Program PWSCF v.5.4.0 starts on 21Mar2017 at 21:52:42 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 26 7 1544 1544 221 Max 27 27 8 1557 1557 232 Sum 1915 1915 517 111549 111549 16113 bravais-lattice index = 14 lattice parameter (alat) = 9.3163 a.u. unit-cell volume = 1153.3922 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 164.00 number of Kohn-Sham states= 196 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)= 9.316349 celldm(2)= 1.000000 celldm(3)= 1.647059 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 1.647059 ) 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 0.607143 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Nb 13.00 92.90640 Nb( 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 ) ( -0.8235294 ) 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 ) ( 0.8235294 ) 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 ) ( -0.8235294 ) 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 ) ( -0.8235294 ) 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 ) ( 0.8235294 ) 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 ) ( 0.8235294 ) 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 ) ( 0.8235294 ) 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 ) ( -0.8235294 ) 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 ) ( 0.8235294 ) 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 ) ( 0.8235294 ) 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 ) ( -0.8235294 ) 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 ) ( -0.8235294 ) 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 0.2023810), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2023810), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2023810), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2023810), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2023810), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2023810), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2023810), 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: 111549 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 420, 196) NL pseudopotentials 1.31 Mb ( 210, 408) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1551) G-vector shells 0.01 Mb ( 789) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.02 Mb ( 420, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 2.44 Mb ( 408, 2, 196) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 163.98336, renormalised to 164.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 26.4 secs total energy = -1827.46503639 Ry Harris-Foulkes estimate = -1845.90069761 Ry estimated scf accuracy < 21.92927724 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 57.8 secs total energy = -1831.16671738 Ry Harris-Foulkes estimate = -1883.82322474 Ry estimated scf accuracy < 167.35126746 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 77.9 secs total energy = -1842.48788684 Ry Harris-Foulkes estimate = -1844.67229964 Ry estimated scf accuracy < 34.01201594 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.4 total cpu time spent up to now is 90.7 secs total energy = -1843.57635885 Ry Harris-Foulkes estimate = -1843.29693094 Ry estimated scf accuracy < 8.78196806 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-03, avg # of iterations = 1.2 total cpu time spent up to now is 103.3 secs total energy = -1842.65678911 Ry Harris-Foulkes estimate = -1843.65392219 Ry estimated scf accuracy < 9.11365808 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-03, avg # of iterations = 1.1 total cpu time spent up to now is 115.7 secs total energy = -1841.37248872 Ry Harris-Foulkes estimate = -1842.81536305 Ry estimated scf accuracy < 4.73424236 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 4.2 total cpu time spent up to now is 136.3 secs total energy = -1842.14936097 Ry Harris-Foulkes estimate = -1843.10822987 Ry estimated scf accuracy < 6.32223562 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 1.4 total cpu time spent up to now is 149.1 secs total energy = -1842.49151687 Ry Harris-Foulkes estimate = -1842.51121917 Ry estimated scf accuracy < 0.42269728 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 5.6 total cpu time spent up to now is 171.6 secs total energy = -1842.57860042 Ry Harris-Foulkes estimate = -1842.58860425 Ry estimated scf accuracy < 0.09843758 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-05, avg # of iterations = 1.9 total cpu time spent up to now is 184.9 secs total energy = -1842.57172457 Ry Harris-Foulkes estimate = -1842.58174548 Ry estimated scf accuracy < 0.03528428 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 5.6 total cpu time spent up to now is 204.7 secs total energy = -1842.58343356 Ry Harris-Foulkes estimate = -1842.58202042 Ry estimated scf accuracy < 0.05367301 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 1.2 total cpu time spent up to now is 217.5 secs total energy = -1842.57979269 Ry Harris-Foulkes estimate = -1842.58401320 Ry estimated scf accuracy < 0.07008121 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 1.0 total cpu time spent up to now is 229.9 secs total energy = -1842.57941640 Ry Harris-Foulkes estimate = -1842.58037757 Ry estimated scf accuracy < 0.03833282 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 1.0 total cpu time spent up to now is 242.3 secs total energy = -1842.57847805 Ry Harris-Foulkes estimate = -1842.57953276 Ry estimated scf accuracy < 0.02932120 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 1.0 total cpu time spent up to now is 255.3 secs total energy = -1842.57710252 Ry Harris-Foulkes estimate = -1842.57863193 Ry estimated scf accuracy < 0.01972705 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 1.1 total cpu time spent up to now is 268.4 secs total energy = -1842.57833526 Ry Harris-Foulkes estimate = -1842.57749795 Ry estimated scf accuracy < 0.00705928 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-06, avg # of iterations = 1.5 total cpu time spent up to now is 281.0 secs total energy = -1842.57605993 Ry Harris-Foulkes estimate = -1842.57857407 Ry estimated scf accuracy < 0.01464512 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-06, avg # of iterations = 5.9 total cpu time spent up to now is 300.5 secs total energy = -1842.57762769 Ry Harris-Foulkes estimate = -1842.57768205 Ry estimated scf accuracy < 0.00052966 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-07, avg # of iterations = 3.6 total cpu time spent up to now is 315.9 secs total energy = -1842.57764949 Ry Harris-Foulkes estimate = -1842.57766500 Ry estimated scf accuracy < 0.00015495 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-08, avg # of iterations = 3.8 total cpu time spent up to now is 331.0 secs total energy = -1842.57765916 Ry Harris-Foulkes estimate = -1842.57766022 Ry estimated scf accuracy < 0.00001255 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.65E-09, avg # of iterations = 6.1 total cpu time spent up to now is 352.1 secs total energy = -1842.57766392 Ry Harris-Foulkes estimate = -1842.57766413 Ry estimated scf accuracy < 0.00000118 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-10, avg # of iterations = 2.6 total cpu time spent up to now is 366.3 secs total energy = -1842.57766400 Ry Harris-Foulkes estimate = -1842.57766402 Ry estimated scf accuracy < 0.00000007 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-11, avg # of iterations = 5.1 total cpu time spent up to now is 388.0 secs total energy = -1842.57766405 Ry Harris-Foulkes estimate = -1842.57766405 Ry estimated scf accuracy < 0.00000020 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-11, avg # of iterations = 1.0 total cpu time spent up to now is 400.4 secs total energy = -1842.57766404 Ry Harris-Foulkes estimate = -1842.57766406 Ry estimated scf accuracy < 0.00000025 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-11, avg # of iterations = 1.0 total cpu time spent up to now is 412.9 secs total energy = -1842.57766403 Ry Harris-Foulkes estimate = -1842.57766405 Ry estimated scf accuracy < 0.00000015 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-11, avg # of iterations = 1.7 total cpu time spent up to now is 425.8 secs total energy = -1842.57766403 Ry Harris-Foulkes estimate = -1842.57766404 Ry estimated scf accuracy < 0.00000005 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-11, avg # of iterations = 4.1 total cpu time spent up to now is 443.4 secs total energy = -1842.57766404 Ry Harris-Foulkes estimate = -1842.57766404 Ry estimated scf accuracy < 0.00000003 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-11, avg # of iterations = 1.0 total cpu time spent up to now is 455.