Program PWSCF v.5.4.0 starts on 22Mar2017 at 1:54:27 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 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 1522 1522 219 Max 27 27 8 1535 1535 230 Sum 1915 1915 517 110001 110001 15969 bravais-lattice index = 14 lattice parameter (alat) = 9.3201 a.u. unit-cell volume = 1137.9800 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 160.00 number of Kohn-Sham states= 192 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)= 9.320129 celldm(2)= 1.000000 celldm(3)= 1.623074 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 1.623074 ) 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 0.616115 ) 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 Cr 14.00 51.99610 Cr( 1.00) Ti 12.00 47.86700 Ti( 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 ) ( -0.8115369 ) 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 ) ( 0.8115369 ) 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 ) ( -0.8115369 ) 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 ) ( -0.8115369 ) 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 ) ( 0.8115369 ) 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 ) ( 0.8115369 ) 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 ) ( 0.8115369 ) 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 ) ( -0.8115369 ) 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 ) ( 0.8115369 ) 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 ) ( 0.8115369 ) 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 ) ( -0.8115369 ) 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 ) ( -0.8115369 ) 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 0.2053716), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2053716), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2053716), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2053716), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2053716), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2053716), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2053716), 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: 110001 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.15 Mb ( 394, 192) NL pseudopotentials 1.23 Mb ( 197, 408) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1529) G-vector shells 0.01 Mb ( 764) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.62 Mb ( 394, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 2.39 Mb ( 408, 2, 192) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 159.54092, renormalised to 160.00000 Starting wfc are 160 randomized atomic wfcs + 32 random wfc total cpu time spent up to now is 7.2 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 = 7.8 total cpu time spent up to now is 50.8 secs total energy = -1819.04745548 Ry Harris-Foulkes estimate = -1835.31534337 Ry estimated scf accuracy < 19.61572689 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 94.8 secs total energy = -1822.17785379 Ry Harris-Foulkes estimate = -1864.10778842 Ry estimated scf accuracy < 126.97620009 Ry iteration # 3 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 117.1 secs total energy = -1832.82656506 Ry Harris-Foulkes estimate = -1832.29605191 Ry estimated scf accuracy < 9.64056038 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-03, avg # of iterations = 1.2 total cpu time spent up to now is 131.6 secs total energy = -1832.87464578 Ry Harris-Foulkes estimate = -1832.94991256 Ry estimated scf accuracy < 11.01330299 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-03, avg # of iterations = 1.0 total cpu time spent up to now is 147.9 secs total energy = -1828.66079140 Ry Harris-Foulkes estimate = -1832.92546099 Ry estimated scf accuracy < 10.84175813 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-03, avg # of iterations = 5.4 total cpu time spent up to now is 182.2 secs total energy = -1831.11035360 Ry Harris-Foulkes estimate = -1836.04104981 Ry estimated scf accuracy < 87.10162291 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-03, avg # of iterations = 1.6 total cpu time spent up to now is 199.6 secs total energy = -1831.88970115 Ry Harris-Foulkes estimate = -1832.49090012 Ry estimated scf accuracy < 15.83271649 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-03, avg # of iterations = 1.0 total cpu time spent up to now is 215.1 secs total energy = -1832.14945258 Ry