Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 9:12 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 50 50 14 2872 2872 420 Max 51 51 15 2883 2883 425 Sum 1813 1813 511 103561 103561 15207 bravais-lattice index = 14 lattice parameter (alat) = 9.1312 a.u. unit-cell volume = 1073.0612 (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)= 9.131156 celldm(2)= 1.000000 celldm(3)= 1.627483 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 1.627483 ) 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 0.614446 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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 Nb 13.00 92.90640 Nb( 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 ) ( 0.8137417 ) 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 ) ( 0.8137417 ) 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 ) ( 0.8137417 ) 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 ) ( 0.8137417 ) 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 ) ( 0.8137417 ) 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 ) ( 0.8137417 ) 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 ) ( 0.8137417 ) 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 ) ( 0.8137417 ) 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 ) ( 0.8137417 ) 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 ) ( 0.8137417 ) 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 ) ( 0.8137417 ) 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 ) ( 0.8137417 ) 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 0.2048152), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2048152), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2048152), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2048152), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2048152), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2048152), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2048152), 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: 103561 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.54 Mb ( 736, 226) NL pseudopotentials 2.29 Mb ( 368, 408) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2883) G-vector shells 0.01 Mb ( 1369) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.15 Mb ( 736, 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 187.99238, renormalised to 188.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 78.7 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 33.6 secs total energy = -2717.86451037 Ry Harris-Foulkes estimate = -2721.75315602 Ry estimated scf accuracy < 4.80908780 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 3.4 total cpu time spent up to now is 61.2 secs total energy = -2714.98892879 Ry Harris-Foulkes estimate = -2729.12011183 Ry estimated scf accuracy < 57.13728785 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 3.9 total cpu time spent up to now is 87.6 secs total energy = -2719.06516347 Ry Harris-Foulkes estimate = -2721.29418511 Ry estimated scf accuracy < 11.32946517 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 2.7 total cpu time spent up to now is 105.5 secs total energy = -2718.94317396 Ry Harris-Foulkes estimate = -2722.20163033 Ry estimated scf accuracy < 41.24194625 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 2.4 total cpu time spent up to now is 122.1 secs total energy = -2720.30931555 Ry Harris-Foulkes estimate = -2720.74100203 Ry estimated scf accuracy < 2.77758568 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 1.0 total cpu time spent up to now is 136.4 secs total energy = -2720.55171862 Ry Harris-Foulkes estimate = -2720.59030840 Ry estimated scf accuracy < 0.34640532 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 1.5 total cpu time spent up to now is 151.4 secs total energy = -2720.57264064 Ry Harris-Foulkes estimate = -2720.57368041 Ry estimated scf accuracy < 0.00369148 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 4.6 total cpu time spent up to now is 179.7 secs total energy = -2720.57362689 Ry Harris-Foulkes estimate = -2720.57417234 Ry estimated scf accuracy < 0.00226583 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 2.0 total cpu time spent up to now is 195.5 secs total energy = -2720.57386182 Ry Harris-Foulkes estimate = -2720.57421996 Ry estimated scf accuracy < 0.00367132 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 1.0 total cpu time spent up to now is 209.8 secs total energy = -2720.57401729 Ry Harris-Foulkes estimate = -2720.57402213 Ry estimated scf accuracy < 0.00004622 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-08, avg # of iterations = 2.9 total cpu time spent up to now is 227.5 secs total energy = -2720.57402069 Ry Harris-Foulkes estimate = -2720.57402119 Ry estimated scf accuracy < 0.00000420 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 2.1 total cpu time spent up to now is 243.6 secs total energy = -2720.57402102 Ry Harris-Foulkes estimate = -2720.57402103 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-11, avg # of iterations = 3.1 total cpu time spent up to now is 265.