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14017 PWs) bands (ev): -52.9793 -52.9793 -52.9511 -52.9511 -52.8021 -52.8021 -52.8021 -52.8021 -52.8007 -52.8007 -52.8007 -52.8007 -52.7969 -52.7969 -52.7648 -52.7648 -36.5658 -36.5658 -36.5409 -36.5409 -36.4847 -36.4847 -36.4585 -36.4585 -25.1692 -25.1692 -25.1183 -25.1183 -25.0334 -25.0334 -25.0222 -25.0222 -24.9867 -24.9867 -24.8993 -24.8993 -24.7983 -24.7983 -24.7302 -24.7302 -24.1511 -24.1511 -24.1315 -24.1315 -24.1239 -24.1239 -24.1134 -24.1134 -24.0959 -24.0959 -24.0016 -24.0016 -23.9611 -23.9611 -23.8884 -23.8884 -23.8755 -23.8755 -23.7945 -23.7945 -23.7747 -23.7747 -23.7542 -23.7542 -23.7149 -23.7149 -23.6121 -23.6121 -23.6066 -23.6066 -23.5887 -23.5887 -14.1639 -14.1639 -14.1046 -14.1046 -13.9836 -13.9836 -13.9063 -13.9063 -12.1004 -12.1004 -12.0877 -12.0877 -12.0768 -12.0768 -11.9588 -11.9588 -11.8997 -11.8997 -11.7819 -11.7819 -11.7652 -11.7652 -11.7377 -11.7377 11.2354 11.2354 13.4325 13.4325 13.7152 13.7152 14.2400 14.2400 14.5854 14.5854 14.7640 14.7640 14.7667 14.7667 14.8134 14.8134 14.8938 14.8938 14.8972 14.8972 15.4163 15.4163 15.4852 15.4852 15.8973 15.8973 15.9351 15.9351 16.1678 16.1678 16.1825 16.1825 16.2785 16.2785 16.2864 16.2864 16.2979 16.2979 16.5299 16.5299 16.5360 16.5360 16.5558 16.5558 16.5762 16.5762 16.8725 16.8725 16.8861 16.8861 17.4685 17.4685 17.5144 17.5144 17.5424 17.5424 17.5965 17.5965 17.8559 17.8559 18.0563 18.0563 18.3635 18.3635 18.4296 18.4296 18.4668 18.4668 18.4832 18.4832 18.5231 18.5231 18.6725 18.6725 18.7939 18.7939 18.8049 18.8049 18.8146 18.8146 18.8377 18.8377 19.1122 19.1122 19.1383 19.1383 19.2074 19.2074 19.2950 19.2950 19.4809 19.4809 19.6030 19.6030 19.6279 19.6279 20.1018 20.1018 20.1232 20.1232 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 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 k = 0.0000 0.0000 0.2024 ( 13874 PWs) bands (ev): -52.9691 -52.9691 -52.9553 -52.9553 -52.7981 -52.7981 -52.7981 -52.7981 -52.7961 -52.7961 -52.7961 -52.7961 -52.7830 -52.7830 -52.7698 -52.7698 -36.5609 -36.5609 -36.5489 -36.5489 -36.4764 -36.4764 -36.4637 -36.4637 -25.1584 -25.1584 -25.1338 -25.1338 -25.0299 -25.0299 -25.0245 -25.0245 -24.9642 -24.9642 -24.9223 -24.9223 -24.7766 -24.7766 -24.7438 -24.7438 -24.1447 -24.1447 -24.1347 -24.1347 -24.1206 -24.1206 -24.1152 -24.1152 -24.0727 -24.0727 -24.0146 -24.0146 -23.9809 -23.9809 -23.9242 -23.9242 -23.8341 -23.8341 -23.7759 -23.7759 -23.7753 -23.7753 -23.7729 -23.7729 -23.6847 -23.6847 -23.6327 -23.6327 -23.6011 -23.6011 -23.5924 -23.5924 -14.1527 -14.1527 -14.1245 -14.1245 -13.9591 -13.9591 -13.9220 -13.9220 -12.0948 -12.0948 -12.0830 -12.0830 -12.0657 -12.0657 -12.0096 -12.0096 -11.8519 -11.8519 -11.8013 -11.8013 -11.7580 -11.7580 -11.7443 -11.7443 11.5600 11.5600 12.4380 12.4380 14.1549 14.1549 14.2192 14.2192 14.6252 14.6252 14.8336 14.8336 14.8369 14.8369 14.9024 14.9024 14.9061 14.9061 14.9229 14.9229 15.3845 15.3845 15.8177 15.8177 15.9609 15.9609 15.9980 15.9980 16.0534 16.0534 16.0806 16.0806 16.3892 16.3892 16.3903 16.3903 16.4018 16.4018 16.4070 16.4070 16.5573 16.5573 16.5574 16.5574 16.5666 16.5666 16.6100 16.6100 16.6216 16.6216 17.3320 17.3320 17.6170 17.6170 17.6584 17.6584 17.6602 17.6602 17.7042 17.7042 18.1860 18.1860 18.3390 18.3390 18.4974 18.4974 18.5190 18.5190 18.5771 18.5771 18.5805 18.5805 18.7331 18.7331 18.7958 18.7958 18.8176 18.8176 18.8190 18.8190 18.8356 18.8356 19.1487 19.1487 19.1728 19.1728 19.2340 19.2340 19.2789 19.2789 19.5236 19.5236 19.5317 19.5317 20.0181 20.0181 20.0670 20.0670 20.0711 20.0711 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 0.9969 0.9969 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13955 PWs) bands (ev): -52.9685 -52.9685 -52.9391 -52.9391 -52.8162 -52.8162 -52.8093 -52.8093 -52.8006 -52.8006 -52.7998 -52.7998 -52.7948 -52.7948 -52.7566 -52.7566 -36.5612 -36.5612 -36.5361 -36.5361 -36.4897 -36.4897 -36.4633 -36.4633 -25.1414 -25.1414 -25.0980 -25.0980 -25.0216 -25.0216 -25.0210 -25.0210 -24.9701 -24.9701 -24.9002 -24.9002 -24.8047 -24.8047 -24.7340 -24.7340 -24.1592 -24.1592 -24.1238 -24.1238 -24.1105 -24.1105 -24.1069 -24.1069 -24.0808 -24.0808 -24.0157 -24.0157 -23.9452 -23.9452 -23.8907 -23.8907 -23.8825 -23.8825 -23.8136 -23.8136 -23.7895 -23.7895 -23.7497 -23.7497 -23.7247 -23.7247 -23.6401 -23.6401 -23.6214 -23.6214 -23.6025 -23.6025 -14.1531 -14.1531 -14.0951 -14.0951 -13.9949 -13.9949 -13.9212 -13.9212 -12.0986 -12.0986 -12.0833 -12.0833 -12.0701 -12.0701 -11.9430 -11.9430 -11.9098 -11.9098 -11.7855 -11.7855 -11.7692 -11.7692 -11.7435 -11.7435 11.5294 11.5294 13.5993 13.5993 13.8875 13.8875 14.3641 14.3641 14.4659 14.4659 14.6745 14.6745 14.6996 14.6996 14.8293 14.8293 15.1075 15.1075 15.2579 15.2579 15.4775 15.4775 15.6380 15.6380 15.7192 15.7192 15.8874 15.8874 16.2232 16.2232 16.2585 16.2585 16.2957 16.2957 16.3455 16.3455 16.3557 16.3557 16.4548 16.4548 16.4945 