Harris-Foulkes estimate = -1832.02394374 Ry estimated scf accuracy < 7.60717319 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-03, avg # of iterations = 1.0 total cpu time spent up to now is 230.1 secs total energy = -1831.11774241 Ry Harris-Foulkes estimate = -1832.18986577 Ry estimated scf accuracy < 9.62863168 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-03, avg # of iterations = 3.9 total cpu time spent up to now is 250.0 secs total energy = -1831.77155071 Ry Harris-Foulkes estimate = -1831.76808992 Ry estimated scf accuracy < 0.01966374 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.23E-05, avg # of iterations = 13.9 total cpu time spent up to now is 300.4 secs total energy = -1831.93860511 Ry Harris-Foulkes estimate = -1831.92775486 Ry estimated scf accuracy < 0.19761203 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.4 total cpu time spent up to now is 336.0 secs total energy = -1831.88989940 Ry Harris-Foulkes estimate = -1831.96519887 Ry estimated scf accuracy < 0.85686781 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.7 total cpu time spent up to now is 373.3 secs total energy = -1831.90282919 Ry Harris-Foulkes estimate = -1831.91301681 Ry estimated scf accuracy < 0.13137002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 3.7 total cpu time spent up to now is 392.6 secs total energy = -1831.90040348 Ry Harris-Foulkes estimate = -1831.90482232 Ry estimated scf accuracy < 0.04349452 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 4.2 total cpu time spent up to now is 412.7 secs total energy = -1831.90261829 Ry Harris-Foulkes estimate = -1831.90258544 Ry estimated scf accuracy < 0.00431605 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 7.7 total cpu time spent up to now is 447.4 secs total energy = -1831.90261454 Ry Harris-Foulkes estimate = -1831.90328625 Ry estimated scf accuracy < 0.00486318 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 2.9 total cpu time spent up to now is 465.4 secs total energy = -1831.90282075 Ry Harris-Foulkes estimate = -1831.90286702 Ry estimated scf accuracy < 0.00074444 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-07, avg # of iterations = 4.9 total cpu time spent up to now is 489.7 secs total energy = -1831.90284699 Ry Harris-Foulkes estimate = -1831.90289661 Ry estimated scf accuracy < 0.00019402 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 5.4 total cpu time spent up to now is 516.2 secs total energy = -1831.90289237 Ry Harris-Foulkes estimate = -1831.90291193 Ry estimated scf accuracy < 0.00019938 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 1.0 total cpu time spent up to now is 531.6 secs total energy = -1831.90289184 Ry Harris-Foulkes estimate = -1831.90289840 Ry estimated scf accuracy < 0.00004664 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-08, avg # of iterations = 4.1 total cpu time spent up to now is 553.6 secs total energy = -1831.90289752 Ry Harris-Foulkes estimate = -1831.90289852 Ry estimated scf accuracy < 0.00001009 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-09, avg # of iterations = 4.2 total cpu time spent up to now is 573.8 secs total energy = -1831.90289804 Ry Harris-Foulkes estimate = -1831.90289832 Ry estimated scf accuracy < 0.00000208 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 4.5 total cpu time spent up to now is 596.6 secs total energy = -1831.90289838 Ry Harris-Foulkes estimate = -1831.90289843 Ry estimated scf accuracy < 0.00000046 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-10, avg # of iterations = 3.2 total cpu time spent up to now is 615.7 secs total energy = -1831.90289840 Ry Harris-Foulkes estimate = -1831.90289841 Ry estimated scf accuracy < 0.00000005 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 5.6 total cpu time spent up to now is 645.5 secs total energy = -1831.90289842 Ry Harris-Foulkes estimate = -1831.90289842 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-11, avg # of iterations = 1.1 total cpu time spent up to now is 661.