Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8: 8:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors 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 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 93 41 11 3937 1153 167 Max 94 42 12 3940 1180 172 Sum 6739 3001 823 283569 83863 12173 bravais-lattice index = 14 lattice parameter (alat) = 15.0271 a.u. unit-cell volume = 1864.4084 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 202.00 number of Kohn-Sham states= 242 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 433.0000 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)= 15.027101 celldm(2)= 1.000000 celldm(3)= 0.634432 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.634432 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.576214 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients 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 PseudoPot. # 3 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 O 6.00 15.99940 O( 1.00) Nb 13.00 92.90640 Nb( 1.00) Pt 10.00 195.08400 Pt( 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 ) ( 0.3172158 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3172158 ) 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 ) ( 0.3172158 ) 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 ) ( 0.3172158 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3172158 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3172158 ) 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 ) ( 0.3172158 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3172158 ) 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 ) ( 0.3172158 ) 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 ) ( 0.3172158 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3172158 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3172158 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3152428), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6304856), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.3152428), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.6304856), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.3152428), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.6304856), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.3152428), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.6304856), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 283569 G-vectors FFT dimensions: ( 100, 100, 64) Smooth grid: 83863 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.10 Mb ( 298, 242) NL pseudopotentials 1.30 Mb ( 149, 572) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.03 Mb ( 3939) G-vector shells 0.01 Mb ( 1902) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.40 Mb ( 298, 968) Each subspace H/S matrix 0.40 Mb ( 161, 161) Each matrix 4.22 Mb ( 572, 2, 242) Arrays for rho mixing 1.22 Mb ( 10000, 8) Initial potential from superposition of free atoms starting charge 201.98570, renormalised to 202.00000 Starting wfc are 384 randomized atomic wfcs total cpu time spent up to now is 17.1 secs per-process dynamical memory: 72.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 44.2 secs total energy = -1634.17096836 Ry Harris-Foulkes estimate = -1638.09998967 Ry estimated scf accuracy < 4.93192758 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-03, avg # of iterations = 5.0 total cpu time spent up to now is 93.0 secs total energy = -1633.08873544 Ry Harris-Foulkes estimate = -1643.23246818 Ry estimated scf accuracy < 30.76658640 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-03, avg # of iterations = 4.3 total cpu time spent up to now is 135.7 secs