf accuracy < 0.00000168 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-10, avg # of iterations = 3.1 total cpu time spent up to now is 224.1 secs total energy = -2810.82654409 Ry Harris-Foulkes estimate = -2810.82654411 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-11, avg # of iterations = 2.2 total cpu time spent up to now is 241.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12685 PWs) bands (ev): -72.4910 -72.4910 -72.4745 -72.4745 -72.4338 -72.4338 -72.4176 -72.4176 -72.3810 -72.3810 -72.3810 -72.3810 -72.3807 -72.3807 -72.3807 -72.3807 -48.2626 -48.2626 -48.2448 -48.2448 -48.2088 -48.2088 -48.1905 -48.1905 -38.1784 -38.1784 -38.1606 -38.1606 -38.1216 -38.1216 -38.1211 -38.1211 -38.1100 -38.1100 -38.1081 -38.1081 -38.0048 -38.0048 -37.9818 -37.9818 -36.5213 -36.5213 -36.5175 -36.5175 -36.4758 -36.4758 -36.4270 -36.4270 -36.4227 -36.4227 -36.4112 -36.4112 -36.4092 -36.4092 -36.3479 -36.3479 -36.3404 -36.3404 -36.2965 -36.2965 -36.2665 -36.2665 -36.2564 -36.2564 -36.2454 -36.2454 -36.2407 -36.2407 -36.1991 -36.1991 -36.1919 -36.1919 -21.2041 -21.2041 -21.1545 -21.1545 -21.0563 -21.0563 -21.0026 -21.0026 -12.6351 -12.6351 -12.5957 -12.5957 -12.5932 -12.5932 -12.4452 -12.4452 -12.3516 -12.3516 -12.2028 -12.2028 -12.1985 -12.1985 -12.1606 -12.1606 10.9226 10.9226 13.4837 13.4837 13.7325 13.7325 14.9853 14.9853 15.2109 15.2109 15.4013 15.4013 15.4209 15.4209 15.4881 15.4881 15.4931 15.4931 15.4956 15.4956 15.9928 15.9928 16.1672 16.1672 16.3942 16.3942 16.4780 16.4780 16.7140 16.7140 16.7317 16.7317 16.7683 16.7683 16.8087 16.8087 16.9042 16.9042 17.0422 17.0422 17.0435 17.0435 17.0456 17.0456 17.1398 17.1398 17.6870 17.6870 17.7351 17.7351 17.8222 17.8222 17.8545 17.8545 17.8572 17.8572 18.0704 18.0704 18.3352 18.3352 18.5810 18.5810 18.5911 18.5911 18.6444 18.6444 18.7401 18.7401 18.7594 18.7594 18.8176 18.8176 18.8436 18.8436 18.8501 18.8501 18.8892 18.8892 18.9450 18.9450 18.9472 18.9472 18.9611 18.9611 19.0768 19.0768 19.1164 19.1164 19.1871 19.1871 19.4726 19.4726 19.5991 19.5991 19.6848 19.6848 19.7820 19.7820 19.8189 19.8189 20.2111 20.2111 20.2555 20.2555 20.2901 20.2901 20.3088 20.3088 20.6536 20.6536 20.6972 20.6972 20.8472 20.8472 20.8786 20.8786 22.2311 22.2311 22.4050 22.4050 23.3612 23.3612 23.3732 23.3732 23.4892 23.4892 23.5263 23.5263 23.5714 23.5714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2687 0.2687 0.0007 0.0007 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 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 0.2043 ( 12714 PWs) bands (ev): -72.4879 -72.4879 -72.4798 -72.4798 -72.4290 -72.4290 -72.4211 -72.4211 -72.3813 -72.3813 -72.3813 -72.3813 -72.3810 -72.3810 -72.3810 -72.3810 -48.2591 -48.2591 -48.2505 -48.2505 -48.2029 -48.2029 -48.1941 -48.1941 -38.1741 -38.1741 -38.1653 -38.1653 -38.1221 -38.1221 -38.1216 -38.1216 -38.1097 -38.1097 -38.1086 -38.1086 -37.9984 -37.9984 -37.9872 -37.9872 -36.5204 -36.5204 -36.5186 -36.5186 -36.4657 -36.4657 -36.4421 -36.4421 -36.4123 -36.4123 -36.4105 -36.4105 -36.4098 -36.4098 -36.3836 -36.3836 -36.3051 -36.3051 -36.2825 -36.2825 -36.2769 -36.2769 -36.2624 -36.2624 -36.2454 -36.2454 -36.2438 -36.2438 -36.1973 -36.1973 -36.1938 -36.1938 -21.1945 -21.1945 -21.1708 -21.1708 -21.0390 -21.0390 -21.0133 -21.0133 -12.6259 -12.6259 -12.6062 -12.6062 -12.5682 -12.5682 -12.5033 -12.5033 -12.2923 -12.2923 -12.2248 -12.2248 -12.1916 -12.1916 -12.1705 -12.1705 11.2763 11.2763 12.2559 12.2559 14.6946 14.6946 14.9339 14.9339 15.1663 15.1663 15.4553 15.4553 15.4711 15.4711 15.4974 15.4974 15.5088 15.5088 15.5578 15.5578 15.9764 15.9764 16.3419 16.3419 16.5185 16.5185 16.5619 16.5619 16.6106 16.6106 16.6968 16.6968 16.8152 16.8152 16.8217 16.8217 16.9398 16.9398 16.9608 16.9608 17.0976 17.0976 17.1174 17.1174 17.1337 17.1337 17.3845 17.3845 17.4251 17.4251 17.8833 17.8833 17.9269 17.9269 18.0205 18.0205 18.0424 18.0424 18.1386 18.1386 18.1901 18.1901 18.2961 18.2961 18.6393 18.6393 18.7602 18.7602 18.7846 18.7846 18.7863 18.7863 18.8471 18.8471 18.9097 18.9097 18.9123 18.9123 18.9347 