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13813 PWs) bands (ev): -55.0785 -55.0785 -55.0311 -55.0311 -54.9145 -54.9145 -54.8863 -54.8863 -54.8863 -54.8863 -54.8827 -54.8827 -54.8827 -54.8827 -54.8680 -54.8680 -40.6772 -40.6772 -40.6641 -40.6641 -40.6391 -40.6391 -40.6254 -40.6254 -27.2770 -27.2770 -27.2013 -27.2013 -27.1331 -27.1331 -27.1145 -27.1145 -27.0991 -27.0991 -27.0268 -27.0268 -26.8839 -26.8839 -26.8119 -26.8119 -26.2400 -26.2400 -26.2128 -26.2128 -26.2082 -26.2082 -26.2035 -26.2035 -26.1922 -26.1922 -26.1276 -26.1276 -26.0512 -26.0512 -26.0008 -26.0008 -25.9884 -25.9884 -25.8899 -25.8899 -25.8546 -25.8546 -25.8274 -25.8274 -25.7969 -25.7969 -25.6968 -25.6968 -25.6946 -25.6946 -25.6739 -25.6739 -17.3861 -17.3861 -17.3554 -17.3554 -17.3026 -17.3026 -17.2581 -17.2581 -16.7411 -16.7411 -16.7366 -16.7366 -16.7260 -16.7260 -16.6812 -16.6812 -16.6534 -16.6534 -16.6034 -16.6034 -16.5917 -16.5917 -16.5797 -16.5797 9.2559 9.2559 11.3071 11.3071 11.8772 11.8772 12.1098 12.1098 12.6568 12.6568 12.7255 12.7255 13.1122 13.1122 13.1174 13.1174 13.4058 13.4058 13.4193 13.4193 13.5475 13.5475 13.5953 13.5953 13.6345 13.6345 13.6350 13.6350 14.2466 14.2466 14.2556 14.2556 14.3832 14.3832 14.3878 14.3878 14.6630 14.6630 14.8382 14.8382 14.8394 14.8394 14.8588 14.8588 14.8599 14.8599 15.3645 15.3645 15.3658 15.3658 15.7004 15.7004 15.7054 15.7054 15.7547 15.7547 15.8467 15.8467 15.8474 15.8474 16.4179 16.4179 16.6549 16.6549 16.6855 16.6855 16.6917 16.6917 16.7249 16.7249 16.7743 16.7743 16.7972 16.7972 16.9344 16.9344 16.9476 16.9476 17.1084 17.1084 17.1154 17.1154 17.1203 17.1203 17.1243 17.1243 17.1785 17.1785 17.2606 17.2606 17.4703 17.4703 17.5154 17.5154 17.5286 17.5286 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 0.9993 0.9993 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2054 ( 13705 PWs) bands (ev): -55.0654 -55.0654 -55.0426 -55.0426 -54.8966 -54.8966 -54.8823 -54.8823 -54.8823 -54.8823 -54.8818 -54.8818 -54.8818 -54.8818 -54.8750 -54.8750 -40.6747 -40.6747 -40.6684 -40.6684 -40.6346 -40.6346 -40.6281 -40.6281 -27.2637 -27.2637 -27.2298 -27.2298 -27.1103 -27.1103 -27.1025 -27.1025 -27.0982 -27.0982 -27.0499 -27.0499 -26.8625 -26.8625 -26.8274 -26.8274 -26.2303 -26.2303 -26.2124 -26.2124 -26.1999 -26.1999 -26.1920 -26.1920 -26.1867 -26.1867 -26.1189 -26.1189 -26.1102 -26.1102 -26.0531 -26.0531 -25.9204 -25.9204 -25.8609 -25.8609 -25.8531 -25.8531 -25.8529 -25.8529 -25.7729 -25.7729 -25.7200 -25.7200 -25.6884 -25.6884 -25.6781 -25.6781 -17.3805 -17.3805 -17.3662 -17.3662 -17.2883 -17.2883 -17.2671 -17.2671 -16.7341 -16.7341 -16.7304 -16.7304 -16.7288 -16.7288 -16.7040 -16.7040 -16.6331 -16.6331 -16.6116 -16.6116 -16.5886 -16.5886 -16.5826 -16.5826 9.5611 9.5611 10.4025 10.4025 12.1174 12.1174 12.1667 12.1667 12.8003 12.8003 13.1794 13.1794 13.1863 13.1863 13.1979 13.1979 13.2525 13.2525 13.3206 13.3206 13.3308 13.3308 13.6971 13.6971 13.7697 13.7697 13.7697 13.7697 14.0564 14.0564 14.0609 14.0609 14.4346 14.4346 14.4376 14.4376 14.6076 14.6076 14.6090 14.6090 14.9791 14.9791 15.1564 15.1564 15.1595 15.1595 15.4494 15.4494 15.4502 15.4502 15.6343 15.6343 15.6366 15.6366 15.6811 15.6811 15.7868 15.7868 15.7946 15.7946 16.1798 16.1798 16.4045 16.4045 16.7103 16.7103 16.7427 16.7427 16.7777 16.7777 16.7933 16.7933 16.9318 16.9318 16.9353 16.9353 17.0348 17.0348 17.0431 17.0431 17.0847 17.0847 17.1311 17.1311 17.1493 17.1493 17.2065 17.2065 17.2437 17.2437 17.4693 17.4693 17.4809 17.4809 17.9860 17.9860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13769 PWs) bands (ev): -55.0683 -55.0683 -55.0211 -55.0211 -54.9140 -54.9140 -54.9029 -54.9029 -54.8922 -54.8922 -54.8849 -54.8849 -54.8822 -54.8822 -54.8565 -54.8565 -40.6751 -40.6751 -40.6618 -40.6618 -40.6414 -40.6414 -40.6277 -40.6277 -27.2490 -27.2490 -27.1847 -27.1847 -27.1323 -27.1323 -27.1032 -27.1032 -27.0790 -27.0790 -27.0277 -27.0277 -26.8912 -26.8912 -26.8154 -26.8154 -26.2543 -26.2543 -26.2118 -26.2118 -26.1964 -26.1964 -26.1852 -26.1852 -26.1819 -26.1819 -26.1300 -26.1300 -26.0410 -26.0410 -26.0039 -26.0039 -25.9890 -25.9890 -25.9063 -25.9063 -25.8714 -25.8714 -25.8260 -25.8260 -25.8076 -25.8076 -25.7267 -25.7267 -25.7083 -25.7083 -25.6888 -25.6888 -17.3811 -17.3811 -17.3511 -17.3511 -17.3079 -17.3079 -17.2658 -17.2658 -16.7417 -16.7417 -16.7322 -16.7322 -16.7245 -16.7245 -16.6735 -16.6735 -16.6566 -16.6566 -16.6043 -16.6043 -16.5945 -16.5945 -16.5827 -16.5827 9.5258 9.5258 11.5256 11.5256 12.0454 12.0454 12.2580 12.2580 12.7153 12.7153 12.7853 12.7853 13.0912 13.0912 13.1860 13.1860 13.2937 13.2937 13.4134 13.4134 13.5888 13.5888 13.7065 13.7065 13.7300 13.7300 13.7984 13.7984 14.1966 14.1966 14.3206 14.3206 14.4002 14.4002 14.5082 14.5082 14.7459 14.7459 