16.4945 16.5661 16.5661 16.5887 16.5887 16.9093 16.9093 17.0153 17.0153 17.1739 17.1739 17.2055 17.2055 17.3200 17.3200 17.6001 17.6001 17.7436 17.7436 17.9556 17.9556 17.9992 17.9992 18.3601 18.3601 18.4182 18.4182 18.4552 18.4552 18.4984 18.4984 18.5544 18.5544 18.6665 18.6665 18.7136 18.7136 18.7731 18.7731 18.8576 18.8576 19.0465 19.0465 19.3398 19.3398 19.4957 19.4957 19.5506 19.5506 19.5953 19.5953 19.6113 19.6113 19.9296 19.9296 20.0450 20.0450 20.2460 20.2460 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2024 ( 13944 PWs) bands (ev): -52.9613 -52.9613 -52.9481 -52.9481 -52.8151 -52.8151 -52.8116 -52.8116 -52.8004 -52.8004 -52.7991 -52.7991 -52.7818 -52.7818 -52.7646 -52.7646 -36.5564 -36.5564 -36.5445 -36.5445 -36.4810 -36.4810 -36.4685 -36.4685 -25.1326 -25.1326 -25.1117 -25.1117 -25.0200 -25.0200 -25.0184 -25.0184 -24.9557 -24.9557 -24.9220 -24.9220 -24.7825 -24.7825 -24.7486 -24.7486 -24.1500 -24.1500 -24.1324 -24.1324 -24.1079 -24.1079 -24.1055 -24.1055 -24.0623 -24.0623 -24.0181 -24.0181 -23.9777 -23.9777 -23.9327 -23.9327 -23.8366 -23.8366 -23.7996 -23.7996 -23.7849 -23.7849 -23.7660 -23.7660 -23.6984 -23.6984 -23.6525 -23.6525 -23.6208 -23.6208 -23.6097 -23.6097 -14.1423 -14.1423 -14.1151 -14.1151 -13.9709 -13.9709 -13.9358 -13.9358 -12.0957 -12.0957 -12.0845 -12.0845 -12.0519 -12.0519 -11.9973 -11.9973 -11.8575 -11.8575 -11.8066 -11.8066 -11.7613 -11.7613 -11.7485 -11.7485 11.8416 11.8416 12.6798 12.6798 14.2868 14.2868 14.3554 14.3554 14.5512 14.5512 14.6481 14.6481 14.8372 14.8372 14.9246 14.9246 15.1018 15.1018 15.1246 15.1246 15.4147 15.4147 15.7080 15.7080 15.8933 15.8933 15.9767 15.9767 16.1049 16.1049 16.1596 16.1596 16.3259 16.3259 16.3668 16.3668 16.4265 16.4265 16.4763 16.4763 16.5410 16.5410 16.5782 16.5782 16.6535 16.6535 16.7514 16.7514 16.7876 16.7876 17.1968 17.1968 17.3546 17.3546 17.4284 17.4284 17.5358 17.5358 17.6426 17.6426 18.0966 18.0966 18.1810 18.1810 18.2003 18.2003 18.4538 18.4538 18.4860 18.4860 18.5281 18.5281 18.5651 18.5651 18.6232 18.6232 18.7075 18.7075 18.7507 18.7507 18.8800 18.8800 19.1915 19.1915 19.3194 19.3194 19.3523 19.3523 19.4272 19.4272 19.5701 19.5701 19.6138 19.6138 19.6469 19.6469 20.1065 20.1065 20.2832 20.2832 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 0.9979 0.9979 0.9912 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13923 PWs) bands (ev): -52.9450 -52.9450 -52.9169 -52.9169 -52.8461 -52.8461 -52.8275 -52.8275 -52.8016 -52.8016 -52.7997 -52.7997 -52.7933 -52.7933 -52.7494 -52.7494 -36.5493 -36.5493 -36.5237 -36.5237 -36.5023 -36.5023 -36.4759 -36.4759 -25.0887 -25.0887 -25.0602 -25.0602 -25.0217 -25.0217 -24.9806 -24.9806 -24.9233 -24.9233 -24.9019 -24.9019 -24.8299 -24.8299 -24.7502 -24.7502 -24.1715 -24.1715 -24.1205 -24.1205 -24.1017 -24.1017 -24.0768 -24.0768 -24.0351 -24.0351 -24.0043 -24.0043 -23.9354 -23.9354 -23.9100 -23.9100 -23.8886 -23.8886 -23.8548 -23.8548 -23.8257 -23.8257 -23.7807 -23.7807 -23.7262 -23.7262 -23.6944 -23.6944 -23.6769 -23.6769 -23.6037 -23.6037 -14.1256 -14.1256 -14.0696 -14.0696 -14.0235 -14.0235 -13.9574 -13.9574 -12.1095 -12.1095 -12.0613 -12.0613 -12.0491 -12.0491 -11.9357 -11.9357 -11.9079 -11.9079 -11.8020 -11.8020 -11.7817 -11.7817 -11.7454 -11.7454 12.3399 12.3399 13.9346 13.9346 14.2729 14.2729 14.3488 14.3488 14.3684 14.3684 14.6670 14.6670 14.8199 14.8199 14.8390 14.8390 15.2763 15.2763 15.4279 15.4279 15.8016 15.8016 15.8566 15.8566 15.9180 15.9180 15.9379 15.9379 15.9899 15.9899 16.2552 16.2552 16.3693 16.3693 16.4317 16.4317 16.4559 16.4559 16.4808 16.4808 16.5239 16.5239 16.5532 16.5532 16.6481 16.6481 16.7257 16.7257 16.8385 16.8385 16.8532 16.8532 16.8733 16.8733 17.3097 17.3097 17.3372 17.3372 17.4071 17.4071 17.6037 17.6037 17.6505 17.6505 18.0289 18.0289 18.1771 18.1771 18.3708 18.3708 18.4797 18.4797 18.5749 18.5749 18.7266 18.7266 18.7334 18.7334 18.8158 18.8158 18.8565 18.8565 19.1061 19.1061 19.3675 19.3675 19.3787 19.3787 19.5225 19.5225 19.6708 19.6708 19.7084 19.7084 19.9300 19.9300 19.9362 19.9362 20.2205 20.2205 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 0.9984 0.9984 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2024 ( 13950 PWs) bands (ev): -52.9386 -52.9386 -52.9249 -52.9249 -52.8448 -52.8448 -52.8371 -52.8371 -52.8015 -52.8015 -52.8000 -52.8000 -52.7793 -52.7793 -52.7595 -52.7595 -36.5450 -36.5450 -36.5335 -36.5335 -36.4923 -36.4923 -36.4804 -36.4804 -25.0830 -25.0830 -25.0695 -25.0695 -25.0090 -25.0090 -24.9885 -24.9885 -24.9234 -24.9234 -24.9146 -24.9146 -24.8039 -24.8039 -24.7662 -24.7662 -24.1595 -24.1595 -24.1350 -24.1350 -24.0881 -24.0881 -24.0738 -24.0738 -24.0276 -24.0276 -24.0024 -24.0024 -23.9750 -23.9750 -23.9505 -23.9505 -23.8540 -23.8540 -23.8358 -23.8358 -23.8132 -23.8132 -23.7750 -23.7750 -23.7365 -23.7365 -23.7093 -23.7093 -23.6529 -23.6529 -23.6187 -23.6187 -14.1162 -14.1162 -14.0914 -14.0914 -13.9990 -13.9990 -13.9692 -13.9692 -12.1026 -12.1026 -12.0821 -12.0821 -12.0202 -12.0202 -11.9731 -11.9731 -11.8709 -11.8709 -11.8260 -11.8260 -11.7671 -11.7671 -11.7509 -11.7509 12.6145 12.6145 13.3206 13.3206 14.2583 14.2583 14.3684 14.3684 14.5765 14.5765 14.7195 14.7195 14.9073 14.9073 15.0261 15.0261 15.1078 15.1078 15.4758 15.4758 15.5006 15.5006 15.6350 15.6350 16.0304 16.0304 16.0471 16.0471 16.1009 16.1009 16.1718 16.1718 16.2854 16.2854 16.3862 16.3862 16.3920 16.3920 16.5196 16.5196 16.6038 16.6038 16.6433 16.6433 16.6736 16.6736 16.7919 16.7919 16.8706 16.8706 16.8966 16.8966 17.0094 17.0094 17.0911 17.0911 17.3013 17.3013 17.4896 17.4896 17.7438 17.7438 17.8722 17.8722 17.8865 17.8865 18.2407 18.2407 18.3023 18.3023 18.4194 18.4194 18.5135 18.5135 18.5660 18.5660 18.6502 18.6502 18.7448 18.7448 18.9346 18.9346 19.2020 19.2020 19.3754 19.3754 19.4379 19.4379 19.5531 19.5531 19.6594 19.6594 19.7983 19.7983 19.8600 19.8600 19.9427 19.9427 19.9557 19.9557 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 0.8529 0.8529 0.0592 0.0592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13936 PWs) bands (ev): -52.9262 -52.9262 -52.9018 -52.9018 -52.8693 -52.8693 -52.8444 -52.8444 -52.8009 -52.8009 -52.7995 -52.7995 -52.7935 -52.7935 -52.7477 -52.7477 -36.5397 -36.5397 -36.5138 -36.5138 -36.5124 -36.5124 -36.4860 -36.4860 -25.0691 -25.0691 -25.0381 -25.0381 -25.0258 -25.0258 -24.9256 -24.9256 -24.9058 -24.9058 -24.9018 -24.9018 -24.8516 -24.8516 -24.7691 -24.7691 -24.1767 -24.1767 -24.1223 -24.1223 -24.1037 -24.1037 -24.0565 -24.0565 -23.9939 -23.9939 -23.9681 -23.9681 -23.9362 -23.9362 -23.9241 -23.9241 -23.8971 -23.8971 -23.8774 -23.8774 -23.8756 -23.8756 -23.8092 -23.8092 -23.7182 -23.7182 -23.7173 -23.7173 -23.7059 -23.7059 -23.6038 -23.6038 -14.1038 -14.1038 -14.0475 -14.0475 -14.0461 -14.0461 -13.9847 -13.9847 -12.1147 -12.1147 -12.0514 -12.0514 -12.0328 -12.0328 -11.9509 -11.9509 -11.8902 -11.8902 -11.8031 -11.8031 -11.8012 -11.8012 -11.7427 -11.7427 13.3548 13.3548 13.5135 13.5135 14.1903 14.1903 14.2576 14.2576 14.4941 14.4941 14.8773 14.8773 14.8839 14.8839 14.9855 14.9855 14.9996 14.9996 15.6564 15.6564 15.8509 15.8509 15.9398 15.9398 16.0790 16.0790 16.1772 16.1772 16.2483 16.2483 16.2486 16.2486 16.2754 16.2754 16.3013 16.3013 16.3076 16.3076 16.3403 16.3403 16.5216 16.5216 16.5825 16.5825 16.6428 16.6428 16.7557 16.7557 16.9690 16.9690 17.0123 17.0123 17.0449 17.0449 17.0716 17.0716 17.0801 17.0801 17.2387 17.2387 17.2943 17.2943 17.4274 17.4274 17.4746 17.4746 17.7783 17.7783 18.6253 18.6253 18.6848 18.6848 18.7666 18.7666 18.8429 18.8429 18.8473 18.8473 18.8884 18.8884 19.0610 19.0610 19.1023 19.1023 19.3467 19.3467 19.3722 19.3722 19.3757 19.3757 19.4455 19.4455 19.4496 19.4496 19.4676 19.4676 19.9331 19.9331 20.0055 20.0055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2024 ( 13930 PWs) bands (ev): -52.9194 -52.9194 -52.9061 -52.9061 -52.8653 -52.8653 -52.8553 -52.8553 -52.8017 -52.8017 -52.8005 -52.8005 -52.7782 -52.7782 -52.7557 -52.7557 -36.5362 -36.5362 -36.5266 -36.5266 -36.4994 -36.4994 -36.4895 -36.4895 -25.0635 -25.0635 -25.0502 -25.0502 -25.0056 -25.0056 -24.9659 -24.9659 -24.8986 -24.8986 -24.8900 -24.8900 -24.8276 -24.8276 -24.7864 -24.7864 -24.1638 -24.1638 -24.1379 -24.1379 -24.0835 -24.0835 -24.0543 -24.0543 -24.0090 -24.0090 -23.9776 -23.9776 -23.9534 -23.9534 -23.9377 -23.9377 -23.8967 -23.8967 -23.8857 -23.8857 -23.8238 -23.8238 -23.7898 -23.7898 -23.7552 -23.7552 -23.7341 -23.7341 -23.6616 -23.6616 -23.6202 -23.6202 -14.0961 -14.0961 -14.0754 -14.0754 -14.0167 -14.0167 -13.9935 -13.9935 -12.1062 -12.1062 -12.0804 -12.0804 -12.0005 -12.0005 -11.9625 -11.9625 -11.8778 -11.8778 -11.8399 -11.8399 -11.7706 -11.7706 -11.7495 -11.7495 13.5339 13.5339 13.7141 13.7141 13.9313 13.9313 14.1852 14.1852 14.6209 14.6209 14.6824 14.6824 14.8097 14.8097 14.8607 14.8607 15.1951 15.1951 15.7091 15.7091 15.7269 15.7269 15.8186 15.8186 16.1023 16.1023 16.1581 16.1581 16.1807 16.1807 16.2226 16.2226 16.2295 16.2295 16.2612 16.2612 16.3358 16.3358 16.4043 16.4043 16.5424 16.5424 16.6269 16.6269 16.6545 16.6545 16.7843 16.7843 16.8268 16.8268 16.8481 16.8481 16.9029 