18.9347 18.9652 18.9652 19.0070 19.0070 19.1903 19.1903 19.2260 19.2260 19.5086 19.5086 19.6716 19.6716 19.8154 19.8154 19.8650 19.8650 19.8775 19.8775 20.1326 20.1326 20.1465 20.1465 20.2862 20.2862 20.2917 20.2917 20.4099 20.4099 20.5684 20.5684 20.5837 20.5837 20.7613 20.7613 20.7839 20.7839 20.8298 20.8298 21.7137 21.7137 23.3971 23.3971 23.4561 23.4561 23.4854 23.4854 23.4978 23.4978 24.7473 24.7473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.0018 0.0018 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 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 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 12711 PWs) bands (ev): -72.4905 -72.4905 -72.4746 -72.4746 -72.4308 -72.4308 -72.4158 -72.4158 -72.3842 -72.3842 -72.3837 -72.3837 -72.3815 -72.3815 -72.3812 -72.3812 -48.2595 -48.2595 -48.2416 -48.2416 -48.2120 -48.2120 -48.1937 -48.1937 -38.1807 -38.1807 -38.1595 -38.1595 -38.1183 -38.1183 -38.1164 -38.1164 -38.1057 -38.1057 -38.1020 -38.1020 -38.0106 -38.0106 -37.9877 -37.9877 -36.5257 -36.5257 -36.5135 -36.5135 -36.4643 -36.4643 -36.4265 -36.4265 -36.4193 -36.4193 -36.4014 -36.4014 -36.3999 -36.3999 -36.3448 -36.3448 -36.3404 -36.3404 -36.3030 -36.3030 -36.2707 -36.2707 -36.2579 -36.2579 -36.2518 -36.2518 -36.2444 -36.2444 -36.2103 -36.2103 -36.2038 -36.2038 -21.1954 -21.1954 -21.1460 -21.1460 -21.0653 -21.0653 -21.0123 -21.0123 -12.6286 -12.6286 -12.5986 -12.5986 -12.5851 -12.5851 -12.4261 -12.4261 -12.3703 -12.3703 -12.2124 -12.2124 -12.1949 -12.1949 -12.1673 -12.1673 11.2371 11.2371 13.7192 13.7192 13.8839 13.8839 15.0135 15.0135 15.0953 15.0953 15.2150 15.2150 15.3190 15.3190 15.4752 15.4752 15.6968 15.6968 15.8381 15.8381 16.0698 16.0698 16.2328 16.2328 16.3495 16.3495 16.4424 16.4424 16.7350 16.7350 16.7824 16.7824 16.8251 16.8251 16.8868 16.8868 16.8987 16.8987 16.9793 16.9793 17.0359 17.0359 17.0653 17.0653 17.0858 17.0858 17.4881 17.4881 17.5229 17.5229 17.5573 17.5573 17.7029 17.7029 17.8752 17.8752 17.9112 17.9112 18.0565 18.0565 18.2333 18.2333 18.3974 18.3974 18.5020 18.5020 18.5769 18.5769 18.6999 18.6999 18.7481 18.7481 18.8068 18.8068 18.8517 18.8517 18.8845 18.8845 18.9892 18.9892 19.0697 19.0697 19.1101 19.1101 19.1417 19.1417 19.1737 19.1737 19.3010 19.3010 19.4312 19.4312 19.6042 19.6042 19.7046 19.7046 19.7146 19.7146 19.9189 19.9189 20.1833 20.1833 20.2783 20.2783 20.3203 20.3203 20.3903 20.3903 20.6354 20.6354 20.6649 20.6649 20.8472 20.8472 21.0592 21.0592 22.2942 22.2942 22.6711 22.6711 23.0184 23.0184 23.2167 23.2167 23.4796 23.4796 23.6295 23.6295 23.7296 23.7296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2022 0.2022 0.0002 0.0002 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 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 0.2043 ( 12710 PWs) bands (ev): -72.4872 -72.4872 -72.4792 -72.4792 -72.4266 -72.4266 -72.4193 -72.4193 -72.3838 -72.3838 -72.3836 -72.3836 -72.3813 -72.3813 -72.3809 -72.3809 -48.2561 -48.2561 -48.2476 -48.2476 -48.2059 -48.2059 -48.1972 -48.1972 -38.1758 -38.1758 -38.1653 -38.1653 -38.1180 -38.1180 -38.1170 -38.1170 -38.1045 -38.1045 -38.1027 -38.1027 -38.0043 -38.0043 -37.9930 -37.9930 -36.5223 -36.5223 -36.5162 -36.5162 -36.4565 -36.4565 -36.4376 -36.4376 -36.4101 -36.4101 -36.4018 -36.4018 -36.4009 -36.4009 -36.3808 -36.3808 -36.3053 -36.3053 -36.2898 -36.2898 -36.2772 -36.2772 -36.2653 -36.2653 -36.2514 -36.2514 -36.2483 -36.2483 -36.2086 -36.2086 -36.2054 -36.2054 -21.1860 -21.1860 -21.1627 -21.1627 -21.0476 -21.0476 -21.0225 -21.0225 -12.6237 -12.6237 -12.6069 -12.6069 -12.5584 -12.5584 -12.4907 -12.4907 -12.3050 -12.3050 -12.2364 -12.2364 -12.1898 -12.1898 -12.1726 -12.1726 11.5809 11.5809 12.5267 12.5267 14.7899 14.7899 15.0088 15.0088 15.1381 15.1381 15.2066 15.2066 15.4501 15.4501 15.4843 15.4843 15.6846 15.6846 15.7182 15.7182 16.0145 16.0145 16.2769 16.2769 16.4648 16.4648 16.5458 16.5458 16.6281 16.6281 16.7290 16.7290 16.8272 16.8272 16.8780 16.8780 16.9032 16.9032 16.9771 16.9771 17.0503 17.0503 17.1089 17.1089 17.2715 17.2715 17.3958 17.3958 17.4477 