14.7817 14.7817 14.8386 14.8386 14.8648 14.8648 14.9087 14.9087 15.1786 15.1786 15.2847 15.2847 15.4338 15.4338 15.4546 15.4546 15.6742 15.6742 15.6964 15.6964 15.7383 15.7383 16.1718 16.1718 16.2198 16.2198 16.5423 16.5423 16.5887 16.5887 16.6827 16.6827 16.7586 16.7586 16.7989 16.7989 16.8529 16.8529 16.8876 16.8876 16.9338 16.9338 16.9891 16.9891 17.0691 17.0691 17.3175 17.3175 17.4513 17.4513 17.5627 17.5627 17.5953 17.5953 17.6267 17.6267 17.8502 17.8502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2054 ( 13747 PWs) bands (ev): -55.0583 -55.0583 -55.0344 -55.0344 -54.9062 -54.9062 -54.9024 -54.9024 -54.8842 -54.8842 -54.8841 -54.8841 -54.8832 -54.8832 -54.8649 -54.8649 -40.6726 -40.6726 -40.6664 -40.6664 -40.6368 -40.6368 -40.6303 -40.6303 -27.2379 -27.2379 -27.2091 -27.2091 -27.1091 -27.1091 -27.1009 -27.1009 -27.0764 -27.0764 -27.0484 -27.0484 -26.8688 -26.8688 -26.8321 -26.8321 -26.2403 -26.2403 -26.2142 -26.2142 -26.1926 -26.1926 -26.1805 -26.1805 -26.1690 -26.1690 -26.1257 -26.1257 -26.0975 -26.0975 -26.0572 -26.0572 -25.9227 -25.9227 -25.8797 -25.8797 -25.8695 -25.8695 -25.8456 -25.8456 -25.7865 -25.7865 -25.7384 -25.7384 -25.7095 -25.7095 -25.6970 -25.6970 -17.3758 -17.3758 -17.3620 -17.3620 -17.2939 -17.2939 -17.2741 -17.2741 -16.7381 -16.7381 -16.7317 -16.7317 -16.7196 -16.7196 -16.6966 -16.6966 -16.6349 -16.6349 -16.6133 -16.6133 -16.5909 -16.5909 -16.5851 -16.5851 9.8223 9.8223 10.6402 10.6402 12.2628 12.2628 12.3143 12.3143 12.8526 12.8526 13.0550 13.0550 13.1631 13.1631 13.2680 13.2680 13.3525 13.3525 13.3886 13.3886 13.4576 13.4576 13.6492 13.6492 13.8281 13.8281 13.8518 13.8518 14.0581 14.0581 14.1494 14.1494 14.4209 14.4209 14.5096 14.5096 14.5730 14.5730 14.6561 14.6561 14.9307 14.9307 15.1606 15.1606 15.1818 15.1818 15.3687 15.3687 15.3732 15.3732 15.4224 15.4224 15.4811 15.4811 15.5611 15.5611 15.6194 15.6194 15.6868 15.6868 16.1297 16.1297 16.2700 16.2700 16.4145 16.4145 16.6090 16.6090 16.6673 16.6673 16.7208 16.7208 16.7614 16.7614 16.8029 16.8029 16.8568 16.8568 16.9175 16.9175 17.0461 17.0461 17.2025 17.2025 17.2833 17.2833 17.3246 17.3246 17.4465 17.4465 17.5631 17.5631 17.6012 17.6012 17.6494 17.6494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13767 PWs) bands (ev): -55.0480 -55.0480 -54.9994 -54.9994 -54.9310 -54.9310 -54.9142 -54.9142 -54.9135 -54.9135 -54.8859 -54.8859 -54.8826 -54.8826 -54.8493 -54.8493 -40.6695 -40.6695 -40.6560 -40.6560 -40.6474 -40.6474 -40.6336 -40.6336 -27.1933 -27.1933 -27.1620 -27.1620 -27.1250 -27.1250 -27.0679 -27.0679 -27.0307 -27.0307 -27.0247 -27.0247 -26.9175 -26.9175 -26.8303 -26.8303 -26.2730 -26.2730 -26.2115 -26.2115 -26.1994 -26.1994 -26.1731 -26.1731 -26.1223 -26.1223 -26.0928 -26.0928 -26.0346 -26.0346 -26.0099 -26.0099 -25.9908 -25.9908 -25.9464 -25.9464 -25.9129 -25.9129 -25.8631 -25.8631 -25.8113 -25.8113 -25.7808 -25.7808 -25.7652 -25.7652 -25.6913 -25.6913 -17.3687 -17.3687 -17.3396 -17.3396 -17.3210 -17.3210 -17.2843 -17.2843 -16.7463 -16.7463 -16.7239 -16.7239 -16.7145 -16.7145 -16.6671 -16.6671 -16.6552 -16.6552 -16.6107 -16.6107 -16.6001 -16.6001 -16.5859 -16.5859 10.2822 10.2822 12.0326 12.0326 12.4263 12.4263 12.4785 12.4785 12.7795 12.7795 12.7878 12.7878 12.9268 12.9268 13.2039 13.2039 13.3579 13.3579 13.4103 13.4103 13.8922 13.8922 13.9681 13.9681 14.0143 14.0143 14.0221 14.0221 14.1125 14.1125 14.3760 14.3760 14.4728 14.4728 14.6310 14.6310 14.8166 14.8166 14.8451 14.8451 14.8651 14.8651 14.8797 14.8797 14.8984 14.8984 14.9864 14.9864 15.0108 15.0108 15.1105 15.1105 15.1177 15.1177 15.2960 15.2960 15.3198 15.3198 15.4332 15.4332 15.6147 15.6147 15.7394 15.7394 15.9932 15.9932 16.1519 16.1519 16.5099 16.5099 16.7618 16.7618 16.8215 16.8215 16.9233 16.9233 16.9589 16.9589 17.0407 17.0407 17.0763 17.0763 17.1757 17.1757 17.3168 17.3168 17.4266 17.4266 17.5300 17.5300 17.6047 17.6047 17.6812 17.6812 17.9088 17.9088 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 0.0283 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2054 ( 13767 PWs) bands (ev): -55.0372 -55.0372 -55.0133 -55.0133 -54.9297 -54.9297 -54.9267 -54.9267 -54.8870 -54.8870 -54.8853 -54.8853 -54.8848 -54.8848 -54.8603 -54.8603 -40.6673 -40.6673 -40.6614 -40.6614 -40.6419 -40.6419 -40.6358 -40.6358 -27.1869 -27.1869 -27.1718 -27.1718 -27.1099 -27.1099 -27.0810 -27.0810 -27.0353 -27.0353 -27.0283 -27.0283 -26.8908 -26.8908 -26.8488 -26.8488 -26.2554 -26.2554 -26.2207 -26.2207 -26.1891 -26.1891 -26.1648 -26.1648 -26.1199 -26.1199 -26.0947 -26.0947 -26.0846 -26.0846 -26.0610 -26.0610 -25.9402 -25.9402 -25.9184 -25.9184 -25.9010 -25.9010 -25.8560 -25.8560 -25.8256 -25.8256 -25.7933 -25.7933 -25.7442 -25.7442 -25.7079 -25.7079 -17.3640 -17.3640 -17.3516 -17.3516 -17.3070 -17.3070 -17.2908 -17.2908 -16.7427 -16.7427 -16.7327 -16.7327 -16.7031 -16.7031 -16.6830 -16.6830 -16.6394 -16.6394 -16.6203 -16.6203 -16.5947 -16.5947 -16.5881 -16.5881 10.5511 10.5511 11.2828 11.2828 12.3962 12.3962 12.5401 12.5401 12.9774 12.9774 13.0099 13.0099 13.0260 13.0260 13.1292 13.1292 13.4748 13.4748 13.5295 13.5295 13.7424 13.7424 13.7495 13.7495 14.0941 14.0941 14.1152 14.1152 14.2102 14.2102 14.3176 14.3176 14.3458 14.3458 14.5372 14.5372 14.6978 14.6978 14.7162 14.7162 14.7844 14.7844 14.9603 14.9603 14.9741 14.9741 15.0730 15.0730 15.0763 15.0763 15.1583 15.1583 15.2500 15.2500 15.3401 15.3401 15.4114 15.4114 15.5097 15.5097 15.7176 15.7176 15.8502 15.8502 15.9935 15.9935 16.2820 16.2820 16.4788 16.4788 16.5845 16.5845 16.6783 16.6783 16.7456 16.7456 16.8175 16.8175 16.8926 16.8926 17.0873 17.0873 17.2982 17.2982 17.3087 17.3087 17.4942 17.4942 17.4970 17.4970 17.6361 17.6361 17.8016 17.8016 17.8185 17.8185 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 0.9991 0.9991 0.0277 0.0277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13744 PWs) bands (ev): -55.0333 -55.0333 -54.9785 -54.9785 -54.9462 -54.9462 -54.9320 -54.9320 -54.9134 -54.9134 -54.8867 -54.8867 -54.8837 -54.8837 -54.8463 -54.8463 -40.6649 -40.6649 -40.6521 -40.6521 -40.6513 -40.6513 -40.6383 -40.6383 -27.1708 -27.1708 -27.1528 -27.1528 -27.1186 -27.1186 -27.0369 -27.0369 -27.0132 -27.0132 -27.0015 -27.0015 -26.9417 -26.9417 -26.8466 -26.8466 -26.2819 -26.2819 -26.2113 -26.2113 -26.2037 -26.2037 -26.1677 -26.1677 -26.0584 -26.0584 -26.0523 -26.0523 -26.0400 -26.0400 -26.0066 -26.0066 -25.9969 -25.9969 -25.9752 -25.9752 -25.9682 -25.9682 -25.8974 -25.8974 -25.8147 -25.8147 -25.7947 -25.7947 -25.7943 -25.7943 -25.6914 -25.6914 -17.3589 -17.3589 -17.3329 -17.3329 -17.3278 -17.3278 -17.2980 -17.2980 -16.7486 -16.7486 -16.7205 -16.7205 -16.7067 -16.7067 -16.6715 -16.6715 -16.6479 -16.6479 -16.6105 -16.6105 -16.6090 -16.6090 -16.5857 -16.5857 11.1898 11.1898 11.5700 11.5700 12.6185 12.6185 12.6495 12.6495 12.7444 12.7444 12.8571 12.8571 13.0916 13.0916 13.1013 13.1013 13.4632 13.4632 13.5027 13.5027 14.0231 14.0231 14.0370 14.0370 14.0595 14.0595 14.3076 14.3076 14.3853 14.3853 14.4345 14.4345 14.5394 14.5394 14.5619 14.5619 14.5761 14.5761 14.9215 14.9215 14.9263 14.9263 14.9447 14.9447 14.9583 14.9583 14.9965 14.9965 15.0107 15.0107 15.0241 15.0241 15.0530 15.0530 15.0601 15.0601 15.1649 15.1649 15.1783 15.1783 15.1903 15.1903 15.2220 15.2220 15.4796 15.4796 15.8149 15.8149 16.7062 16.7062 16.8215 16.8215 16.9861 16.9861 16.9975 16.9975 17.0488 17.0488 17.1043 17.1043 17.1641 17.1641 17.3052 17.3052 17.3577 17.3577 17.3680 17.3680 17.3773 17.3773 17.3866 17.3866 17.4940 17.4940 17.5038 17.5038 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2054 ( 13778 PWs) bands (ev): -55.0234 -55.0234 -54.9955 -54.9955 -54.9468 -54.9468 -54.9427 -54.9427 -54.8883 -54.8883 -54.8872 -54.8872 -54.8846 -54.8846 -54.8589 -54.8589 -40.6632 -40.6632 -40.6584 -40.6584 -40.6449 -40.6449 -40.6401 -40.6401 -27.1651 -27.1651 -27.1552 -27.1552 -27.1093 -27.1093 -27.0740 -27.0740 -27.0066 -27.0066 -26.9947 -26.9947 -26.9136 -26.9136 -26.8668 -26.8668 -26.2626 -26.2626 -26.2250 -26.2250 -26.1887 -26.1887 -26.1605 -26.1605 -26.1029 -26.1029 -26.0828 -26.0828 -26.0279 -26.0279 -26.0198 -26.0198 -25.9950 -25.9950 -25.9787 -25.9787 -25.9125 -25.9125 -25.8724 -25.8724 -25.8472 -25.8472 -25.8154 -25.8154 -25.7540 -25.7540 -25.7100 -25.7100 -17.3551 -17.3551 -17.3449 -17.3449 -17.3147 -17.3147 -17.3026 -17.3026 -16.7446 -16.7446 -16.7327 -16.7327 -16.6935 -16.6935 -16.6767 -16.6767 -16.6422 -16.6422 -16.6256 -16.6256 -16.5969 -16.5969 -16.5884 -16.5884 11.4041 11.4041 11.7175 11.7175 12.0559 12.0559 12.2750 12.2750 12.8152 12.8152 12.9650 12.9650 13.2377 13.2377 13.2609 13.2609 13.5473 13.5473 13.5988 13.5988 13.8147 13.8147 13.9054 13.9054 14.2043 14.2043 14.3602 14.3602 14.3911 14.3911 14.3967 14.3967 14.4372 14.4372 14.4819 14.4819 14.6692 14.6692 14.7096 14.7096 14.8851 14.8851 14.9238 14.9238 