total energy = -1636.58948359 Ry Harris-Foulkes estimate = -1637.93447612 Ry estimated scf accuracy < 6.50956203 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-03, avg # of iterations = 2.1 total cpu time spent up to now is 157.3 secs total energy = -1637.10481005 Ry Harris-Foulkes estimate = -1637.19791852 Ry estimated scf accuracy < 0.20845850 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 6.0 total cpu time spent up to now is 208.8 secs total energy = -1637.21619264 Ry Harris-Foulkes estimate = -1637.24753366 Ry estimated scf accuracy < 0.10642144 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-05, avg # of iterations = 3.2 total cpu time spent up to now is 232.9 secs total energy = -1637.22128849 Ry Harris-Foulkes estimate = -1637.22719941 Ry estimated scf accuracy < 0.02088055 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 3.9 total cpu time spent up to now is 265.9 secs total energy = -1637.22702045 Ry Harris-Foulkes estimate = -1637.22816624 Ry estimated scf accuracy < 0.00352511 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-06, avg # of iterations = 6.5 total cpu time spent up to now is 298.8 secs total energy = -1637.22735293 Ry Harris-Foulkes estimate = -1637.22761148 Ry estimated scf accuracy < 0.00123618 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-07, avg # of iterations = 2.5 total cpu time spent up to now is 327.6 secs total energy = -1637.22749325 Ry Harris-Foulkes estimate = -1637.22749997 Ry estimated scf accuracy < 0.00002166 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 6.2 total cpu time spent up to now is 376.7 secs total energy = -1637.22751856 Ry Harris-Foulkes estimate = -1637.22752284 Ry estimated scf accuracy < 0.00001465 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-09, avg # of iterations = 2.2 total cpu time spent up to now is 398.7 secs total energy = -1637.22752018 Ry Harris-Foulkes estimate = -1637.22752036 Ry estimated scf accuracy < 0.00000073 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-10, avg # of iterations = 4.0 total cpu time spent up to now is 435.5 secs total energy = -1637.22752059 Ry Harris-Foulkes estimate = -1637.22752072 Ry estimated scf accuracy < 0.00000065 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-10, avg # of iterations = 1.5 total cpu time spent up to now is 456.0 secs total energy = -1637.22752055 Ry Harris-Foulkes estimate = -1637.22752064 Ry estimated scf accuracy < 0.00000021 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 4.0 total cpu time spent up to now is 487.3 secs total energy = -1637.22752061 Ry Harris-Foulkes estimate = -1637.22752064 Ry estimated scf accuracy < 0.00000009 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-11, avg # of iterations = 3.5 total cpu time spent up to now is 512.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10521 PWs) bands (ev): -36.7421 -36.7421 -36.7183 -36.7183 -36.7181 -36.7181 -36.6922 -36.6922 -36.6921 -36.6921 -36.6872 -36.6872 -36.1139 -36.1139 -36.1125 -36.1125 -35.7182 -35.7182 -35.7176 -35.7176 -14.3030 -14.3030 -14.2969 -14.2969 -14.2913 -14.2913 -14.2568 -14.2568 -14.2203 -14.2203 -14.1612 -14.1612 -14.0728 -14.0728 -14.0607 -14.0607 -13.4420 -13.4420 -13.4087 -13.4087 -12.2893 -12.2893 -12.2877 -12.2877 -12.2434 -12.2434 -12.2418 -12.2418 -12.1994 -12.1994 -12.1465 -12.1465 -12.1373 -12.1373 -12.1188 -12.1188 -12.0688 -12.0688 -12.0590 -12.0590 -12.0276 -12.0276 -12.0228 -12.0228 -11.9513 -11.9513 -11.9505 -11.9505 -11.6261 -11.6261 -11.5911 -11.5911 -11.2781 -11.2781 -11.2686 -11.2686 -10.5119 -10.5119 -10.5061 -10.5061 -1.2680 -1.2680 -0.5019 -0.5019 10.6677 10.6677 