17.4477 17.6666 17.6666 17.7324 17.7324 17.8048 17.8048 17.9772 17.9772 18.0200 18.0200 18.1588 18.1588 18.2254 18.2254 18.4510 18.4510 18.5495 18.5495 18.6150 18.6150 18.6836 18.6836 18.7258 18.7258 18.7799 18.7799 18.9066 18.9066 18.9326 18.9326 19.0305 19.0305 19.0905 19.0905 19.1576 19.1576 19.3463 19.3463 19.3973 19.3973 19.5537 19.5537 19.6079 19.6079 19.7111 19.7111 19.9424 19.9424 20.1021 20.1021 20.1700 20.1700 20.2842 20.2842 20.3106 20.3106 20.5182 20.5182 20.5655 20.5655 20.5809 20.5809 20.7472 20.7472 20.9083 20.9083 21.5527 21.5527 22.4189 22.4189 23.0289 23.0289 23.1848 23.1848 23.3773 23.3773 23.4637 23.4637 24.6368 24.6368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9122 0.9122 0.1619 0.1619 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 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 0.3849-0.0000 ( 12696 PWs) bands (ev): -72.4877 -72.4877 -72.4749 -72.4749 -72.4229 -72.4229 -72.4130 -72.4130 -72.3920 -72.3920 -72.3890 -72.3890 -72.3811 -72.3811 -72.3801 -72.3801 -48.2514 -48.2514 -48.2334 -48.2334 -48.2203 -48.2203 -48.2020 -48.2020 -38.1838 -38.1838 -38.1580 -38.1580 -38.1146 -38.1146 -38.1121 -38.1121 -38.0888 -38.0888 -38.0811 -38.0811 -38.0262 -38.0262 -38.0035 -38.0035 -36.5319 -36.5319 -36.5056 -36.5056 -36.4454 -36.4454 -36.4268 -36.4268 -36.4008 -36.4008 -36.3777 -36.3777 -36.3727 -36.3727 -36.3403 -36.3403 -36.3337 -36.3337 -36.3192 -36.3192 -36.2886 -36.2886 -36.2752 -36.2752 -36.2676 -36.2676 -36.2524 -36.2524 -36.2338 -36.2338 -36.2198 -36.2198 -21.1728 -21.1728 -21.1239 -21.1239 -21.0881 -21.0881 -21.0368 -21.0368 -12.6347 -12.6347 -12.5792 -12.5792 -12.5647 -12.5647 -12.4106 -12.4106 -12.3870 -12.3870 -12.2349 -12.2349 -12.2143 -12.2143 -12.1594 -12.1594 12.1183 12.1183 14.2336 14.2336 14.3707 14.3707 14.5759 14.5759 14.8229 14.8229 15.2895 15.2895 15.3066 15.3066 15.4222 15.4222 15.7475 15.7475 15.9686 15.9686 16.3657 16.3657 16.4429 16.4429 16.4786 16.4786 16.4996 16.4996 16.5538 16.5538 16.7990 16.7990 16.9127 16.9127 16.9639 16.9639 16.9794 16.9794 17.0142 17.0142 17.0719 17.0719 17.0880 17.0880 17.1184 17.1184 17.1404 17.1404 17.1752 17.1752 17.2413 17.2413 17.3617 17.3617 17.6015 17.6015 17.6402 17.6402 17.7078 17.7078 17.8628 17.8628 17.8936 17.8936 18.0488 18.0488 18.2315 18.2315 18.4701 18.4701 18.7611 18.7611 18.8040 18.8040 18.9092 18.9092 18.9615 18.9615 19.0070 19.0070 19.0467 19.0467 19.0817 19.0817 19.2335 19.2335 19.4168 19.4168 19.5102 19.5102 19.5252 19.5252 19.6792 19.6792 19.7600 19.7600 19.7902 19.7902 19.8282 19.8282 19.8590 19.8590 20.3273 20.3273 20.3965 20.3965 20.6006 20.6006 20.8529 20.8529 20.9551 20.9551 21.0190 21.0190 21.4591 21.4591 21.9237 21.9237 22.3073 22.3073 22.4204 22.4204 23.2928 23.2928 23.4388 23.4388 23.5597 23.5597 23.6504 23.6504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.9883 0.9883 0.0010 0.0010 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 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 0.2043 ( 12713 PWs) bands (ev): -72.4853 -72.4853 -72.4787 -72.4787 -72.4199 -72.4199 -72.4147 -72.4147 -72.3914 -72.3914 -72.3898 -72.3898 -72.3812 -72.3812 -72.3810 -72.3810 -48.2484 -48.2484 -48.2404 -48.2404 -48.2132 -48.2132 -48.2051 -48.2051 -38.1783 -38.1783 -38.1655 -38.1655 -38.1143 -38.1143 -38.1130 -38.1130 -38.0861 -38.0861 -38.0824 -38.0824 -38.0202 -38.0202 -38.0088 -38.0088 -36.5256 -36.5256 -36.5124 -36.5124 -36.4397 -36.4397 -36.4292 -36.4292 -36.3989 -36.3989 -36.3827 -36.3827 -36.3742 -36.3742 -36.3675 -36.3675 -36.3099 -36.3099 -36.3001 -36.3001 -36.2912 -36.2912 -36.2774 -36.2774 -36.2700 -36.2700 -36.2604 -36.2604 -36.2302 -36.2302 -36.2232 -36.2232 -21.1646 -21.1646 -21.1430 -21.1430 -21.0684 -21.0684 -21.0456 -21.0456 -12.6276 -12.6276 -12.6042 -12.6042 -12.5273 -12.5273 -12.4648 -12.4648 -12.3327 -12.3327 -12.2706 -12.2706 -12.1907 -12.1907 -12.1670 -12.1670 12.4315 12.4315 13.2693 13.2693 14.6410 14.6410 14.8247 14.8247 15.1142 15.1142 15.1503 15.1503 15.4159 15.4159 15.5507 15.5507 15.6093 15.6093 16.0418 16.0418 16.0742 16.0742 