14.9479 14.9479 15.0056 15.0056 15.0141 15.0141 15.0257 15.0257 15.0804 15.0804 15.1463 15.1463 15.1692 15.1692 15.2031 15.2031 15.2758 15.2758 15.2831 15.2831 15.8953 15.8953 16.1104 16.1104 16.5152 16.5152 16.5632 16.5632 16.8271 16.8271 16.8534 16.8534 16.9864 16.9864 17.0340 17.0340 17.1893 17.1893 17.2284 17.2284 17.3238 17.3238 17.3541 17.3541 17.3774 17.3774 17.6263 17.6263 17.6295 17.6295 17.7000 17.7000 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 0.9749 0.9749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13741 PWs) bands (ev): -55.0528 -55.0528 -55.0040 -55.0040 -54.9235 -54.9235 -54.9133 -54.9133 -54.9071 -54.9071 -54.8851 -54.8851 -54.8817 -54.8817 -54.8500 -54.8500 -40.6711 -40.6711 -40.6577 -40.6577 -40.6456 -40.6456 -40.6319 -40.6319 -27.2052 -27.2052 -27.1672 -27.1672 -27.1262 -27.1262 -27.0798 -27.0798 -27.0436 -27.0436 -27.0290 -27.0290 -26.9085 -26.9085 -26.8248 -26.8248 -26.2696 -26.2696 -26.2169 -26.2169 -26.1968 -26.1968 -26.1613 -26.1613 -26.1492 -26.1492 -26.1094 -26.1094 -26.0325 -26.0325 -26.0099 -26.0099 -25.9898 -25.9898 -25.9390 -25.9390 -25.8866 -25.8866 -25.8518 -25.8518 -25.8101 -25.8101 -25.7775 -25.7775 -25.7404 -25.7404 -25.6970 -25.6970 -17.3723 -17.3723 -17.3432 -17.3432 -17.3172 -17.3172 -17.2790 -17.2790 -16.7466 -16.7466 -16.7238 -16.7238 -16.7180 -16.7180 -16.6665 -16.6665 -16.6572 -16.6572 -16.6111 -16.6111 -16.5974 -16.5974 -16.5847 -16.5847 10.0404 10.0404 11.9143 11.9143 12.3435 12.3435 12.4837 12.4837 12.7972 12.7972 12.8139 12.8139 12.9719 12.9719 13.1896 13.1896 13.2090 13.2090 13.4079 13.4079 13.8263 13.8263 13.8822 13.8822 13.9095 13.9095 14.0114 14.0114 14.1116 14.1116 14.3713 14.3713 14.3968 14.3968 14.6432 14.6432 14.6828 14.6828 14.8715 14.8715 14.8809 14.8809 14.9086 14.9086 14.9936 14.9936 15.0594 15.0594 15.0855 15.0855 15.1153 15.1153 15.1824 15.1824 15.3621 15.3621 15.4485 15.4485 15.4961 15.4961 15.7966 15.7966 15.9371 15.9371 16.2148 16.2148 16.2303 16.2303 16.5753 16.5753 16.6905 16.6905 16.7362 16.7362 16.8095 16.8095 16.8868 16.8868 16.9573 16.9573 16.9743 16.9743 17.1327 17.1327 17.4738 17.4738 17.5868 17.5868 17.6099 17.6099 17.6982 17.6982 17.7373 17.7373 17.7626 17.7626 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 0.6434 0.6434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2054 ( 13744 PWs) bands (ev): -55.0433 -55.0433 -55.0192 -55.0192 -54.9218 -54.9218 -54.9196 -54.9196 -54.8865 -54.8865 -54.8847 -54.8847 -54.8829 -54.8829 -54.8601 -54.8601 -40.6688 -40.6688 -40.6628 -40.6628 -40.6405 -40.6405 -40.6342 -40.6342 -27.1983 -27.1983 -27.1793 -27.1793 -27.1097 -27.1097 -27.0861 -27.0861 -27.0456 -27.0456 -27.0403 -27.0403 -26.8834 -26.8834 -26.8428 -26.8428 -26.2533 -26.2533 -26.2210 -26.2210 -26.1883 -26.1883 -26.1594 -26.1594 -26.1390 -26.1390 -26.1101 -26.1101 -26.0896 -26.0896 -26.0588 -26.0588 -25.9293 -25.9293 -25.9099 -25.9099 -25.8884 -25.8884 -25.8495 -25.8495 -25.8148 -25.8148 -25.7755 -25.7755 -25.7377 -25.7377 -25.7122 -25.7122 -17.3675 -17.3675 -17.3546 -17.3546 -17.3034 -17.3034 -17.2860 -17.2860 -16.7458 -16.7458 -16.7242 -16.7242 -16.7133 -16.7133 -16.6839 -16.6839 -16.6391 -16.6391 -16.6168 -16.6168 -16.5977 -16.5977 -16.5847 -16.5847 10.3191 10.3191 11.0840 11.0840 12.4749 12.4749 12.5320 12.5320 12.9351 12.9351 12.9891 12.9891 13.0128 13.0128 13.2185 13.2185 13.4488 13.4488 13.4604 13.4604 13.6440 13.6440 13.7405 13.7405 13.9988 13.9988 14.0187 14.0187 14.0978 14.0978 14.3014 14.3014 14.4343 14.4343 14.5244 14.5244 14.6344 14.6344 14.6493 14.6493 14.8506 14.8506 15.0515 15.0515 15.0650 15.0650 15.0788 15.0788 15.1834 15.1834 15.1962 15.1962 15.3968 15.3968 15.4405 15.4405 15.4784 15.4784 15.4982 15.4982 15.9212 15.9212 16.0087 16.0087 16.0998 16.0998 16.3137 16.3137 16.5433 16.5433 16.5741 16.5741 16.5987 16.5987 16.7055 16.7055 16.8167 16.8167 16.8729 16.8729 16.9649 16.9649 17.1414 17.1414 17.4177 17.4177 17.5155 17.5155 17.5862 17.5862 17.6816 17.6816 17.7093 17.7093 17.7861 17.7861 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 0.8526 0.8526 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13766 PWs) bands (ev): -55.0334 -55.0334 -54.9801 -54.9801 -54.9465 -54.9465 -54.9335 -54.9335 -54.9136 -54.9136 -54.8860 -54.8860 -54.8842 -54.8842 -54.8476 -54.8476 -40.6649 -40.6649 -40.6521 -40.6521 -40.6513 -40.6513 -40.6383 -40.6383 -27.1643 -27.1643 -27.1544 -27.1544 -27.1141 -27.1141 -27.0421 -27.0421 -27.0228 -27.0228 -26.9982 -26.9982 -26.9434 -26.9434 -26.8445 -26.8445 -26.2863 -26.2863 -26.2243 -26.2243 -26.1972 -26.1972 -26.1493 -26.1493 -26.0973 -26.0973 -26.0534 -26.0534 -26.0262 -26.0262 -26.0139 -26.0139 -25.9907 -25.9907 -25.9779 -25.9779 -25.9316 -25.9316 -25.8831 -25.8831 -25.8385 -25.8385 -25.8075 -25.8075 -25.7760 -25.7760 -25.7023 -25.7023 -17.3591 -17.3591 -17.3343 -17.3343 -17.3268 -17.3268 -17.2975 -17.2975 -16.7522 -16.7522 -16.7147 -16.7147 -16.7100 -16.7100 -16.6658 -16.6658 -16.6504 -16.6504 -16.6192 -16.6192 -16.6051 -16.6051 -16.5830 -16.5830 10.9539 10.9539 12.0743 12.0743 12.5474 12.5474 12.7595 12.7595 12.8120 12.8120 12.8163 12.8163 12.8836 12.8836 13.0227 13.0227 13.3199 13.3199 13.4671 13.4671 14.0647 14.0647 14.1290 14.1290 14.1930 14.1930 14.2288 14.2288 14.2623 14.2623 14.3794 14.3794 14.3812 14.3812 14.5794 14.5794 14.5917 14.5917 14.7454 14.7454 14.8190 14.8190 14.8973 14.8973 14.9297 14.9297 15.0049 15.0049 15.0537 15.0537 15.0630 15.0630 15.0697 15.0697 15.0915 15.0915 15.2086 15.2086 15.3030 15.3030 15.3246 15.3246 15.5429 15.5429 15.6191 15.6191 15.8243 15.8243 16.4640 16.4640 16.6159 16.6159 16.6673 16.6673 16.8323 16.8323 16.9261 16.9261 17.1564 17.1564 17.1846 17.1846 17.2819 17.2819 17.3484 17.3484 17.4368 17.4368 17.6030 17.6030 17.6869 17.6869 17.7282 17.7282 17.7990 17.7990 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2054 ( 13739 PWs) bands (ev): -55.0215 -55.0215 -54.9955 -54.9955 -54.9458 -54.9458 -54.9424 -54.9424 -54.8872 -54.8872 -54.8850 -54.8850 -54.8836 -54.8836 -54.8579 -54.8579 -40.6632 -40.6632 -40.6584 -40.6584 -40.6450 -40.6450 -40.6401 -40.6401 -27.1640 -27.1640 -27.1475 -27.1475 -27.1077 -27.1077 -27.0757 -27.0757 -27.0130 -27.0130 -27.0002 -27.0002 -26.9124 -26.9124 -26.8642 -26.8642 -26.2688 -26.2688 -26.2283 -26.2283 -26.1849 -26.1849 -26.1479 -26.1479 -26.1161 -26.1161 -26.0876 -26.0876 -26.0397 -26.0397 -26.0338 -26.0338 -25.9672 -25.9672 -25.9454 -25.9454 -25.9197 -25.9197 -25.8666 -25.8666 -25.8594 -25.8594 -25.8031 -25.8031 -25.7625 -25.7625 -25.7205 -25.7205 -17.3555 -17.3555 -17.3451 -17.3451 -17.3147 -17.3147 -17.3020 -17.3020 -16.7520 -16.7520 -16.7201 -16.7201 -16.7037 -16.7037 -16.6674 -16.6674 -16.6470 -16.6470 -16.6222 -16.6222 -16.6061 -16.6061 -16.5821 -16.5821 11.1894 11.1894 11.8106 11.8106 12.2495 12.2495 12.5492 12.5492 12.8569 12.8569 12.8811 12.8811 13.0934 13.0934 13.1318 13.1318 13.5558 13.5558 13.5732 13.5732 13.8370 13.8370 13.9482 13.9482 14.2163 14.2163 14.2562 14.2562 14.3235 14.3235 14.3833 14.3833 14.4100 14.4100 14.5240 14.5240 14.5750 14.5750 14.6803 14.6803 14.7443 14.7443 14.8131 14.8131 14.8792 14.8792 14.9280 14.9280 15.0413 15.0413 15.0548 15.0548 15.1054 15.1054 15.1545 15.1545 15.3135 15.3135 15.4124 15.4124 15.4591 15.4591 15.5624 15.5624 15.9418 15.9418 16.0638 16.0638 16.3810 16.3810 16.4548 16.4548 16.5819 16.5819 16.7755 16.7755 16.8730 16.8730 16.9640 16.9640 17.0777 17.0777 17.2829 17.2829 17.4457 17.4457 17.5354 17.5354 17.5881 17.5881 17.6876 17.6876 17.7364 17.7364 17.8553 17.8553 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 0.5608 0.5608 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 k = 0.3333 0.5774-0.0000 ( 13761 PWs) bands (ev): -55.0222 -55.0222 -54.9564 -54.9564 -54.9564 -54.9564 -54.9551 -54.9551 -54.9139 -54.9139 -54.8874 -54.8874 -54.8874 -54.8874 -54.8467 -54.8467 -40.6585 -40.6585 -40.6585 -40.6585 -40.6448 -40.6448 -40.6448 -40.6448 -27.1583 -27.1583 -27.1375 -27.1375 -27.1075 -27.1075 -27.0392 -27.0392 -26.9937 -26.9937 -26.9840 -26.9840 -26.9757 -26.9757 -26.8541 -26.8541 -26.2969 -26.2969 -26.2208 -26.2208 -26.2096 -26.2096 -26.1293 -26.1293 -26.0730 -26.0730 -26.0678 -26.0678 -26.0292 -26.0292 -25.9932 -25.9932 -25.9897 -25.9897 -25.9566 -25.9566 -25.9414 -25.9414 -25.9013 -25.9013 -25.8775 -25.8775 -25.8122 -25.8122 -25.7827 -25.7827 -25.7124 -25.7124 -17.3487 -17.3487 -17.3435 -17.3435 -17.3178 -17.3178 -17.3097 -17.3097 -16.7561 -16.7561 -16.7099 -16.7099 -16.7073 -16.7073 -16.6589 -16.6589 -16.6509 -16.6509 -16.6280 -16.6280 -16.6071 -16.6071 -16.5803 -16.5803 11.6628 11.6628 12.1041 12.1041 12.1067 12.1067 12.8696 12.8696 12.8948 12.8948 12.8978 12.8978 13.0412 13.0412 13.0465 13.0465 13.0928 13.0928 13.3729 13.3729 14.2710 14.2710 14.2792 14.2792 14.3076 14.3076 14.3104 14.3104 14.3904 14.3904 