11.0482 11.0482 11.7968 11.7968 11.8400 11.8400 12.3559 12.3559 12.4099 12.4099 12.6016 12.6016 12.7355 12.7355 12.7450 12.7450 12.9971 12.9971 13.0444 13.0444 13.0666 13.0666 13.0736 13.0736 13.2732 13.2732 13.4272 13.4272 13.4591 13.4591 13.5584 13.5584 13.5943 13.5943 13.6491 13.6491 13.6492 13.6492 13.7844 13.7844 13.8532 13.8532 14.1625 14.1625 14.1743 14.1743 14.1941 14.1941 14.2745 14.2745 14.3325 14.3325 14.5641 14.5641 14.7285 14.7285 14.8523 14.8523 14.8560 14.8560 15.0067 15.0067 15.0841 15.0841 15.1503 15.1503 15.1549 15.1549 15.4218 15.4218 15.4723 15.4723 15.6445 15.6445 15.6730 15.6730 15.8530 15.8530 15.8990 15.8990 15.9758 15.9758 15.9839 15.9839 16.3613 16.3613 16.4294 16.4294 16.4337 16.4337 16.6338 16.6338 16.7346 16.7346 17.1680 17.1680 17.1882 17.1882 17.3232 17.3232 17.3994 17.3994 17.5536 17.5536 17.6643 17.6643 17.7412 17.7412 18.0410 18.0410 18.1644 18.1644 18.3995 18.3995 18.5817 18.5817 18.7611 18.7611 18.7826 18.7826 18.8408 18.8408 19.6192 19.6192 19.6199 19.6199 19.6204 19.6204 20.2285 20.2285 20.4166 20.4166 20.4502 20.4502 20.5812 20.5812 20.6586 20.6586 20.6638 20.6638 20.7690 20.7690 20.9658 20.9658 21.0678 21.0678 21.1602 21.1602 21.2511 21.2511 21.3047 21.3047 21.3241 21.3241 21.3678 21.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8515 0.8515 0.5421 0.5421 0.0161 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3152 ( 10473 PWs) bands (ev): -36.7366 -36.7366 -36.7155 -36.7155 -36.7153 -36.7153 -36.6945 -36.6945 -36.6944 -36.6944 -36.6922 -36.6922 -36.0775 -36.0775 -36.0764 -36.0764 -35.7570 -35.7570 -35.7568 -35.7568 -14.2979 -14.2979 -14.2916 -14.2916 -14.2797 -14.2797 -14.2602 -14.2602 -14.2295 -14.2295 -14.1739 -14.1739 -13.9478 -13.9478 -13.9390 -13.9390 -13.4495 -13.4495 -13.4209 -13.4209 -12.3137 -12.3137 -12.3012 -12.3012 -12.2361 -12.2361 -12.2271 -12.2271 -12.1763 -12.1763 -12.1527 -12.1527 -12.1481 -12.1481 -12.0763 -12.0763 -12.0734 -12.0734 -12.0372 -12.0372 -12.0047 -12.0047 -11.9744 -11.9744 -11.9716 -11.9716 -11.9264 -11.9264 -11.5949 -11.5949 -11.5650 -11.5650 -11.3108 -11.3108 -11.3050 -11.3050 -10.7367 -10.7367 -10.7334 -10.7334 -1.2026 -1.2026 -0.5851 -0.5851 10.9452 10.9452 11.3342 11.3342 11.8579 11.8579 11.8909 11.8909 12.3720 12.3720 12.3824 12.3824 12.7119 12.7119 12.7220 12.7220 12.8446 12.8446 12.9615 12.9615 13.0959 13.0959 13.1672 13.1672 13.2416 13.2416 13.3340 13.3340 13.3490 13.3490 13.4153 13.4153 13.4598 13.4598 13.5333 13.5333 13.6429 13.6429 13.6770 13.6770 13.6959 13.6959 13.9427 13.9427 13.9724 13.9724 14.1181 14.1181 14.1656 14.1656 14.2887 14.2887 14.3611 14.3611 14.4251 14.4251 14.5457 14.5457 14.6064 14.6064 14.7034 14.7034 14.8193 14.8193 14.9326 14.9326 14.9963 14.9963 15.2664 15.2664 15.4249 15.4249 15.4981 15.4981 15.7712 15.7712 15.7829 15.7829 16.0076 16.0076 16.2365 16.2365 16.2551 16.2551 16.3286 16.3286 16.4136 16.4136 16.5692 16.5692 16.7629 16.7629 16.8256 16.8256 16.8752 16.8752 16.9437 16.9437 17.1593 17.1593 17.3408 17.3408 17.3887 17.3887 17.6018 17.6018 17.7983 17.7983 17.9231 17.9231 18.0297 18.0297 18.2180 18.2180 18.3257 18.3257 18.4884 18.4884 18.5684 18.5684 19.2303 19.2303 19.2822 19.2822 19.4655 19.4655 19.5619 19.5619 19.5763 19.5763 20.0510 20.0510 20.2301 20.2301 20.3016 20.3016 20.5081 20.5081 20.5570 20.5570 20.5938 20.5938 20.6189 20.6189 20.7001 20.7001 20.9858 20.9858 20.9878 20.9878 21.2736 21.2736 21.3320 21.3320 21.3458 21.3458 21.3686 21.