16.2329 16.2329 16.5653 16.5653 16.6122 16.6122 16.6631 16.6631 16.7072 16.7072 16.7890 16.7890 16.8540 16.8540 16.9988 16.9988 17.0247 17.0247 17.0516 17.0516 17.1179 17.1179 17.1885 17.1885 17.2193 17.2193 17.2760 17.2760 17.2943 17.2943 17.3932 17.3932 17.5482 17.5482 17.7465 17.7465 17.8653 17.8653 17.9119 17.9119 17.9729 17.9729 18.0452 18.0452 18.3016 18.3016 18.4538 18.4538 18.5514 18.5514 18.6327 18.6327 18.6987 18.6987 18.7708 18.7708 18.8366 18.8366 19.0829 19.0829 19.1807 19.1807 19.2075 19.2075 19.4274 19.4274 19.4783 19.4783 19.4891 19.4891 19.5447 19.5447 19.6998 19.6998 19.8785 19.8785 20.0838 20.0838 20.1760 20.1760 20.3106 20.3106 20.3467 20.3467 20.6452 20.6452 20.6917 20.6917 20.9125 20.9125 21.2585 21.2585 21.2863 21.2863 21.9369 21.9369 22.6439 22.6439 22.7010 22.7010 22.9358 22.9358 23.2366 23.2366 23.3340 23.3340 23.8618 23.8618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9992 0.9992 0.9525 0.9525 0.0002 0.0002 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 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 0.0000 ( 12766 PWs) bands (ev): -72.4875 -72.4875 -72.4754 -72.4754 -72.4178 -72.4178 -72.4112 -72.4112 -72.3993 -72.3993 -72.3926 -72.3926 -72.3816 -72.3816 -72.3801 -72.3801 -48.2449 -48.2449 -48.2269 -48.2269 -48.2268 -48.2268 -48.2086 -48.2086 -38.1852 -38.1852 -38.1575 -38.1575 -38.1137 -38.1137 -38.1109 -38.1109 -38.0725 -38.0725 -38.0678 -38.0678 -38.0393 -38.0393 -38.0164 -38.0164 -36.5344 -36.5344 -36.5022 -36.5022 -36.4340 -36.4340 -36.4318 -36.4318 -36.3847 -36.3847 -36.3531 -36.3531 -36.3470 -36.3470 -36.3393 -36.3393 -36.3290 -36.3290 -36.3175 -36.3175 -36.3134 -36.3134 -36.3113 -36.3113 -36.2835 -36.2835 -36.2517 -36.2517 -36.2452 -36.2452 -36.2232 -36.2232 -21.1548 -21.1548 -21.1064 -21.1064 -21.1057 -21.1057 -21.0561 -21.0561 -12.6408 -12.6408 -12.5650 -12.5650 -12.5476 -12.5476 -12.4367 -12.4367 -12.3637 -12.3637 -12.2487 -12.2487 -12.2305 -12.2305 -12.1523 -12.1523 13.3022 13.3022 13.4374 13.4374 14.5430 14.5430 14.7527 14.7527 15.1225 15.1225 15.1270 15.1270 15.1817 15.1817 15.2520 15.2520 15.5338 15.5338 16.1259 16.1259 16.5034 16.5034 16.5451 16.5451 16.5509 16.5509 16.6947 16.6947 16.7362 16.7362 16.7507 16.7507 16.8630 16.8630 16.8850 16.8850 16.9238 16.9238 17.0339 17.0339 17.1264 17.1264 17.1343 17.1343 17.1483 17.1483 17.1529 17.1529 17.2179 17.2179 17.2583 17.2583 17.2866 17.2866 17.3721 17.3721 17.3750 17.3750 17.4972 17.4972 17.5429 17.5429 17.6407 17.6407 17.6830 17.6830 17.8560 17.8560 18.5317 18.5317 18.7458 18.7458 18.8712 18.8712 18.9418 18.9418 18.9597 18.9597 19.0375 19.0375 19.0616 19.0616 19.0744 19.0744 19.0840 19.0840 19.3978 19.3978 19.4972 19.4972 19.5871 19.5871 19.8123 19.8123 19.8927 19.8927 19.9559 19.9559 19.9954 19.9954 20.0690 20.0690 20.2089 20.2089 20.5378 20.5378 20.5843 20.5843 20.6951 20.6951 20.7725 20.7725 21.2315 21.2315 21.6956 21.6956 21.8377 21.8377 21.8836 21.8836 22.5969 22.5969 22.6999 22.6999 23.1576 23.1576 23.5883 23.5883 23.7338 23.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.4712 0.4712 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 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 0.0000 0.0000 k = 0.0000-0.5774 0.2043 ( 12708 PWs) bands (ev): -72.4846 -72.4846 -72.4783 -72.4783 -72.4145 -72.4145 -72.4110 -72.4110 -72.3973 -72.3973 -72.3941 -72.3941 -72.3811 -72.3811 -72.3807 -72.3807 -48.2425 -48.2425 -48.2359 -48.2359 -48.2177 -48.2177 -48.2110 -48.2110 -38.1791 -38.1791 -38.1655 -38.1655 -38.1131 -38.1131 -38.1118 -38.1118 -38.0697 -38.0697 -38.0678 -38.0678 -38.0335 -38.0335 -38.0219 -38.0219 -36.5269 -36.5269 -36.5109 -36.5109 -36.4309 -36.4309 -36.4284 -36.4284 -36.3885 -36.3885 -36.3742 -36.3742 -36.3417 -36.3417 -36.3331 -36.3331 -36.3279 -36.3279 -36.3224 -36.3224 -36.3071 -36.3071 -36.2913 -36.2913 -36.2881 -36.2881 -36.2625 -36.2625 -36.2382 -36.2382 -36.2279 -36.2279 -21.1483 -21.1483 -21.1305 -21.1305 -21.0813 -21.0813 -21.0629 -21.0629 -12.6315 -12.6315 -12.6015 -12.6015 -12.5044 -12.5044 -12.4530 -12.4530 -12.3464 -12.3464 -12.2943 -12.2943 -12.1924 -12.1924 -12.1620 -12.1620 13.5777 13.5777 13.6534 13.6534 14.1623 14.1623 14.3221 14.3221 15.1114 15.1114 15.1355 15.1355 15.2477 15.2477 15.3587 15.3587 15.7435 15.7435 16.1866 16.1866 16.2568 16.2568 16.3777 16.3777 16.6391 16.6391 16.7303 16.7303 16.7350 16.7350 16.7424 16.7424 16.7629 16.7629 16.7901 16.7901 17.0142 17.0142 17.0288 17.0288 17.0385 17.0385 17.1094 17.1094 17.1324 17.1324 17.1507 17.1507 17.1758 17.1758 17.2046 17.2046 17.2342 17.2342 17.4005 17.4005 17.5190 17.5190 17.5647 17.5647 17.6327 17.6327 17.6838 17.6838 18.0089 18.0089 18.1514 18.1514 18.5061 18.5061 18.5905 18.5905 18.6632 18.6632 18.6996 18.6996 18.8722 18.8722 18.8790 18.8790 19.0246 19.0246 19.0806 19.0806 19.3235 19.3235 19.3894 19.3894 19.4879 19.4879 19.5828 19.5828 19.6208 19.6208 19.6884 19.6884 19.7537 19.7537 20.1890 20.1890 20.2325 20.2325 20.3770 20.3770 20.5497 20.5497 20.7072 20.7072 20.9533 20.9533 21.0013 21.0013 21.2500 21.2500 21.4286 21.4286 21.6763 21.6763 22.4715 22.4715 22.5623 22.5623 22.8337 22.8337 22.9641 22.9641 23.2754 23.2754 23.8036 23.8036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.5505 0.5505 0.0694 0.0694 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 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 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 12701 PWs) bands (ev): -72.4887 -72.4887 -72.4745 -72.4745 -72.4252 -72.4252 -72.4136 -72.4136 -72.3896 -72.3896 -72.3876 -72.3876 -72.3810 -72.3810 -72.3809 -72.3809 -48.2538 -48.2538 -48.2358 -48.2358 -48.2179 -48.2179 -48.1996 -48.1996 -38.1832 -38.1832 -38.1582 -38.1582 -38.1148 -38.1148 -38.1130 -38.1130 -38.0944 -38.0944 -38.0874 -38.0874 -38.0215 -38.0215 -37.9987 -37.9987 -36.5304 -36.5304 -36.5081 -36.5081 -36.4482 -36.4482 -36.4219 -36.4219 -36.4137 -36.4137 -36.3856 -36.3856 -36.3810 -36.3810 -36.3404 -36.3404 -36.3372 -36.3372 -36.3154 -36.3154 -36.2775 -36.2775 -36.2739 -36.2739 -36.2554 -36.2554 -36.2524 -36.2524 -36.2260 -36.2260 -36.2214 -36.2214 -21.1795 -21.1795 -21.1304 -21.1304 -21.0814 -21.0814 -21.0296 -21.0296 -12.6363 -12.6363 -12.5863 -12.5863 -12.5645 -12.5645 -12.4016 -12.4016 -12.3952 -12.3952 -12.2336 -12.2336 -12.2082 -12.2082 -12.1586 -12.1586 11.8348 11.8348 14.1123 14.1123 14.1900 14.1900 14.8270 14.8270 14.9571 14.9571 15.1207 15.1207 15.4047 15.4047 15.5042 15.5042 15.7429 15.7429 15.8378 15.8378 16.1732 16.1732 16.3961 16.3961 16.4375 16.4375 16.4963 16.4963 16.6411 16.6411 16.8033 16.8033 16.8201 16.8201 16.9430 16.9430 16.9750 16.9750 16.9800 16.9800 17.0300 17.0300 17.0962 17.0962 17.2148 17.2148 17.2364 17.2364 17.2757 17.2757 17.4082 17.4082 17.5211 17.5211 17.5938 17.5938 17.6469 17.6469 17.7489 17.7489 17.8672 17.8672 18.1873 18.1873 18.2384 18.2384 18.2553 18.2553 18.5659 18.5659 18.6427 18.6427 18.7704 18.7704 18.8047 18.8047 18.8841 18.8841 19.0151 19.0151 19.0478 19.0478 19.1352 19.1352 19.3286 19.3286 19.3778 19.3778 19.3972 19.3972 19.4751 19.4751 19.6549 19.6549 19.7280 19.7280 19.7546 19.7546 20.0241 20.0241 20.1688 20.1688 20.2020 20.2020 20.2355 20.2355 20.3473 20.3473 20.9052 20.9052 20.9870 20.9870 21.0289 21.0289 21.1793 21.1793 21.9713 21.9713 22.3679 22.3679 22.7551 22.7551 23.2333 23.2333 23.3644 23.3644 23.6423 23.6423 23.7255 23.7255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0060 0.0060 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 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 0.2043 ( 12720 PWs) bands (ev): -72.4855 -72.4855 -72.4791 -72.4791 -72.4218 -72.4218 -72.4162 -72.4162 -72.3894 -72.3894 -72.3883 -72.3883 -72.3812 -72.3812 -72.3810 -72.3810 -48.2506 -48.2506 -48.2424 -48.2424 -48.2112 -48.2112 -48.2028 -48.2028 -38.1778 -38.1778 -38.1655 -38.1655 -38.1146 -38.1146 -38.1136 -38.1136 -38.0921 -38.0921 -38.0887 -38.0887 -38.0154 -38.0154 -38.0040 -38.0040 -36.5248 -36.5248 -36.5136 -36.5136 -36.4423 -36.4423 -36.4285 -36.4285 -36.4069 -36.4069 -36.3902 -36.3902 -36.3819 -36.3819 -36.3720 -36.3720 -36.3072 -36.3072 -36.3001 -36.3001 -36.2834 -36.2834 -36.2738 -36.2738 -36.2602 -36.2602 -36.2557 -36.2557 -36.2257 -36.2257 -36.2227 -36.2227 -21.1709 -21.1709 -21.1486 -21.1486 -21.0626 -21.0626 -21.0389 -21.0389 -12.6374 -12.6374 -12.5872 -12.5872 -12.5458 -12.5458 -12.4664 -12.4664 -12.3308 -12.3308 -12.2492 -12.2492 -12.2106 -12.2106 -12.1573 -12.1573 12.1583 12.1583 13.0333 13.0333 14.9012 14.9012 14.9240 14.9240 15.1067 15.1067 15.1231 15.1231 15.2058 15.2058 15.5613 15.5613 15.8640 15.8640 15.8787 15.8787 16.0834 16.0834 16.2022 16.2022 16.4994 16.4994 16.5550 16.5550 16.6013 16.6013 16.7789 16.7789 16.8030 16.8030 16.8838 16.8838 16.8998 16.8998 16.9527 16.9527 17.0886 17.0886 17.1441 17.1441 17.1810 17.1810 17.2695 17.2695 17.3883 17.3883 17.4453 17.4453 17.5725 17.5725 17.6030 17.6030 17.7600 17.7600 17.8432 17.8432 18.0316 18.0316 18.1067 18.1067 18.1576 18.1576 18.2793 18.2793 18.4701 18.4701 18.5802 18.5802 18.6338 18.6338 18.6749 18.6749 18.7712 18.7712 18.8240 18.8240 18.9781 18.9781 19.0988 19.0988 19.3046 19.3046 19.3954 19.3954 19.4541 19.4541 19.4936 19.4936 19.5811 19.5811 19.7159 19.7159 20.0097 20.0097 20.1750 20.1750 20.2236 20.2236 20.3243 20.3243 20.3493 20.3493 20.4171 20.4171 20.6389 20.6389 20.7528 20.7528 20.9728 20.9728 21.1340 21.1340 22.1616 22.1616 22.7222 22.7222 22.8586 22.8586 23.0359 23.0359 23.1836 23.1836 23.3599 23.3599 23.7963 23.7963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9988 0.9988 0.5801 0.5801 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 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 0.4811-0.0000 ( 12724 PWs) bands (ev): -72.4873 -72.4873 -72.4749 -72.4749 -72.4166 -72.4166 -72.4102 -72.4102 -72.3988 -72.3988 -72.3927 -72.3927 -72.3813 -72.3813 -72.3806 -72.3806 -48.2449 -48.2449 -48.2269 -48.2269 -48.2268 -48.2268 -48.2086 -48.2086 -38.1852 -38.1852 -38.1573 -38.1573 -38.1127 -38.1127 -38.1109 -38.1109 -38.0748 -38.0748 -38.0668 -38.0668 -38.0390 -38.0390 -38.0158 -38.0158 -36.5343 -36.5343 -36.5035 -36.5035 -36.4321 -36.4321 -36.4208 -36.4208 -36.3962 -36.3962 -36.3630 -36.3630 -36.3524 -36.3524 -36.3403 -36.3403 -36.3303 -36.3303 -36.3255 -36.3255 -36.3011 -36.3011 -36.2930 -36.2930 -36.2743 -36.2743 -36.2584 -36.2584 -36.2426 -36.2426 -36.2322 -36.2322 -21.1549 -21.1549 -21.1071 -21.1071 -21.1051 -21.1051 -21.0559 -21.0559 -12.6517 -12.6517 -12.5591 -12.5591 -12.5408 -12.5408 -12.4195 -12.4195 -12.3801 -12.3801 -12.2548 -12.2548 -12.2366 -12.2366 -12.1427 -12.1427 12.8990 12.8990 14.1217 14.1217 14.5563 14.5563 14.7380 14.7380 14.8280 14.8280 15.1135 15.1135 15.2068 15.2068 15.3743 15.3743 15.4152 15.4152 16.0186 16.0186 16.5376 16.5376 16.5654 16.5654 16.5836 16.5836 16.6112 16.6112 16.6768 16.6768 16.7471 16.7471 16.7820 16.7820 16.8705 16.8705 16.9270 16.9270 17.0018 17.0018 17.0685 17.0685 17.1132 17.1132 17.1764 17.1764 17.2352 17.2352 17.2470 17.2470 17.2791 17.2791 17.3558 17.3558 17.4527 17.4527 17.4961 17.4961 17.5275 17.5275 17.5940 17.5940 17.7074 17.7074 17.8206 17.8206 17.9095 17.9095 18.4217 18.4217 18.5932 18.5932 18.6555 18.6555 18.7852 18.7852 18.8639 18.8639 18.9385 18.9385 19.1706 19.1706 19.2139 19.2139 19.2930 19.2930 19.4006 19.4006 19.4739 19.4739 19.5694 19.5694 19.7297 19.7297 19.8713 19.8713 19.9667 19.9667 19.9944 19.9944 20.1393 20.1393 20.2958 20.2958 20.4071 20.4071 20.4543 20.4543 21.0131 21.0131 21.0813 21.0813 21.2372 21.2372 21.3867 21.3867 21.6799 21.6799 22.1389 22.1389 22.2778 22.2778 22.5934 22.5934 23.1123 23.1123 23.4610 23.4610 23.6882 23.6882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.7656 0.7656 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 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 0.0000 0.0000 k = 0.1667 0.4811 0.2043 ( 12734 PWs) bands (ev): -72.4846 -72.4846 -72.4787 -72.4787 -72.4147 -72.4147 -72.4113 -72.4113 -72.3973 -72.3973 -72.3946 -72.3946 -72.3811 -72.3811 -72.3809 -72.3809 -48.2425 -48.2425 -48.2359 -48.2359 -48.2177 -48.2177 -48.2111 -48.2111 -38.1792 -38.1792 -38.1656 -38.1656 -38.1124 -38.1124 -38.1114 -38.1114 -38.0715 -38.0715 -38.0679 -38.0679 -38.0333 -38.0333 -38.0215 -38.0215 -36.5271 -36.5271 -36.5117 -36.5117 -36.4271 -36.4271 -36.4191 -36.4191 -36.3971 -36.3971 -36.3805 -36.3805 -36.3550 -36.3550 -36.3451 -36.3451 -36.3209 -36.3209 -36.3120 -36.3120 -36.2984 -36.2984 -36.2900 -36.2900 -36.2756 -36.2756 -36.2615 -36.2615 -36.2430 -36.2430 -36.2362 -36.2362 -21.1484 -21.1484 -21.1306 -21.1306 -21.0812 -21.0812 -21.0627 -21.0627 -12.6528 -12.6528 -12.5673 -12.5673 -12.5252 -12.5252 -12.4297 -12.4297 -12.3693 -12.3693 -12.2713 -12.2713 -12.2289 -12.2289 -12.1409 -12.1409 13.1772 13.1772 13.8846 13.8846 14.3098 14.3098 14.7048 14.7048 14.9419 14.9419 15.1707 15.1707 15.2205 15.2205 15.2737 15.2737 15.7601 15.7601 16.0869 16.0869 16.2549 16.2549 16.3832 16.3832 16.5462 16.5462 16.6160 16.6160 16.7071 16.7071 16.7603 16.7603 16.7834 16.7834 16.8403 16.8403 16.9345 16.9345 16.9848 16.9848 17.0595 17.0595 17.0639 17.0639 17.1045 17.1045 17.1480 17.1480 17.2272 17.2272 17.2580 17.2580 17.2872 17.2872 17.4131 17.4131 17.5880 17.5880 17.6557 17.6557 17.7020 17.7020 17.8905 17.8905 18.0429 18.0429 18.1081 18.1081 18.4049 18.4049 18.4681 18.4681 18.5333 18.5333 18.6324 18.6324 18.8056 18.8056 18.9005 18.9005 18.9496 18.9496 19.0545 19.0545 19.3483 19.3483 19.4150 19.4150 19.4780 19.4780 19.5571 19.5571 19.7516 19.7516 19.8567 19.8567 20.0041 20.0041 20.0613 20.0613 20.2430 20.2430 20.2929 20.2929 20.3322 20.3322 20.5630 20.5630 20.8945 20.8945 21.0263 21.0263 21.3621 21.3621 21.5992 21.5992 21.8940 21.8940 22.3637 22.3637 22.5236 22.5236 22.7895 22.7895 23.0934 23.0934 23.2005 23.2005 23.5323 23.5323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8900 0.8900 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 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 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 12771 PWs) bands (ev): -72.4870 -72.4870 -72.4756 -72.4756 -72.4085 -72.4085 -72.4085 -72.4085 -72.4071 -72.4071 -72.3959 -72.3959 -72.3817 -72.3817 -72.3817 -72.3817 -48.2359 -48.2359 -48.2359 -48.2359 -48.2177 -48.2177 -48.2177 -48.2177 -38.1859 -38.1859 -38.1572 -38.1572 -38.1112 -38.1112 -38.1107 -38.1107 -38.0578 -38.0578 -38.0568 -38.0568 -38.0551 -38.0551 -38.0257 -38.0257 -36.5355 -36.5355 -36.5031 -36.5031 -36.4246 -36.4246 -36.4053 -36.4053 -36.3992 -36.3992 -36.3607 -36.3607 -36.3573 -36.3573 -36.3377 -36.3377 -36.3362 -36.3362 -36.3101 -36.3101 -36.3053 -36.3053 -36.2950 -36.2950 -36.2766 -36.2766 -36.2665 -36.2665 -36.2483 -36.2483 -36.2438 -36.2438 -21.1316 -21.1316 -21.1297 -21.1297 -21.0823 -21.0823 -21.0802 -21.0801 -12.6632 -12.6632 -12.5541 -12.5541 -12.5155 -12.5155 -12.4100 -12.4100 -12.3914 -12.3914 -12.2764 -12.2764 -12.2432 -12.2432 -12.1317 -12.1317 13.8909 13.8909 13.9267 13.9267 14.0261 14.0261 14.9618 14.9618 15.0667 15.0667 15.0930 15.0930 15.1262 15.1262 15.1418 15.1418 15.2074 15.2074 15.8957 15.8957 16.6098 16.6098 16.6495 16.6495 16.6576 16.6576 16.6666 16.6666 16.6849 16.6849 16.8229 16.8229 16.8388 16.8388 16.8534 16.8534 16.8578 16.8578 16.9900 16.9900 17.0376 17.0376 17.1014 17.1014 17.1139 17.1139 17.1463 17.1463 17.3036 17.3036 17.3311 17.3311 17.3579 17.3579 17.4239 17.4239 17.4384 17.4384 17.5717 17.5717 17.6739 17.6739 17.6892 17.6892 17.7170 17.7170 17.8727 17.8727 18.3763 18.3763 18.4705 18.4705 18.5093 18.5093 18.5450 18.5450 18.5572 18.5572 18.7722 18.7722 19.3438 19.3438 19.3642 19.3642 19.3990 19.3990 19.4078 19.4078 19.5391 19.5391 19.6211 19.6211 19.7421 19.7421 19.7889 19.7889 20.0046 20.0046 20.0392 20.0392 20.3136 20.3136 20.3383 20.3383 20.3932 20.3932 20.6053 20.6053 21.1060 21.1060 21.2455 21.2455 21.3227 21.3227 21.3947 21.3947 21.5096 21.5096 21.6523 21.6523 22.2941 22.2941 22.4191 22.4191 23.1423 23.1423 23.1542 23.1542 23.4856 23.