14.4266 14.4266 14.4837 14.4837 14.4923 14.4923 14.4975 14.4975 14.6052 14.6052 14.6057 14.6057 14.7182 14.7182 14.7271 14.7271 14.7715 14.7715 15.0087 15.0087 15.0917 15.0917 15.1031 15.1031 15.1214 15.1214 15.1225 15.1225 15.4297 15.4297 15.4355 15.4355 15.4546 15.4546 15.5956 15.5956 15.8571 15.8571 16.4299 16.4299 16.4669 16.4669 16.5288 16.5288 16.5504 16.5504 16.5605 16.5605 16.9863 16.9863 17.4865 17.4865 17.5023 17.5023 17.6450 17.6450 17.6589 17.6589 17.6625 17.6625 17.7987 17.7987 17.8114 17.8114 17.8961 17.8961 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2054 ( 13734 PWs) bands (ev): -55.0111 -55.0111 -54.9825 -54.9825 -54.9566 -54.9566 -54.9566 -54.9566 -54.8868 -54.8868 -54.8845 -54.8845 -54.8845 -54.8845 -54.8558 -54.8558 -40.6586 -40.6586 -40.6586 -40.6586 -40.6447 -40.6447 -40.6447 -40.6447 -27.1550 -27.1550 -27.1260 -27.1260 -27.1066 -27.1066 -27.0760 -27.0760 -26.9958 -26.9958 -26.9847 -26.9847 -26.9315 -26.9315 -26.8751 -26.8751 -26.2796 -26.2796 -26.2308 -26.2308 -26.1856 -26.1856 -26.1333 -26.1333 -26.1231 -26.1231 -26.0806 -26.0805 -26.0366 -26.0366 -25.9634 -25.9634 -25.9632 -25.9632 -25.9591 -25.9591 -25.9432 -25.9432 -25.9209 -25.9209 -25.8589 -25.8589 -25.7988 -25.7988 -25.7808 -25.7808 -25.7319 -25.7319 -17.3487 -17.3487 -17.3429 -17.3429 -17.3176 -17.3176 -17.3101 -17.3101 -16.7570 -16.7570 -16.7098 -16.7098 -16.7069 -16.7069 -16.6556 -16.6556 -16.6509 -16.6509 -16.6285 -16.6285 -16.6117 -16.6117 -16.5785 -16.5785 11.8399 11.8399 12.2533 12.2533 12.2556 12.2556 12.3170 12.3170 12.6395 12.6395 12.6399 12.6399 13.1294 13.1294 13.1319 13.1319 13.5305 13.5305 13.6839 13.6839 13.9606 13.9606 14.1643 14.1643 14.1706 14.1706 14.2237 14.2237 14.3741 14.3741 14.3758 14.3758 14.5440 14.5440 14.5462 14.5462 14.5756 14.5756 14.5770 14.5770 14.5896 14.5896 14.6350 14.6350 14.6842 14.6842 14.6847 14.6847 14.9345 14.9345 14.9373 14.9373 15.1772 15.1772 15.3007 15.3007 15.3101 15.3101 15.3941 15.3941 15.5717 15.5717 15.5749 15.5749 15.8288 15.8288 16.0708 16.0708 16.3080 16.3080 16.3103 16.3103 16.3982 16.3982 16.7044 16.7044 16.7950 16.7950 16.8329 16.8329 17.2815 17.2815 17.2942 17.2942 17.5898 17.5898 17.5919 17.5919 17.7648 17.7648 17.8067 17.8067 17.8078 17.8078 17.8565 17.8565 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 0.9998 0.9998 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 the Fermi energy is 15.9451 ev ! total energy = -1831.90289841 Ry Harris-Foulkes estimate = -1831.90289842 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -706.94562268 Ry hartree contribution = 421.04440586 Ry xc contribution = -215.08824131 Ry ewald contribution = -1330.91289940 Ry smearing contrib. (-TS) = -0.00054088 Ry convergence has been achieved in 26 iterations Writing output data file TiCr2.save init_run : 11.19s CPU 6.84s WALL ( 1 calls) electrons : 862.68s CPU 653.94s WALL ( 1 calls) Called by init_run: wfcinit : 10.78s CPU 6.58s WALL ( 1 calls) potinit : 0.27s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 726.34s CPU 583.65s WALL ( 26 calls) sum_band : 135.23s CPU 69.67s WALL ( 26 calls) v_of_rho : 0.62s CPU 0.32s WALL ( 27 calls) v_h : 0.05s CPU 0.03s WALL ( 27 calls) v_xc : 0.57s CPU 0.29s WALL ( 27 calls) mix_rho : 0.42s CPU 0.23s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.99s CPU 0.54s WALL ( 742 calls) cegterg : 708.55s CPU 574.43s WALL ( 364 calls) Called by sum_band: Called by *egterg: h_psi : 472.46s CPU 336.73s WALL ( 1917 calls) g_psi : 0.28s CPU 0.28s WALL ( 1539 calls) cdiaghg : 187.44s CPU 187.67s WALL ( 1903 calls) cegterg:over : 22.86s CPU 22.80s WALL ( 1539 calls) cegterg:upda : 14.50s CPU 14.26s WALL ( 1539 calls) cegterg:last : 6.22s CPU 6.19s WALL ( 393 calls) cdiaghg:chol : 7.01s CPU 7.14s WALL ( 1903 calls) cdiaghg:inve : 6.10s CPU 6.18s WALL ( 1903 calls) cdiaghg:para : 13.14s CPU 13.31s WALL ( 3806 calls) Called by h_psi: h_psi:vloc : 422.25s CPU 292.05s WALL ( 1917 calls) h_psi:vnl : 49.58s CPU 44.20s WALL ( 1917 calls) add_vuspsi : 24.34s CPU 21.99s WALL ( 1917 calls) General routines calbec : 25.24s CPU 22.21s WALL ( 1917 calls) fft : 0.95s CPU 0.51s WALL ( 455 calls) fftw : 541.74s CPU 351.65s WALL ( 889380 calls) Parallel routines fft_scatter : 361.94s CPU 255.49s WALL ( 889835 calls) PWSCF : 14m44.09s CPU 11m14.69s WALL This run was terminated on: 2: 5:41 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=