16.9029 17.2032 17.2032 17.2156 17.2156 17.3026 17.3026 17.3249 17.3249 17.3811 17.3811 17.8235 17.8235 18.0895 18.0895 18.3348 18.3348 18.3951 18.3951 18.7171 18.7171 18.7694 18.7694 18.8319 18.8319 18.9459 18.9459 18.9952 18.9952 19.2064 19.2064 19.2877 19.2877 19.3984 19.3984 19.4582 19.4582 19.5785 19.5785 19.6338 19.6338 19.7191 19.7191 19.9413 19.9413 19.9694 19.9694 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 0.0057 0.0057 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 k = 0.1667 0.2887-0.0000 ( 13929 PWs) bands (ev): -52.9512 -52.9512 -52.9232 -52.9232 -52.8379 -52.8379 -52.8229 -52.8229 -52.8006 -52.8006 -52.8002 -52.8002 -52.7934 -52.7934 -52.7512 -52.7512 -36.5528 -36.5528 -36.5274 -36.5274 -36.4986 -36.4986 -36.4722 -36.4722 -25.0985 -25.0985 -25.0700 -25.0700 -25.0210 -25.0210 -24.9959 -24.9959 -24.9383 -24.9383 -24.9018 -24.9018 -24.8212 -24.8212 -24.7442 -24.7442 -24.1696 -24.1696 -24.1243 -24.1243 -24.1015 -24.1015 -24.0825 -24.0825 -24.0451 -24.0451 -24.0189 -24.0189 -23.9316 -23.9316 -23.9072 -23.9072 -23.8871 -23.8871 -23.8463 -23.8463 -23.8019 -23.8019 -23.7722 -23.7722 -23.7269 -23.7269 -23.6896 -23.6896 -23.6537 -23.6537 -23.6092 -23.6092 -14.1337 -14.1337 -14.0774 -14.0774 -14.0151 -14.0151 -13.9469 -13.9469 -12.1108 -12.1108 -12.0644 -12.0644 -12.0531 -12.0531 -11.9295 -11.9295 -11.9153 -11.9153 -11.8028 -11.8028 -11.7757 -11.7757 -11.7436 -11.7436 12.0817 12.0817 13.8713 13.8713 14.1952 14.1952 14.3382 14.3382 14.4628 14.4628 14.5844 14.5844 14.8052 14.8052 15.0056 15.0056 15.1620 15.1620 15.2888 15.2888 15.6363 15.6363 15.7740 15.7740 15.7978 15.7978 15.9332 15.9332 16.1040 16.1040 16.2704 16.2704 16.4030 16.4030 16.4215 16.4215 16.4249 16.4249 16.4651 16.4651 16.4807 16.4807 16.6843 16.6843 16.7249 16.7249 16.7685 16.7685 16.8800 16.8800 16.9703 16.9703 17.0526 17.0526 17.1586 17.1586 17.3499 17.3499 17.4211 17.4211 17.6000 17.6000 17.8521 17.8521 18.1090 18.1090 18.2747 18.2747 18.4214 18.4214 18.5197 18.5197 18.5774 18.5774 18.5915 18.5915 18.6707 18.6707 18.7499 18.7499 18.7780 18.7780 19.0191 19.0191 19.4773 19.4773 19.5650 19.5650 19.5961 19.5961 19.7327 19.7327 19.7466 19.7466 19.7612 19.7612 20.1157 20.1157 20.1490 20.1490 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 0.3234 0.3234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2024 ( 13927 PWs) bands (ev): -52.9456 -52.9456 -52.9306 -52.9306 -52.8355 -52.8355 -52.8299 -52.8299 -52.8005 -52.8005 -52.7991 -52.7991 -52.7790 -52.7790 -52.7595 -52.7595 -36.5483 -36.5483 -36.5366 -36.5366 -36.4891 -36.4891 -36.4770 -36.4770 -25.0926 -25.0926 -25.0788 -25.0788 -25.0115 -25.0115 -24.9993 -24.9993 -24.9346 -24.9346 -24.9185 -24.9185 -24.7963 -24.7963 -24.7599 -24.7599 -24.1586 -24.1586 -24.1354 -24.1354 -24.0920 -24.0920 -24.0794 -24.0794 -24.0356 -24.0356 -24.0170 -24.0170 -23.9757 -23.9757 -23.9423 -23.9423 -23.8436 -23.8436 -23.8272 -23.8272 -23.8039 -23.8039 -23.7682 -23.7682 -23.7277 -23.7277 -23.6904 -23.6904 -23.6475 -23.6475 -23.6223 -23.6223 -14.1239 -14.1239 -14.0983 -14.0983 -13.9911 -13.9911 -13.9596 -13.9596 -12.1105 -12.1105 -12.0657 -12.0657 -12.0394 -12.0394 -11.9740 -11.9740 -11.8705 -11.8705 -11.8153 -11.8153 -11.7770 -11.7770 -11.7430 -11.7430 12.3693 12.3693 13.1237 13.1237 14.4367 14.4367 14.4618 14.4618 14.5355 14.5355 14.6054 14.6054 14.6783 14.6783 15.0125 15.0125 15.3219 15.3219 15.3751 15.3751 15.5187 15.5187 15.6106 15.6106 15.8969 15.8969 16.0072 16.0072 16.0373 16.0373 16.2118 16.2118 16.2856 16.2856 16.4076 16.4076 16.4467 16.4467 16.5012 16.5012 16.5280 16.5280 16.5531 16.5531 16.7766 16.7766 16.8020 16.8020 16.9896 16.9896 17.0172 17.0172 17.1156 17.1156 17.2023 17.2023 17.3297 17.3297 17.3960 17.3960 17.9020 17.9020 17.9222 17.9222 18.0396 18.0396 18.1550 18.1550 18.3210 18.3210 18.4417 18.4417 18.5280 18.5280 18.5695 18.5695 18.6840 18.6840 18.7337 18.7337 18.8445 18.8445 19.0240 19.0240 19.4232 19.4232 19.4863 19.4863 19.5594 19.5594 19.6888 19.6888 19.7115 19.7115 19.8202 19.8202 19.9368 19.9368 20.2206 20.2206 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 0.9997 0.9997 0.0156 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13932 PWs) bands (ev): -52.9257 -52.9257 -52.9016 -52.9016 -52.8671 -52.8671 -52.8448 -52.8448 -52.8017 -52.8017 -52.7997 -52.7997 -52.7936 -52.7936 -52.7485 -52.7485 -36.5396 -36.5396 -36.5137 -36.5137 -36.5124 -36.5124 -36.4860 -36.4860 -25.0593 -25.0593 -25.0406 -25.0406 -25.0233 -25.0233 -24.9439 -24.9439 -24.9043 -24.9043 -24.8948 -24.8948 -24.8548 -24.8548 -24.7666 -24.7666 -24.1807 -24.1807 -24.1349 -24.1349 -24.0902 -24.0902 -24.0576 -24.0576 -24.0113 -24.0113 -23.9633 -23.9633 -23.9385 -23.9385 -23.9159 -23.9159 -23.8905 -23.8905 -23.8847 -23.8847 -23.8480 -23.8480 -23.7997 -23.7997 -23.7473 -23.7473 -23.7175 -23.7175 -23.6910 -23.6910 -23.6136 -23.6136 -14.1044 -14.1044 -14.0518 -14.0518 -14.0422 -14.0422 -13.9838 -13.9838 -12.1237 -12.1237 -12.0422 -12.0422 -12.0340 -12.0340 -11.9359 -11.9359 -11.9007 -11.9007 -11.8209 -11.8209 -11.7939 -11.7939 -11.7355 -11.7355 13.0331 13.0331 14.0098 14.0098 14.2465 14.2465 14.3252 14.3252 14.6166 14.6166 14.6450 14.6450 14.7456 14.7456 14.9284 14.9284 14.9404 14.9404 15.4993 15.4993 15.8873 15.8873 15.9827 15.9827 16.0140 16.0140 16.0543 16.0543 16.1271 16.1271 16.2538 16.2538 16.3283 16.3283 16.4466 16.4466 16.4902 16.4902 16.5168 16.5168 16.5684 16.5684 16.5801 16.5801 16.6934 16.6934 16.7131 16.7131 16.9068 16.9068 16.9476 16.9476 16.9927 16.9927 17.0889 17.0889 17.1643 17.1643 17.2310 17.2310 17.3407 17.3407 17.5034 17.5034 17.5365 17.5365 17.7296 17.7296 18.3577 18.3577 18.4452 18.4452 18.5403 18.5403 18.6767 18.6767 18.7432 18.7432 18.9783 18.9783 19.0435 19.0435 19.2045 19.2045 19.3372 19.3372 19.3722 19.3722 19.6163 19.6163 19.6958 19.6958 19.7202 19.7202 19.8360 19.8360 19.8554 19.8554 20.0550 20.0550 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2024 ( 13939 PWs) bands (ev): -52.9192 -52.9192 -52.9070 -52.9070 -52.8655 -52.8655 -52.8559 -52.8559 -52.8015 -52.8015 -52.8000 -52.8000 -52.7777 -52.7777 -52.7574 -52.7574 -36.5362 -36.5362 -36.5265 -36.5265 -36.4995 -36.4995 -36.4896 -36.4896 -25.0558 -25.0558 -25.0464 -25.0464 -25.0075 -25.0075 -24.9718 -24.9718 -24.9023 -24.9023 -24.8954 -24.8954 -24.8260 -24.8260 -24.7837 -24.7837 -24.1702 -24.1702 -24.1402 -24.1402 -24.0793 -24.0793 -24.0556 -24.0556 -24.0185 -24.0185 -23.9844 -23.9844 -23.9532 -23.9532 -23.9328 -23.9328 -23.8851 -23.8851 -23.8575 -23.8575 -23.8344 -23.8344 -23.7808 -23.7808 -23.7729 -23.7729 -23.7212 -23.7212 -23.6686 -23.6686 -23.6297 -23.6297 -14.0969 -14.0969 -14.0760 -14.0760 -14.0165 -14.0165 -13.9926 -13.9926 -12.1235 -12.1235 -12.0531 -12.0531 -12.0200 -12.0200 -11.9412 -11.9412 -11.8930 -11.8930 -11.8287 -11.8287 -11.7939 -11.7939 -11.7339 -11.7339 13.2625 13.2625 13.8075 13.8075 14.1456 14.1456 14.3556 14.3556 14.5966 14.5966 14.7050 14.7050 14.7587 14.7587 14.7743 14.7743 15.2319 15.2319 15.5518 15.5518 15.6909 15.6909 15.8588 15.8588 15.9898 15.9898 16.0624 16.0624 16.1694 16.1694 16.2216 16.2216 16.2799 16.2799 16.3172 16.3172 16.4208 16.4208 16.5224 16.5224 16.5503 16.5503 16.6176 16.6176 16.7044 16.7044 16.7148 16.7148 16.8058 16.8058 16.8785 16.8785 16.9136 16.9136 17.0966 17.0966 17.2428 17.2428 17.3350 17.3350 17.3581 17.3581 17.6343 17.6343 17.7967 17.7967 17.9672 17.9672 18.2456 18.2456 18.2760 18.2760 18.4934 18.4934 18.6595 18.6595 18.8113 18.8113 18.8957 18.8957 18.9882 18.9882 19.2299 19.2299 19.4311 19.4311 19.4818 19.4818 19.5840 19.5840 19.6655 19.6655 19.7122 19.7122 19.8596 19.8596 19.9637 19.9637 20.1148 20.1148 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 0.8024 0.8024 0.3029 0.3029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13893 PWs) bands (ev): -52.9004 -52.9004 -52.8881 -52.8881 -52.8881 -52.8881 -52.8542 -52.8542 -52.8020 -52.8020 -52.8020 -52.8020 -52.7922 -52.7922 -52.7482 -52.7482 -36.5261 -36.5261 -36.5261 -36.5261 -36.4999 -36.4999 -36.4999 -36.4999 -25.0315 -25.0315 -25.0311 -25.0311 -25.0310 -25.0310 -24.9143 -24.9143 -24.9052 -24.9052 -24.8825 -24.8825 -24.8778 -24.8778 -24.7786 -24.7786 -24.1902 -24.1902 -24.1341 -24.1341 -24.1015 -24.1015 -24.0367 -24.0367 -24.0068 -24.0068 -23.9390 -23.9390 -23.9255 -23.9255 -23.9073 -23.9073 -23.8956 -23.8956 -23.8778 -23.8778 -23.8770 -23.8770 -23.8007 -23.8007 -23.7909 -23.7909 -23.7084 -23.7084 -23.7067 -23.7067 -23.6225 -23.6225 -14.0804 -14.0804 -14.0715 -14.0715 -14.0226 -14.0226 -14.0109 -14.0109 -12.1330 -12.1330 -12.0410 -12.0410 -12.0148 -12.0148 -11.9220 -11.9220 -11.9069 -11.9069 -11.8407 -11.8407 -11.7971 -11.7971 -11.7280 -11.7280 13.7259 13.7259 14.0032 14.0032 14.0222 14.0222 14.5810 14.5810 14.6684 14.6684 14.6718 14.6718 14.7055 14.7055 14.7073 14.7073 14.7097 14.7097 15.3427 15.3427 15.9522 15.9522 15.9523 15.9523 16.1445 16.1445 16.1483 16.1483 16.1507 16.1507 16.3670 16.3670 16.3738 16.3738 16.4386 16.4386 16.5253 16.5253 16.5948 16.5948 16.6145 16.6145 16.7187 16.7187 16.8094 16.8094 16.9162 16.9162 16.9349 16.9349 16.9611 16.9611 16.9791 16.9791 