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12937 PWs) bands (ev): -73.1966 -73.1966 -73.1746 -73.1746 -73.1580 -73.1580 -73.1364 -73.1364 -73.1096 -73.1096 -73.1096 -73.1096 -73.1089 -73.1089 -73.1089 -73.1089 -38.8759 -38.8759 -38.8625 -38.8625 -38.8448 -38.8448 -38.8387 -38.8387 -38.8319 -38.8319 -38.8303 -38.8303 -38.7341 -38.7341 -38.7085 -38.7085 -37.2266 -37.2266 -37.2159 -37.2159 -37.2001 -37.2001 -37.1338 -37.1338 -37.1324 -37.1324 -37.1299 -37.1299 -37.1294 -37.1294 -37.0614 -37.0614 -37.0473 -37.0473 -37.0289 -37.0289 -36.9798 -36.9798 -36.9752 -36.9752 -36.9642 -36.9642 -36.9642 -36.9642 -36.9440 -36.9440 -36.9366 -36.9366 -36.1939 -36.1939 -36.1516 -36.1516 -36.0869 -36.0869 -36.0515 -36.0515 -13.8032 -13.8032 -13.7375 -13.7375 -13.5861 -13.5861 -13.4914 -13.4914 -11.7671 -11.7671 -11.7291 -11.7291 -11.7219 -11.7219 -11.5707 -11.5707 -11.4822 -11.4822 -11.3564 -11.3564 -11.3530 -11.3530 -11.3159 -11.3159 11.0726 11.0726 13.2539 13.2539 13.7434 13.7434 14.4793 14.4793 14.8066 14.8066 14.8229 14.8229 14.8871 14.8871 14.9031 14.9031 14.9341 14.9341 14.9611 14.9611 15.4930 15.4930 15.5676 15.5676 15.8310 15.8310 15.8404 15.8404 16.0749 16.0749 16.0856 16.0856 16.1433 16.1433 16.1623 16.1623 16.2778 16.2778 16.3699 16.3699 16.3720 16.3720 16.4812 16.4812 16.4895 16.4895 17.0673 17.0673 17.0763 17.0763 17.1702 17.1702 17.1858 17.1858 17.1939 17.1939 17.4837 17.4837 17.5291 17.5291 17.8529 17.8529 17.9188 17.9188 17.9366 17.9366 17.9789 17.9789 18.0125 18.0125 18.0604 18.0604 18.1172 18.1172 18.1218 18.1218 18.1746 18.1746 18.2201 18.2201 18.2245 18.2245 18.2301 18.2301 18.2334 18.2334 18.3733 18.3733 18.4414 18.4414 18.6665 18.6665 18.7151 18.7151 18.9318 18.9318 19.0532 19.0532 19.0702 19.0702 19.3626 19.3626 19.3691 19.3691 19.5033 19.5033 19.5104 19.5104 19.7777 19.7777 19.8071 19.8071 19.9554 19.9554 19.9832 19.9832 21.4235 21.4235 21.6574 21.6574 21.8825 21.8825 21.9102 21.9102 21.9239 21.9239 21.9277 21.9277 21.9487 21.9487 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 0.9998 0.9998 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 = 0.0000 0.0000 0.2048 ( 12918 PWs) bands (ev): -73.1920 -73.1920 -73.1828 -73.1828 -73.1493 -73.1493 -73.1402 -73.1402 -73.1097 -73.1097 -73.1097 -73.1097 -73.1086 -73.1086 -73.1086 -73.1086 -38.8722 -38.8722 -38.8650 -38.8650 -38.8446 -38.8446 -38.8417 -38.8417 -38.8314 -38.8314 -38.8308 -38.8308 -38.7269 -38.7269 -38.7139 -38.7139 -37.2259 -37.2259 -37.2224 -37.2224 -37.1827 -37.1827 -37.1523 -37.1523 -37.1316 -37.1316 -37.1304 -37.1304 -37.1192 -37.1192 -37.0923 -37.0923 -37.0166 -37.0166 -37.0111 -37.0111 -36.9897 -36.9897 -36.9845 -36.9845 -36.9656 -36.9656 -36.9649 -36.9649 -36.9419 -36.9419 -36.9381 -36.9381 -36.1852 -36.1852 -36.1649 -36.1649 -36.0753 -36.0753 -36.0584 -36.0584 -13.7908 -13.7908 -13.7595 -13.7595 -13.5569 -13.5569 -13.5111 -13.5111 -11.7583 -11.7583 -11.7393 -11.7393 -11.6948 -11.6948 -11.6272 -11.6272 -11.4313 -11.4313 -11.3746 -11.3746 -11.3456 -11.3456 -11.3254 -11.3254 11.4016 11.4016 12.2919 12.2919 14.3686 14.3686 14.4707 14.4707 14.7286 14.7286 14.8595 14.8595 14.8765 14.8765 14.9005 14.9005 14.9192 14.9192 15.0296 15.0296 15.5161 15.5161 15.8640 15.8640 15.9179 15.9179 15.9258 15.9258 16.0461 16.0461 16.0552 16.0552 16.1602 16.1602 16.1657 16.1657 16.2967 16.2967 16.3021 16.3021 16.4345 16.4345 16.4431 16.4431 16.5792 16.5792 16.7043 16.7043 16.7059 16.7059 17.2311 17.2311 17.3406 17.3406 17.3646 17.3646 17.4170 17.4170 17.4492 17.4492 17.5769 17.5769 17.6037 17.6037 17.9039 17.9039 17.9880 17.9880 18.0484 18.0484 18.0543 18.0543 18.1135 18.1135 18.1395 18.1395 18.1793 18.1793 18.2086 18.2086 18.2330 18.2330 18.2465 18.2465 18.4298 18.4298 18.4581 18.4581 18.6697 18.6697 18.9375 18.9375 18.9764 18.9764 19.0777 19.0777 19.1014 19.1014 19.2852 19.2852 19.2920 19.2920 19.5019 19.5019 19.5091 19.5091 19.6669 19.6669 19.7083 19.7083 19.7645 19.7645 19.8613 19.8613 