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9680 0.9680 0.0680 0.0680 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 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 0.0000 0.0000 k = 0.3333 0.5774 0.2043 ( 12729 PWs) bands (ev): -72.4838 -72.4838 -72.4789 -72.4789 -72.4082 -72.4082 -72.4082 -72.4082 -72.4035 -72.4035 -72.3980 -72.3980 -72.3810 -72.3810 -72.3810 -72.3810 -48.2360 -48.2360 -48.2360 -48.2360 -48.2177 -48.2177 -48.2177 -48.2177 -38.1796 -38.1796 -38.1656 -38.1656 -38.1111 -38.1111 -38.1104 -38.1104 -38.0578 -38.0578 -38.0551 -38.0551 -38.0476 -38.0476 -38.0322 -38.0322 -36.5280 -36.5280 -36.5117 -36.5117 -36.4155 -36.4155 -36.4045 -36.4045 -36.4000 -36.4000 -36.3845 -36.3845 -36.3597 -36.3597 -36.3312 -36.3312 -36.3212 -36.3212 -36.3115 -36.3115 -36.3055 -36.3055 -36.2933 -36.2933 -36.2687 -36.2687 -36.2630 -36.2630 -36.2537 -36.2537 -36.2516 -36.2516 -21.1316 -21.1316 -21.1296 -21.1296 -21.0823 -21.0823 -21.0802 -21.0802 -12.6663 -12.6663 -12.5485 -12.5485 -12.5146 -12.5146 -12.4069 -12.4069 -12.3927 -12.3927 -12.2774 -12.2774 -12.2518 -12.2518 -12.1274 -12.1274 14.0392 14.0392 14.1704 14.1704 14.2621 14.2621 14.4599 14.4599 14.7231 14.7231 14.8138 14.8138 15.2387 15.2387 15.2526 15.2526 15.7640 15.7640 15.9874 15.9874 16.3865 16.3865 16.4050 16.4050 16.4644 16.4644 16.5107 16.5107 16.7658 16.7658 16.8093 16.8093 16.8741 16.8741 16.8778 16.8778 16.9291 16.9291 16.9527 16.9527 16.9552 16.9552 16.9792 16.9792 17.0526 17.0526 17.0693 17.0693 17.1801 17.1801 17.1810 17.1810 17.4360 17.4360 17.4482 17.4482 17.4653 17.4653 17.6093 17.6093 17.8629 17.8629 17.9466 17.9466 17.9890 17.9890 18.0989 18.0989 18.3136 18.3136 18.3234 18.3234 18.3719 18.3719 18.5686 18.5686 18.6892 18.6892 18.7835 18.7835 19.0289 19.0289 19.0373 19.0373 19.3703 19.3703 19.4165 19.4165 19.6119 19.6119 19.6381 19.6381 19.9010 19.9010 19.9788 19.9788 19.9859 19.9859 20.0260 20.0260 20.2764 20.2764 20.2929 20.2929 20.3031 20.3031 20.4701 20.4701 21.0372 21.0372 21.2585 21.2585 21.3500 21.3500 21.4694 21.4694 22.0037 22.0037 22.3338 22.3338 22.5936 22.5936 22.6561 22.6561 22.9867 22.9867 23.1169 23.1169 23.2198 23.2198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1259 0.1259 0.0205 0.0205 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 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 0.0000 0.0000 the Fermi energy is 19.5855 ev ! total energy = -2810.82654410 Ry Harris-Foulkes estimate = -2810.82654410 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1291.46508823 Ry hartree contribution = 761.12101905 Ry xc contribution = -394.89963273 Ry ewald contribution = -1885.58192320 Ry smearing contrib. (-TS) = -0.00091898 Ry convergence has been achieved in 12 iterations Writing output data file TaCo2.save init_run : 5.66s CPU 5.83s WALL ( 1 calls) electrons : 232.07s CPU 234.41s WALL ( 1 calls) Called by init_run: wfcinit : 5.35s CPU 5.46s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 205.52s CPU 207.29s WALL ( 12 calls) sum_band : 24.76s CPU 24.91s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.07s WALL ( 13 calls) newd : 1.76s CPU 1.78s WALL ( 13 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.51s WALL ( 350 calls) cegterg : 197.53s CPU 198.85s WALL ( 168 calls) Called by sum_band: sum_band:bec : 0.98s CPU 1.00s WALL ( 168 calls) addusdens : 0.49s CPU 0.49s WALL ( 12 calls) Called by *egterg: h_psi : 110.14s CPU 110.84s WALL ( 616 calls) s_psi : 10.70s CPU 10.70s WALL ( 616 calls) g_psi : 0.23s CPU 0.28s WALL ( 434 calls) cdiaghg : 48.26s CPU 48.87s WALL ( 602 calls) cegterg:over : 11.92s CPU 11.97s WALL ( 434 calls) cegterg:upda : 8.49s CPU 8.53s WALL ( 434 calls) cegterg:last : 4.21s CPU 4.20s WALL ( 168 calls) cdiaghg:chol : 3.26s CPU 3.32s WALL ( 602 calls) cdiaghg:inve : 2.46s CPU 2.54s WALL ( 602 calls) cdiaghg:para : 4.74s CPU 4.69s WALL ( 1204 calls) Called by h_psi: h_psi:vloc : 83.06s CPU 83.71s WALL ( 616 calls) h_psi:vnl : 26.32s CPU 26.36s WALL ( 616 calls) add_vuspsi : 14.22s CPU 14.17s WALL ( 616 calls) General routines calbec : 16.90s CPU 17.03s WALL ( 784 calls) fft : 0.10s CPU 0.10s WALL ( 243 calls) fftw : 94.66s CPU 95.46s WALL ( 453440 calls) Parallel routines fft_scatter : 26.78s CPU 27.39s WALL ( 453683 calls) PWSCF : 4m 4.54s CPU 4m10.30s WALL This run was terminated on: 17:10:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=