16.9806 16.9806 17.0888 17.0888 17.1009 17.1009 17.2004 17.2004 17.2214 17.2214 17.2488 17.2488 17.8322 17.8322 18.2401 18.2401 18.2758 18.2758 18.3900 18.3900 18.4451 18.4451 18.4669 18.4669 18.9415 18.9415 19.4116 19.4116 19.4152 19.4152 19.4671 19.4671 19.6709 19.6709 19.6736 19.6736 19.8265 19.8265 19.8367 19.8367 19.9433 19.9433 19.9825 19.9825 20.1620 20.1620 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 0.8581 0.8581 0.3059 0.3059 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 k = 0.3333 0.5774 0.2024 ( 13926 PWs) bands (ev): -52.8949 -52.8949 -52.8901 -52.8901 -52.8901 -52.8901 -52.8729 -52.8729 -52.8004 -52.8004 -52.8004 -52.8004 -52.7767 -52.7767 -52.7565 -52.7565 -36.5262 -36.5262 -36.5262 -36.5262 -36.4998 -36.4998 -36.4998 -36.4998 -25.0370 -25.0370 -25.0307 -25.0307 -25.0099 -25.0099 -24.9676 -24.9676 -24.8831 -24.8831 -24.8803 -24.8803 -24.8481 -24.8481 -24.7972 -24.7972 -24.1803 -24.1803 -24.1402 -24.1402 -24.0828 -24.0828 -24.0369 -24.0369 -24.0336 -24.0336 -23.9683 -23.9683 -23.9273 -23.9273 -23.8902 -23.8902 -23.8827 -23.8827 -23.8812 -23.8812 -23.8639 -23.8639 -23.8157 -23.8157 -23.7774 -23.7774 -23.7217 -23.7217 -23.6810 -23.6810 -23.6393 -23.6393 -14.0802 -14.0802 -14.0707 -14.0707 -14.0226 -14.0226 -14.0116 -14.0116 -12.1346 -12.1346 -12.0396 -12.0396 -12.0139 -12.0139 -11.9172 -11.9172 -11.9071 -11.9071 -11.8418 -11.8418 -11.8054 -11.8054 -11.7245 -11.7245 13.8419 13.8419 14.1559 14.1559 14.1901 14.1901 14.2088 14.2088 14.5388 14.5388 14.5503 14.5503 14.7009 14.7009 14.7016 14.7016 15.2414 15.2414 15.4344 15.4344 15.7809 15.7809 15.7836 15.7836 15.9859 15.9859 16.0457 16.0457 16.2653 16.2653 16.2712 16.2712 16.3816 16.3816 16.3867 16.3867 16.4887 16.4887 16.5152 16.5152 16.5185 16.5185 16.5251 16.5251 16.7116 16.7116 16.7173 16.7173 16.7887 16.7887 16.7903 16.7903 17.0088 17.0088 17.0726 17.0726 17.0748 17.0748 17.1890 17.1890 17.3649 17.3649 17.6197 17.6197 17.6427 17.6427 17.9120 17.9120 18.2118 18.2118 18.2500 18.2500 18.2611 18.2611 18.5902 18.5902 18.7865 18.7865 18.8335 18.8335 19.2350 19.2350 19.2424 19.2424 19.5454 19.5454 19.5522 19.5522 19.6775 19.6775 19.8205 19.8205 19.8242 19.8242 19.8669 19.8669 20.1795 20.1795 20.1997 20.1997 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 0.9798 0.9798 0.7460 0.7460 0.5636 0.5636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.2646 ev ! total energy = -1842.57766403 Ry Harris-Foulkes estimate = -1842.57766404 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -598.97160999 Ry hartree contribution = 384.25417863 Ry xc contribution = -232.15980492 Ry ewald contribution = -1395.69954008 Ry smearing contrib. (-TS) = -0.00088767 Ry convergence has been achieved in 28 iterations Writing output data file NbCr2.save init_run : 10.60s CPU 6.69s WALL ( 1 calls) electrons : 655.06s CPU 447.33s WALL ( 1 calls) Called by init_run: wfcinit : 9.51s CPU 6.08s WALL ( 1 calls) potinit : 0.14s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 514.44s CPU 374.04s WALL ( 28 calls) sum_band : 124.75s CPU 64.80s WALL ( 28 calls) v_of_rho : 0.40s CPU 0.20s WALL ( 29 calls) v_h : 0.05s CPU 0.02s WALL ( 29 calls) v_xc : 0.35s CPU 0.19s WALL ( 29 calls) newd : 15.30s CPU 8.10s WALL ( 29 calls) mix_rho : 0.27s CPU 0.15s WALL ( 28 calls) Called by c_bands: init_us_2 : 1.24s CPU 0.68s WALL ( 798 calls) cegterg : 495.19s CPU 364.07s WALL ( 392 calls) Called by sum_band: sum_band:bec : 7.12s CPU 3.60s WALL ( 392 calls) addusdens : 1.41s CPU 0.94s WALL ( 28 calls) Called by *egterg: h_psi : 350.12s CPU 226.59s WALL ( 1509 calls) s_psi : 18.24s CPU 14.98s WALL ( 1509 calls) g_psi : 0.18s CPU 0.26s WALL ( 1103 calls) cdiaghg : 85.14s CPU 83.57s WALL ( 1495 calls) cegterg:over : 15.08s CPU 14.94s WALL ( 1103 calls) cegterg:upda : 12.00s CPU 11.13s WALL ( 1103 calls) cegterg:last : 5.32s CPU 5.29s WALL ( 402 calls) cdiaghg:chol : 4.18s CPU 4.23s WALL ( 1495 calls) cdiaghg:inve : 3.24s CPU 3.27s WALL ( 1495 calls) cdiaghg:para : 6.79s CPU 6.75s WALL ( 2990 calls) Called by h_psi: h_psi:vloc : 291.68s CPU 182.31s WALL ( 1509 calls) h_psi:vnl : 57.50s CPU 43.61s WALL ( 1509 calls) add_vuspsi : 30.52s CPU 23.30s WALL ( 1509 calls) General routines calbec : 46.68s CPU 30.35s WALL ( 1901 calls) fft : 0.82s CPU 0.44s WALL ( 547 calls) fftw : 371.54s CPU 222.08s WALL ( 883604 calls) Parallel routines fft_scatter : 189.76s CPU 124.66s WALL ( 884151 calls) PWSCF : 11m14.54s CPU 7m44.99s WALL This run was terminated on: 22: 0:27 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=