19.8925 19.8925 19.9095 19.9095 21.0903 21.0903 21.8855 21.8855 21.8913 21.8913 21.8948 21.8948 21.9062 21.9062 23.3248 23.3248 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12927 PWs) bands (ev): -73.1945 -73.1945 -73.1742 -73.1742 -73.1549 -73.1549 -73.1358 -73.1358 -73.1122 -73.1122 -73.1114 -73.1114 -73.1096 -73.1096 -73.1092 -73.1092 -38.8793 -38.8793 -38.8599 -38.8599 -38.8396 -38.8396 -38.8372 -38.8372 -38.8280 -38.8280 -38.8242 -38.8242 -38.7396 -38.7396 -38.7140 -38.7140 -37.2240 -37.2240 -37.2194 -37.2194 -37.1866 -37.1866 -37.1392 -37.1392 -37.1289 -37.1289 -37.1220 -37.1220 -37.1185 -37.1185 -37.0588 -37.0588 -37.0476 -37.0476 -37.0327 -37.0327 -36.9873 -36.9873 -36.9760 -36.9760 -36.9705 -36.9705 -36.9668 -36.9668 -36.9529 -36.9529 -36.9465 -36.9465 -36.1859 -36.1859 -36.1456 -36.1456 -36.0924 -36.0924 -36.0579 -36.0579 -13.7916 -13.7916 -13.7259 -13.7259 -13.6006 -13.6006 -13.5096 -13.5096 -11.7577 -11.7577 -11.7292 -11.7292 -11.7154 -11.7154 -11.5537 -11.5537 -11.4997 -11.4997 -11.3645 -11.3645 -11.3480 -11.3480 -11.3200 -11.3200 11.3633 11.3633 13.3969 13.3969 13.9282 13.9282 14.4802 14.4802 14.6096 14.6096 14.7226 14.7226 14.8511 14.8511 14.9704 14.9704 15.1828 15.1828 15.2383 15.2383 15.5699 15.5699 15.6821 15.6821 15.7444 15.7444 15.8295 15.8295 16.1110 16.1110 16.1389 16.1389 16.2037 16.2037 16.2435 16.2435 16.2540 16.2540 16.3584 16.3584 16.3885 16.3885 16.4138 16.4138 16.4142 16.4142 16.8837 16.8837 16.9340 16.9340 16.9968 16.9968 17.0561 17.0561 17.2259 17.2259 17.2904 17.2904 17.3295 17.3295 17.5214 17.5214 17.7133 17.7133 17.7911 17.7911 17.8364 17.8364 17.9796 17.9796 18.0142 18.0142 18.0853 18.0853 18.1170 18.1170 18.1193 18.1193 18.1988 18.1988 18.3092 18.3092 18.3302 18.3302 18.3947 18.3947 18.4300 18.4300 18.5473 18.5473 18.7072 18.7072 18.8392 18.8392 18.9310 18.9310 18.9675 18.9675 19.1125 19.1125 19.3423 19.3423 19.4064 19.4064 19.4543 19.4543 19.5568 19.5568 19.7508 19.7508 19.7755 19.7755 19.9146 19.9146 20.2206 20.2206 21.2919 21.2919 21.5131 21.5131 21.6228 21.6228 21.8649 21.8649 22.0347 22.0347 22.1867 22.1867 22.3686 22.3686 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 0.9999 0.9999 0.3216 0.3216 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2048 ( 12959 PWs) bands (ev): -73.1909 -73.1909 -73.1818 -73.1818 -73.1483 -73.1483 -73.1397 -73.1397 -73.1122 -73.1122 -73.1119 -73.1119 -73.1096 -73.1096 -73.1095 -73.1095 -38.8747 -38.8747 -38.8648 -38.8648 -38.8400 -38.8400 -38.8393 -38.8393 -38.8266 -38.8266 -38.8250 -38.8250 -38.7324 -38.7324 -38.7197 -38.7197 -37.2234 -37.2234 -37.2212 -37.2212 -37.1755 -37.1755 -37.1515 -37.1515 -37.1250 -37.1250 -37.1230 -37.1230 -37.1163 -37.1163 -37.0904 -37.0904 -37.0190 -37.0190 -37.0133 -37.0133 -36.9950 -36.9950 -36.9849 -36.9849 -36.9712 -36.9712 -36.9698 -36.9698 -36.9514 -36.9514 -36.9478 -36.9478 -36.1779 -36.1779 -36.1587 -36.1587 -36.0807 -36.0807 -36.0644 -36.0644 -13.7794 -13.7794 -13.7485 -13.7485 -13.5717 -13.5717 -13.5281 -13.5281 -11.7540 -11.7540 -11.7384 -11.7384 -11.6850 -11.6850 -11.6155 -11.6155 -11.4429 -11.4429 -11.3844 -11.3844 -11.3424 -11.3424 -11.3258 -11.3258 11.6799 11.6799 12.5272 12.5272 14.4657 14.4657 14.5530 14.5530 14.6321 14.6321 14.7254 14.7254 14.8529 14.8529 14.9542 14.9542 15.1163 15.1163 15.1924 15.1924 15.5019 15.5019 15.7389 15.7389 15.8922 15.8922 15.9262 15.9262 16.0440 16.0440 16.1040 16.1040 16.1781 16.1781 16.2191 16.2191 16.2538 16.2538 16.3208 16.3208 16.4260 16.4260 16.4367 16.4367 16.6557 16.6557 16.7525 16.7525 16.8030 16.8030 17.0107 17.0107 17.1625 17.1625 17.2191 17.2191 17.3392 17.3392 17.3549 17.3549 17.4880 17.4880 17.5820 17.5820 17.7378 17.7378 17.8265 17.8265 17.8842 17.8842 17.9603 17.9603 17.9905 17.9905 18.0496 18.0496 18.1514 18.1514 18.1873 18.1873 18.2800 18.2800 18.3416 18.3416 18.3949 18.3949 18.5237 18.5237 18.6447 18.6447 18.7969 18.7969 18.8335 18.8335 18.9708 18.9708 19.1200 19.1200 19.3058 19.3058 19.3729 19.3729 19.4573 19.4573 19.4766 19.4766 19.6493 19.6493 19.7023 19.7023 19.7192 19.7192 19.8104 19.8104 20.0589 20.0589 20.6247 20.6247 21.5746 21.5746 21.6739 21.6739 21.7098 21.7098 21.8065 21.8065 21.8971 21.8971 23.4051 23.4051 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 0.9144 0.9144 0.4190 0.4190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12992 PWs) bands (ev): -73.1915 -73.1915 -73.1746 -73.1746 -73.1482 -73.1482 -73.1356 -73.1356 -73.1200 -73.1200 -73.1158 -73.1158 -73.1105 -73.1105 -73.1099 -73.1099 -38.8835 -38.8835 -38.8565 -38.8565 -38.8361 -38.8361 -38.8356 -38.8356 -38.8130 -38.8130 -38.8049 -38.8049 -38.7544 -38.7544 -38.7289 -38.7289 -37.2302 -37.2302 -37.2075 -37.2075 -37.1688 -37.1688 -37.1404 -37.1404 -37.1180 -37.1180 -37.1038 -37.1038 -37.0937 -37.0937 -37.0521 -37.0521 -37.0473 -37.0473 -37.0432 -37.0432 -37.0092 -37.0092 -37.0007 -37.0007 -36.9870 -36.9870 -36.9748 -36.9748 -36.9659 -36.9659 -36.9535 -36.9535 -36.1666 -36.1666 -36.1303 -36.1303 -36.1069 -36.1069 -36.0739 -36.0739 -13.7612 -13.7612 -13.6947 -13.6947 -13.6367 -13.6367 -13.5539 -13.5539 -11.7636 -11.7636 -11.7017 -11.7017 -11.6958 -11.6958 -11.5433 -11.5433 -11.5135 -11.5135 -11.3824 -11.3824 -11.3581 -11.3581 -11.3139 -11.3139 12.1637 12.1637 13.7218 13.7218 14.2340 14.2340 14.3712 14.3712 14.4147 14.4147 14.8248 14.8248 14.8699 14.8699 14.9949 14.9949 15.4151 15.4151 15.4198 15.4198 15.7581 15.7581 15.8413 15.8413 15.8672 15.8672 15.8874 15.8874 15.9641 15.9641 16.1968 16.1968 16.2652 16.2652 16.3319 16.3319 16.3626 16.3626 16.3795 16.3795 16.4155 16.4155 16.4190 16.4190 16.4533 16.4533 16.5123 16.5123 16.5369 16.5369 16.6323 16.6323 16.7039 16.7039 17.0110 17.0110 17.0450 17.0450 17.0484 17.0484 17.2062 17.2062 17.2323 17.2323 17.3372 17.3372 17.5546 17.5546 17.7429 17.7429 18.0288 18.0288 18.1002 18.1002 18.1654 18.1654 18.2409 18.2409 18.2842 18.2842 18.3411 18.3411 18.3452 18.3452 18.4878 18.4878 18.6359 18.6359 18.6935 18.6935 18.7694 18.7694 18.8955 18.8955 18.9190 18.9190 18.9503 18.9503 19.0539 19.0539 19.0769 19.0769 19.4664 19.4664 19.6053 19.6053 19.7232 19.7232 19.9232 19.9232 20.0526 20.0526 20.1496 20.1496 20.6590 20.6590 20.8523 20.8523 21.1006 21.1006 21.1882 21.1882 21.8495 21.8495 22.0892 22.0892 22.1200 22.1200 22.1554 22.1554 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 0.9877 0.9877 0.0075 0.0075 0.0013 0.0013 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 0.3849 0.2048 ( 12959 PWs) bands (ev): -73.1882 -73.1882 -73.1800 -73.1800 -73.1435 -73.1435 -73.1373 -73.1373 -73.1189 -73.1189 -73.1170 -73.1170 -73.1096 -73.1096 -73.1093 -73.1093 -38.8776 -38.8776 -38.8643 -38.8643 -38.8366 -38.8366 -38.8363 -38.8363 -38.8096 -38.8096 -38.8060 -38.8060 -38.7474 -38.7474 -38.7347 -38.7347 -37.2248 -37.2248 -37.2136 -37.2136 -37.1611 -37.1611 -37.1458 -37.1458 -37.1154 -37.1154 -37.1047 -37.1047 -37.0959 -37.0959 -37.0824 -37.0824 -37.0300 -37.0300 -37.0170 -37.0170 -37.0124 -37.0124 -37.0005 -37.0005 -36.9904 -36.9904 -36.9790 -36.9790 -36.9649 -36.9649 -36.9573 -36.9573 -36.1601 -36.1601 -36.1438 -36.1438 -36.0942 -36.0942 -36.0796 -36.0796 -13.7502 -13.7502 -13.7208 -13.7208 -13.6065 -13.6065 -13.5689 -13.5689 -11.7565 -11.7565 -11.7325 -11.7325 -11.6528 -11.6528 -11.5915 -11.5915 -11.4672 -11.4672 -11.4116 -11.4116 -11.3403 -11.3403 -11.3203 -11.3203 12.4401 12.4401 13.1424 13.1424 14.2702 14.2702 14.4063 14.4063 14.7540 14.7540 14.8115 14.8115 15.0078 15.0078 15.0765 15.0765 15.2203 15.2203 15.4481 15.4481 15.4599 15.4599 15.6118 15.6118 15.9785 15.9785 15.9977 15.9977 16.0408 16.0408 16.0998 16.0998 16.1633 16.1633 16.2156 16.2156 16.3310 16.3310 16.3609 16.3609 16.3883 16.3883 16.4632 16.4632 16.5522 16.5522 16.6107 16.6107 16.6436 16.6436 16.6721 16.6721 16.7784 16.7784 16.9560 16.9560 17.1122 17.1122 17.2454 17.2454 17.2666 17.2666 17.3126 17.3126 17.3710 17.3710 17.6237 17.6237 17.7453 17.7453 17.8437 17.8437 17.9298 17.9298 17.9839 17.9839 18.0335 18.0335 18.1010 18.1010 18.3358 18.3358 18.4316 18.4316 18.4850 18.4850 18.6883 18.6883 18.7200 18.7200 18.7535 18.7535 18.7736 18.7736 18.9125 18.9125 19.0065 19.0065 19.2614 19.2614 19.2734 19.2734 19.4929 19.4929 19.5212 19.5212 19.7657 19.7657 19.7832 19.7832 20.0384 20.0384 20.3486 20.3486 20.4313 20.4313 20.9883 20.9883 21.3240 21.3240 21.4060 21.4060 21.7904 21.7904 21.8128 21.8128 21.8325 21.8325 22.6179 22.6179 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 0.9962 0.9962 0.9833 0.9833 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12950 PWs) bands (ev): -73.1897 -73.1897 -73.1744 -73.1744 -73.1422 -73.1422 -73.1350 -73.1350 -73.1259 -73.1259 -73.1168 -73.1168 -73.1102 -73.1102 -73.1091 -73.1091 -38.8846 -38.8846 -38.8553 -38.8553 -38.8351 -38.8351 -38.8347 -38.8347 -38.7979 -38.7979 -38.7927 -38.7927 -38.7662 -38.7662 -38.7408 -38.7408 -37.2325 -37.2325 -37.2010 -37.2010 -37.1621 -37.1621 -37.1422 -37.1422 -37.1044 -37.1044 -37.0875 -37.0875 -37.0620 -37.0620 -37.0551 -37.0551 -37.0536 -37.0536 -37.0392 -37.0392 -37.0330 -37.0330 -37.0310 -37.0310 -36.9999 -36.9999 -36.9778 -36.9778 -36.9679 -36.9679 -36.9539 -36.9539 -36.1519 -36.1519 -36.1192 -36.1192 -36.1179 -36.1179 -36.0866 -36.0866 -13.7366 -13.7366 -13.6665 -13.6665 -13.6660 -13.6660 -13.5868 -13.5868 -11.7699 -11.7699 -11.6885 -11.6885 -11.6738 -11.6738 -11.5659 -11.5659 -11.4970 -11.4970 -11.3896 -11.3896 -11.3715 -11.3715 -11.3078 -11.3078 13.0594 13.0594 13.5093 13.5093 14.0618 14.0618 14.2110 14.2110 14.5559 14.5559 14.9397 14.9397 14.9755 14.9755 15.0923 15.0923 15.2672 15.2672 15.5185 15.5185 15.8553 15.8553 15.9088 15.9088 15.9262 15.9262 16.0985 16.0985 16.1070 16.1070 16.1253 16.1253 16.2028 16.2028 16.2308 16.2308 16.2832 16.2832 16.3622 16.3622 16.4647 16.4647 16.4661 16.4661 16.4700 16.4700 16.4848 16.4848 16.5700 16.5700 16.6496 16.6496 16.7011 16.7011 16.7513 16.7513 16.8080 16.8080 16.8352 16.8352 16.9519 16.9519 16.9591 16.9591 17.0780 17.0780 17.1855 17.1855 17.8226 17.8226 18.0273 18.0273 18.1724 18.1724 18.1805 18.1805 18.2439 18.2439 18.3087 18.3087 18.3315 18.3315 18.3416 18.3416 18.4657 18.4657 18.5750 18.5750 18.6638 18.6638 18.8481 18.8481 19.0529 19.0529 19.1019 19.1019 19.1877 19.1877 19.1935 19.1935 19.2886 19.2886 19.4468 19.4468 19.5806 19.5806 19.7690 19.7690 19.7997 19.7997 19.8495 19.8495 20.1793 20.1793 20.7339 20.7339 20.9239 20.9239 21.0402 21.0402 21.3313 21.3313 21.4934 21.4934 21.8107 21.8107 22.1029 22.1029 22.1584 22.1584 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 0.1983 0.1983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2048 ( 12954 PWs) bands (ev): -73.1869 -73.1869 -73.1791 -73.1791 -73.1396 -73.1396 -73.1358 -73.1358 -73.1240 -73.1240 -73.1198 -73.1198 -73.1094 -73.1094 -73.1090 -73.1090 -38.8786 -38.8786 -38.8641 -38.8641 -38.8357 -38.8357 -38.8351 -38.8351 -38.7944 -38.7944 -38.7926 -38.7926 -38.7598 -38.7598 -38.7470 -38.7470 -37.2257 -37.2257 -37.2103 -37.2103 -37.1543 -37.1543 -37.1432 -37.1432 -37.1084 -37.1084 -37.0931 -37.0931 -37.0687 -37.0687 -37.0598 -37.0598 -37.0493 -37.0493 -37.0458 -37.0458 -37.0252 -37.0252 -37.0084 -37.0084 -37.0038 -37.0038 -36.9799 -36.9799 -36.9687 -36.9687 -36.9589 -36.9589 -36.1470 -36.1470 -36.1343 -36.1343 -36.1031 -36.1031 -36.0912 -36.0912 -13.7274 -13.7274 -13.7020 -13.7020 -13.6281 -13.6281 -13.5982 -13.5982 -11.7602 -11.7602 -11.7287 -11.7287 -11.6292 -11.6292 -11.5809 -11.5809 -11.4795 -11.4795 -11.4294 -11.4294 -11.3408 -11.3408 -11.3157 -11.3157 13.2398 13.2398 13.6153 13.6153 13.8378 13.8378 14.1826 14.1826 14.8041 14.8041 14.9134 14.9134 14.9418 14.9418 15.0197 15.0197 15.1460 15.1460 15.5727 15.5727 15.6488 15.6488 15.7431 15.7431 16.0328 16.0328 16.0755 16.0755 16.0947 16.0947 16.1228 16.1228 16.1354 16.1354 16.1833 16.1833 16.3384 16.3384 16.3623 16.3623 16.3819 16.3819 16.4441 16.4441 16.4628 16.4628 16.4796 16.4796 16.5166 16.5166 16.5209 16.5209 16.6064 16.6064 16.7159 16.7159 16.9251 16.9251 16.9789 16.9789 17.0345 17.0345 17.0773 17.0773 17.3544 17.3544 17.5095 17.5095 17.8129 17.8129 17.9079 17.9079 17.9795 17.9795 18.0117 18.0117 18.1288 18.1288 18.1396 18.1396 18.2644 18.2644 18.3304 18.3304 18.6519 18.6519 18.6794 18.6794 18.7469 18.7469 18.8144 18.8144 18.8351 18.8351 18.8828 18.8828 18.9449 18.9449 19.2835 19.2835 19.4442 19.4442 19.5052 19.5052 19.6680 19.6680 19.8987 19.8987 19.9960 19.9960 20.1472 20.1472 20.3079 20.3079 20.5703 20.5703 20.6491 20.6491 21.2590 21.2590 21.4663 21.4663 21.5077 21.5077 21.5892 21.5892 21.7582 21.7582 22.3048 22.3048 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 0.9976 0.9976 0.7465 0.7465 0.3905 0.3905 0.0190 0.0190 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 k = 0.1667 0.2887-0.0000 ( 12951 PWs) bands (ev): -73.1922 -73.1922 -73.1741 -73.1741 -73.1499 -73.1499 -73.1355 -73.1355 -73.1174 -73.1174 -73.1148 -73.1148 -73.1099 -73.1099 -73.1095 -73.1095 -38.8826 -38.8826 -38.8570 -38.8570 -38.8366 -38.8366 -38.8356 -38.8356 -38.8180 -38.8180 -38.8106 -38.8106 -38.7499 -38.7499 -38.7245 -38.7245 -37.2283 -37.2283 -37.2121 -37.2121 -37.1697 -37.1697 -37.1383 -37.1383 -37.1279 -37.1279 -37.1068 -37.1068 -37.1026 -37.1026 -37.0533 -37.0533 -37.0481 -37.0481 -37.0405 -37.0405 -36.9979 -36.9979 -36.9939 -36.9939 -36.9809 -36.9809 -36.9711 -36.9711 -36.9605 -36.9605 -36.9589 -36.9589 -36.1722 -36.1722 -36.1348 -36.1348 -36.1025 -36.1025 -36.0692 -36.0692 -13.7702 -13.7702 -13.7042 -13.7042 -13.6262 -13.6262 -13.5412 -13.5412 -11.7650 -11.7650 -11.7120 -11.7120 -11.6944 -11.6944 -11.5387 -11.5387 -11.5164 -11.5164 -11.3828 -11.3828 -11.3541 -11.3541 -11.3128 -11.3128 11.9088 11.9088 13.6493 13.6493 14.2385 14.2385 14.2956 14.2956 14.5723 14.5723 14.6789 14.6789 14.9468 14.9468 15.1565 15.1565 15.2499 15.2499 15.3404 15.3404 15.5591 15.5591 15.8103 15.8103 15.8150 15.8150 15.8927 15.8927 16.0332 16.0332 16.1657 16.1657 16.1734 16.1734 16.3187 16.3187 16.3494 16.3494 16.3588 16.3588 16.3846 16.3846 16.4417 16.4417 16.5528 16.5528 16.5907 16.5907 16.6512 16.6512 16.8661 16.8661 16.9378 16.9378 16.9638 16.9638 17.0001 17.0001 17.0961 17.0961 17.1807 17.1807 17.5252 17.5252 17.5451 17.5451 17.5542 17.5542 17.8654 17.8654 17.9218 17.9218 18.0469 18.0469 18.0568 18.0568 18.1470 18.1470 18.2580 18.2580 18.3093 18.3093 18.3744 18.3744 18.5769 18.5769 18.6017 18.6017 18.6464 18.6464 18.7158 18.7158 18.8448 18.8448 18.9556 18.9556 18.9998 18.9998 19.1900 19.1900 19.3103 19.3103 19.3825 19.3825 19.4426 19.4426 19.4887 19.4887 20.0283 20.0283 20.0985 20.0985 20.1243 20.1243 20.2552 20.2552 20.8182 20.8182 21.3254 21.3254 21.4554 21.4554 21.7002 21.7002 22.0138 22.0138 22.1808 22.1808 22.2574 22.2574 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 0.2391 0.2391 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 0.2887 0.2048 ( 12953 PWs) bands (ev): -73.1890 -73.1890 -73.1804 -73.1804 -73.1451 -73.1451 -73.1380 -73.1380 -73.1166 -73.1166 -73.1152 -73.1152 -73.1096 -73.1096 -73.1095 -73.1095 -38.8770 -38.8770 -38.8643 -38.8643 -38.8369 -38.8369 -38.8367 -38.8367 -38.8150 -38.8150 -38.8116 -38.8116 -38.7429 -38.7429 -38.7303 -38.7303 -37.2241 -37.2241 -37.2160 -37.2160 -37.1628 -37.1628 -37.1466 -37.1466 -37.1215 -37.1215 -37.1104 -37.1104 -37.1029 -37.1029 -37.0849 -37.0849 -37.0267 -37.0267 -37.0165 -37.0165 -37.0040 -37.0040 -36.9936 -36.9936 -36.9826 -36.9826 -36.9759 -36.9759 -36.9635 -36.9635 -36.9590 -36.9590 -36.1652 -36.1652 -36.1480 -36.1480 -36.0903 -36.0903 -36.0751 -36.0751 -13.7588 -13.7588 -13.7288 -13.7288 -13.5968 -13.5968 -13.5572 -13.5572 -11.7666 -11.7666 -11.7164 -11.7164 -11.6711 -11.6711 -11.5927 -11.5927 -11.4657 -11.4657 -11.3944 -11.3944 -11.3579 -11.3579 -11.3116 -11.3116 12.1996 12.1996 12.9554 12.9554 14.4244 14.4244 14.6065 14.6065 14.6479 14.6479 14.6555 14.6555 14.7927 14.7927 15.1750 15.1750 15.3012 15.3012 15.4129 15.4129 15.4688 15.4688 15.6075 15.6075 15.9231 15.9231 15.9338 15.9338 15.9976 15.9976 16.1496 16.1496 16.1827 16.1827 16.2313 16.2313 16.2470 16.2470 16.2963 16.2963 16.4450 16.4450 16.4996 16.4996 16.5223 16.5223 16.6185 16.6185 16.8118 16.8118 16.8862 16.8862 16.9234 16.9234 17.0032 17.0032 17.1611 17.1611 17.2171 17.2171 17.3530 17.3530 17.4544 17.4544 17.4897 17.4897 17.5751 17.5751 17.7578 17.7578 17.8782 17.8782 17.9171 17.9171 17.9498 17.9498 18.0425 18.0425 18.0909 18.0909 18.2282 18.2282 18.3544 18.3544 18.5486 18.5486 18.6214 18.6214 18.7187 18.7187 18.7510 18.7510 18.7849 18.7849 18.9178 18.9178 19.1787 19.1787 19.3693 19.3693 19.3768 19.3768 19.4727 19.4727 19.5493 19.5493 19.5697 19.5697 19.7469 19.7469 19.8683 19.8683 20.0315 20.0315 20.2410 20.2410 21.2174 21.2174 21.3558 21.3558 21.4483 21.4483 21.6820 21.6820 21.7730 21.7730 22.2890 22.2890 22.4635 22.4635 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 0.9968 0.9968 0.9627 0.9627 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12978 PWs) bands (ev): -73.1900 -73.1900 -73.1746 -73.1746 -73.1428 -73.1428 -73.1349 -73.1349 -73.1258 -73.1258 -73.1175 -73.1175 -73.1099 -73.1099 -73.1095 -73.1095 -38.8848 -38.8848 -38.8551 -38.8551 -38.8348 -38.8348 -38.8342 -38.8342 -38.8000 -38.8000 -38.7919 -38.7919 -38.7666 -38.7666 -38.7404 -38.7404 -37.2320 -37.2320 -37.2041 -37.2041 -37.1526 -37.1526 -37.1390 -37.1390 -37.1175 -37.1175 -37.0877 -37.0877 -37.0777 -37.0777 -37.0534 -37.0534 -37.0492 -37.0492 -37.0439 -37.0439 -37.0228 -37.0228 -37.0172 -37.0172 -36.9962 -36.9962 -36.9840 -36.9840 -36.9648 -36.9648 -36.9617 -36.9617 -36.1525 -36.1525 -36.1189 -36.1189 -36.1181 -36.1181 -36.0862 -36.0862 -13.7369 -13.7369 -13.6729 -13.6729 -13.6599 -13.6599 -13.5863 -13.5863 -11.7805 -11.7805 -11.6820 -11.6820 -11.6677 -11.6677 -11.5513 -11.5513 -11.5104 -11.5104 -11.3983 -11.3983 -11.3755 -11.3755 -11.2983 -11.2983 12.8280 12.8280 13.8702 13.8702 14.0968 14.0968 14.3308 14.3308 14.5562 14.5562 14.7972 14.7972 14.9105 14.9105 15.0397 15.0397 15.1360 15.1360 15.4191 15.4191 15.9014 15.9014 15.9445 15.9445 15.9621 15.9621 15.9879 15.9879 16.0717 16.0717 16.1211 16.1211 16.1297 16.1297 16.2623 16.2623 16.3025 16.3025 16.3431 16.3431 16.3983 16.3983 16.4597 16.4597 16.5400 16.5400 16.5856 16.5856 16.5967 16.5967 16.6653 16.6653 16.7311 16.7311 16.8187 16.8187 16.9005 16.9005 16.9114 16.9114 16.9554 16.9554 17.0642 17.0642 17.1777 17.1777 17.2518 17.2518 17.7209 17.7209 17.8810 17.8810 17.9206 17.9206 18.0532 18.0532 18.1320 18.1320 18.1948 18.1948 18.4595 18.4595 18.5235 18.5235 18.6046 18.6046 18.6321 18.6321 18.7127 18.7127 18.7991 18.7991 19.0172 19.0172 19.0371 19.0371 19.2051 19.2051 19.2170 19.2170 19.3884 19.3884 19.4183 19.4183 19.4829 19.4829 19.6700 19.6700 20.0871 20.0871 20.1155 20.1155 20.2980 20.2980 20.4110 20.4110 20.6136 20.6136 21.0840 21.0840 21.1157 21.1157 21.3691 21.3691 21.7259 21.7259 21.9794 21.9794 22.1295 22.1295 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 0.9998 0.9998 0.9005 0.9005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2048 ( 12982 PWs) bands (ev): -73.1869 -73.1869 -73.1796 -73.1796 -73.1393 -73.1393 -73.1359 -73.1359 -73.1241 -73.1241 -73.1201 -73.1201 -73.1099 -73.1099 -73.1098 -73.1098 -38.8787 -38.8787 -38.8641 -38.8641 -38.8352 -38.8352 -38.8350 -38.8350 -38.7963 -38.7963 -38.7926 -38.7926 -38.7596 -38.7596 -38.7464 -38.7464 -37.2256 -37.2256 -37.2114 -37.2114 -37.1481 -37.1481 -37.1384 -37.1384 -37.1174 -37.1174 -37.0969 -37.0969 -37.0823 -37.0823 -37.0656 -37.0656 -37.0427 -37.0427 -37.0344 -37.0344 -37.0169 -37.0169 -37.0087 -37.0087 -36.9970 -36.9970 -36.9823 -36.9823 -36.9707 -36.9707 -36.9657 -36.9657 -36.1474 -36.1474 -36.1345 -36.1345 -36.1029 -36.1029 -36.0909 -36.0909 -13.7280 -13.7280 -13.7023 -13.7023 -13.6280 -13.6280 -13.5974 -13.5974 -11.7813 -11.7813 -11.6953 -11.6953 -11.6492 -11.6492 -11.5584 -11.5584 -11.4999 -11.4999 -11.4105 -11.4105 -11.3734 -11.3734 -11.2963 -11.2962 13.0536 13.0536 13.5903 13.5903 14.1001 14.1001 14.3448 14.3448 14.7567 14.7567 14.8112 14.8112 14.8967 14.8967 15.0019 15.0019 15.2239 15.2239 15.4758 15.4758 15.6480 15.6480 15.7542 15.7542 15.9360 15.9360 16.0105 16.0105 16.0784 16.0784 16.1135 16.1135 16.1640 16.1640 16.2060 16.2060 16.2829 16.2829 16.3628 16.3628 16.3896 16.3896 16.4083 16.4083 16.4692 16.4692 16.4939 16.4939 16.5643 16.5643 16.6172 16.6172 16.6377 16.6377 16.7712 16.7712 16.9634 16.9634 17.0355 17.0355 17.0853 17.0853 17.2719 17.2719 17.3800 17.3800 17.4426 17.4426 17.7345 17.7345 17.7832 17.7832 17.8356 17.8356 17.9161 17.9161 18.1005 18.1005 18.1768 18.1768 18.2423 18.2423 18.3274 18.3274 18.6259 18.6259 18.6840 18.6840 18.7380 18.7380 18.8359 18.8359 18.9517 18.9517 19.0386 19.0386 19.1683 19.1683 19.2262 19.2262 19.4090 19.4090 19.4325 19.4325 19.5056 19.5056 19.6923 19.6923 19.9415 19.9415 20.1377 20.1377 20.4118 20.4118 20.6652 20.6652 20.8725 20.8725 21.1067 21.1067 21.3231 21.3231 21.4338 21.4338 21.7014 21.7014 21.8949 21.8949 22.0759 22.0759 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 0.9988 0.9988 0.3765 0.3765 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 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 12981 PWs) bands (ev): -73.1893 -73.1893 -73.1745 -73.1745 -73.1346 -73.1346 -73.1346 -73.1346 -73.1339 -73.1339 -73.1186 -73.1186 -73.1100 -73.1100 -73.1100 -73.1100 -38.8855 -38.8855 -38.8545 -38.8545 -38.8342 -38.8342 -38.8334 -38.8334 -38.7845 -38.7845 -38.7832 -38.7832 -38.7813 -38.7813 -38.7489 -38.7489 -37.2330 -37.2330 -37.2032 -37.2032 -37.1388 -37.1388 -37.1301 -37.1301 -37.1248 -37.1248 -37.0822 -37.0822 -37.0801 -37.0801 -37.0543 -37.0543 -37.0519 -37.0519 -37.0377 -37.0377 -37.0221 -37.0221 -37.0203 -37.0203 -37.0047 -37.0047 -36.9884 -36.9884 -36.9728 -36.9728 -36.9636 -36.9636 -36.1354 -36.1354 -36.1346 -36.1346 -36.1027 -36.1027 -36.1020 -36.1020 -13.7085 -13.7085 -13.6963 -13.6963 -13.6363 -13.6363 -13.6195 -13.6195 -11.7919 -11.7919 -11.6771 -11.6771 -11.6401 -11.6401 -11.5431 -11.5431 -11.5231 -11.5231 -11.4154 -11.4154 -11.3810 -11.3810 -11.2880 -11.2880 13.3377 13.3377 14.0020 14.0020 14.0255 14.0255 14.3795 14.3795 14.5922 14.5922 14.7444 14.7444 14.7503 14.7503 14.9670 14.9670 14.9789 14.9789 15.2728 15.2728 15.9774 15.9774 16.0138 16.0138 16.0360 16.0360 16.0381 16.0381 16.0495 16.0495 16.1648 16.1648 16.1752 16.1752 16.1770 16.1770 16.1941 16.1941 16.3695 16.3695 16.3946 16.3946 16.4387 16.4387 16.5460 16.5460 16.5465 16.5465 16.7399 16.7399 16.7670 16.7670 16.7672 16.7672 16.8007 16.8007 16.8170 16.8170 16.9177 16.9177 17.0182 17.0182 17.0947 17.0947 17.0988 17.0988 17.1949 17.1949 17.6632 17.6632 17.7612 17.7612 17.7687 17.7687 17.8092 17.8092 17.8144 17.8144 18.0437 18.0437 18.6101 18.6101 18.6328 18.6328 18.6386 18.6386 18.6621 18.6621 18.9915 18.9915 19.0320 19.0320 19.0401 19.0401 19.0451 19.0451 19.2178 19.2178 19.2675 19.2675 19.4107 19.4107 19.5550 19.5550 19.5761 19.5761 19.6493 19.6493 20.0924 20.0924 20.1566 20.1566 20.2440 20.2440 20.4020 20.4020 20.4352 20.4352 20.5815 20.5815 21.2592 21.2592 21.3012 21.3012 21.8618 21.8618 21.9999 21.9999 22.0397 22.0397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2048 ( 13005 PWs) bands (ev): -73.1864 -73.1864 -73.1792 -73.1792 -73.1348 -73.1348 -73.1348 -73.1348 -73.1292 -73.1292 -73.1223 -73.1223 -73.1101 -73.1101 -73.1101 -73.1101 -38.8793 -38.8793 -38.8640 -38.8640 -38.8343 -38.8343 -38.8342 -38.8342 -38.7847 -38.7847 -38.7814 -38.7814 -38.7722 -38.7722 -38.7558 -38.7558 -37.2263 -37.2263 -37.2108 -37.2108 -37.1314 -37.1314 -37.1301 -37.1301 -37.1249 -37.1249 -37.0975 -37.0975 -37.0856 -37.0856 -37.0526 -37.0526 -37.0467 -37.0467 -37.0373 -37.0373 -37.0225 -37.0225 -37.0123 -37.0123 -36.9925 -36.9925 -36.9892 -36.9892 -36.9772 -36.9772 -36.9717 -36.9717 -36.1347 -36.1347 -36.1340 -36.1340 -36.1034 -36.1034 -36.1027 -36.1027 -13.7085 -13.7085 -13.6955 -13.6955 -13.6361 -13.6361 -13.6202 -13.6202 -11.7947 -11.7947 -11.6760 -11.6760 -11.6393 -11.6393 -11.5348 -11.5348 -11.5230 -11.5230 -11.4164 -11.4163 -11.3922 -11.3922 -11.2838 -11.2838 13.4872 13.4872 13.8906 13.8906 14.1895 14.1895 14.2135 14.2135 14.6836 14.6836 14.6887 14.6887 14.9262 14.9262 14.9336 14.9336 15.1602 15.1602 15.3654 15.3654 15.7764 15.7764 15.7857 15.7857 15.8310 15.8310 15.8715 15.8715 16.1636 16.1636 16.1860 16.1860 16.2173 16.2173 16.2236 16.2236 16.2800 16.2800 16.2876 16.2876 16.3333 16.3333 16.3392 16.3392 16.4362 16.4362 16.4416 16.4416 16.5233 16.5233 16.5344 16.5344 16.7975 16.7975 16.8070 16.8070 16.8271 16.8271 16.9699 16.9699 17.1554 17.1554 17.3768 17.3768 17.3992 17.3992 17.4183 17.4183 17.6280 17.6280 17.6429 17.6429 17.6692 17.6692 17.8484 17.8484 17.9899 17.9899 18.0714 18.0714 18.3217 18.3217 18.3411 18.3411 18.6715 18.6715 18.6884 18.6884 18.9060 18.9060 18.9274 18.9274 19.0830 19.0830 19.1449 19.1449 19.1702 19.1702 19.1893 19.1893 19.4405 19.4405 19.4833 19.4833 19.4948 19.4948 19.6200 19.6200 20.1106 20.1106 20.1639 20.1639 20.3747 20.3747 20.4002 20.4002 20.8488 20.8488 21.0986 21.0986 21.4070 21.4070 21.4168 21.4168 21.6221 21.6221 21.8151 21.8151 21.8399 21.8399 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 0.0035 0.0035 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.8291 ev ! total energy = -2720.57402104 Ry Harris-Foulkes estimate = -2720.57402104 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1309.78417705 Ry hartree contribution = 768.41003636 Ry xc contribution = -305.69656071 Ry ewald contribution = -1873.50233445 Ry smearing contrib. (-TS) = -0.00098518 Ry convergence has been achieved in 13 iterations Writing output data file NbCo2.save init_run : 6.33s CPU 6.73s WALL ( 1 calls) electrons : 255.02s CPU 257.32s WALL ( 1 calls) Called by init_run: wfcinit : 6.01s CPU 6.20s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 225.88s CPU 227.79s WALL ( 13 calls) sum_band : 27.18s CPU 27.34s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.07s WALL ( 14 calls) newd : 1.93s CPU 1.93s WALL ( 14 calls) mix_rho : 0.08s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.55s WALL ( 378 calls) cegterg : 217.18s CPU 218.61s WALL ( 182 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.10s WALL ( 182 calls) addusdens : 0.52s CPU 0.54s WALL ( 13 calls) Called by *egterg: h_psi : 120.54s CPU 121.28s WALL ( 674 calls) s_psi : 11.72s CPU 11.70s WALL ( 674 calls) g_psi : 0.32s CPU 0.31s WALL ( 478 calls) cdiaghg : 54.13s CPU 54.85s WALL ( 660 calls) cegterg:over : 12.90s CPU 12.91s WALL ( 478 calls) cegterg:upda : 9.36s CPU 9.32s WALL ( 478 calls) cegterg:last : 4.54s CPU 4.56s WALL ( 182 calls) cdiaghg:chol : 3.72s CPU 3.72s WALL ( 660 calls) cdiaghg:inve : 2.76s CPU 2.86s WALL ( 660 calls) cdiaghg:para : 5.22s CPU 5.28s WALL ( 1320 calls) Called by h_psi: h_psi:vloc : 90.87s CPU 91.56s WALL ( 674 calls) h_psi:vnl : 28.62s CPU 28.70s WALL ( 674 calls) add_vuspsi : 15.22s CPU 15.25s WALL ( 674 calls) General routines calbec : 18.79s CPU 18.84s WALL ( 856 calls) fft : 0.12s CPU 0.10s WALL ( 262 calls) fftw : 103.38s CPU 104.37s WALL ( 487692 calls) Parallel routines fft_scatter : 29.98s CPU 30.28s WALL ( 487954 calls) PWSCF : 4m28.19s CPU 4m33.08s WALL This run was terminated on: 17:13:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=