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6305 ( 10497 PWs) bands (ev): -36.7230 -36.7230 -36.7091 -36.7091 -36.7090 -36.7090 -36.7059 -36.7059 -36.7008 -36.7008 -36.7006 -36.7006 -35.9810 -35.9810 -35.9799 -35.9799 -35.8587 -35.8587 -35.8583 -35.8583 -14.2852 -14.2852 -14.2756 -14.2756 -14.2710 -14.2710 -14.2519 -14.2519 -14.2484 -14.2484 -14.2074 -14.2074 -13.6838 -13.6838 -13.6828 -13.6828 -13.5056 -13.5056 -13.4897 -13.4897 -12.3344 -12.3344 -12.3262 -12.3262 -12.2144 -12.2144 -12.1814 -12.1814 -12.1766 -12.1766 -12.1536 -12.1536 -12.1416 -12.1416 -12.0850 -12.0850 -12.0532 -12.0532 -12.0322 -12.0322 -12.0122 -12.0122 -11.9670 -11.9670 -11.7349 -11.7349 -11.7223 -11.7223 -11.5096 -11.5096 -11.4920 -11.4920 -11.3985 -11.3985 -11.3942 -11.3942 -11.2561 -11.2561 -11.2530 -11.2530 -1.0252 -1.0252 -0.7907 -0.7907 11.6152 11.6152 11.9164 11.9164 12.0762 12.0762 12.0977 12.0977 12.3449 12.3449 12.3511 12.3511 12.7115 12.7115 12.7174 12.7174 12.7502 12.7502 12.8969 12.8969 13.0493 13.0493 13.0931 13.0931 13.2683 13.2683 13.2697 13.2697 13.3065 13.3065 13.3945 13.3945 13.4591 13.4591 13.5286 13.5286 13.6354 13.6354 13.7530 13.7530 13.7804 13.7804 13.8627 13.8627 13.9254 13.9254 13.9588 13.9588 14.0772 14.0772 14.1175 14.1175 14.1510 14.1510 14.2748 14.2748 14.3560 14.3560 14.6532 14.6532 14.9005 14.9005 14.9241 14.9241 15.0066 15.0066 15.1108 15.1108 15.1281 15.1281 15.2977 15.2977 15.4785 15.4785 15.4883 15.4883 15.6811 15.6811 15.7217 15.7217 15.8813 15.8813 15.9125 15.9125 16.5831 16.5831 16.7072 16.7072 16.7480 16.7480 16.8346 16.8346 17.3057 17.3057 17.4187 17.4187 17.6529 17.6529 17.7848 17.7848 17.8582 17.8582 17.8790 17.8790 18.0037 18.0037 18.1659 18.1659 18.2446 18.2446 18.2720 18.2720 18.4403 18.4403 18.5697 18.5697 18.8477 18.8477 18.9007 18.9007 19.0657 19.0657 19.1870 19.1870 19.2231 19.2231 19.2342 19.2342 19.2614 19.2614 19.7521 19.7521 19.8928 19.8928 20.0080 20.0080 20.3843 20.3843 20.4853 20.4853 20.6343 20.6343 20.7360 20.7360 20.7650 20.7650 20.8029 20.8029 20.8224 20.8224 20.9267 20.9267 20.9865 20.9865 21.1529 21.1529 21.1906 21.1906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0098 0.0098 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 10495 PWs) bands (ev): -36.7415 -36.7415 -36.7188 -36.7188 -36.7182 -36.7182 -36.6921 -36.6921 -36.6918 -36.6918 -36.6872 -36.6872 -36.1137 -36.1137 -36.1126 -36.1126 -35.7181 -35.7181 -35.7176 -35.7176 -14.3058 -14.3058 -14.2964 -14.2964 -14.2918 -14.2918 -14.2585 -14.2585 -14.2171 -14.2171 -14.1594 -14.1594 -14.0714 -14.0714 -14.0622 -14.0622 -13.4378 -13.4378 -13.4129 -13.4129 -12.2905 -12.2905 -12.2870 -12.2870 -12.2456 -12.2456 -12.2415 -12.2415 -12.2031 -12.2031 -12.1492 -12.1492 -12.1337 -12.1337 -12.1275 -12.1275 -12.0649 -12.0649 -12.0429 -12.0429 -12.0226 -12.0226 -12.0217 -12.0217 -11.9551 -11.9551 -11.9519 -11.9519 -11.6241 -11.6241 -11.6001 -11.6001 -11.2771 -11.2771 -11.2701 -11.2701 -10.5113 -10.5113 -10.5070 -10.5070 -1.2663 -1.2663 -0.5018 -0.5018 10.7454 10.7454 11.0811 11.0811 11.6701 11.6701 11.7449 11.7449 12.4879 12.4879 12.6395 12.6395 12.6609 12.6609 12.6724 12.6724 12.7138 12.7138 12.8642 12.8642 12.9243 12.9243 13.1034 13.1034 13.1386 13.1386 13.2286 13.2286 13.2667 13.2667 13.4472 13.4472 13.5463 13.5463 13.6452 13.6452 13.6912 13.6912 13.7414 13.7414 13.8992 13.8992 13.9379 13.9379 13.9694 13.9694 14.0788 14.0788 14.2053 14.2053 14.3033 14.3033 14.3937 14.3937 14.5605 14.5605 14.7837 14.7837 14.8422 14.8422 14.8628 14.8628 14.9387 14.9387 14.9935 14.9935 15.0995 15.0995 15.1362 15.1362 15.2203 15.2203 15.3323 15.3323 15.5244 15.5244 15.5871 15.5871 15.6516 15.6516 15.7870 15.7870 15.8272 15.8272 16.0244 16.0244 16.4700 16.4700 16.4969 16.4969 16.7084 16.7084 16.7842 16.7842 16.9555 16.9555 17.0709 17.0709 17.1486 17.1486 17.3066 17.3066 17.6284 17.6284 17.9059 17.9059 17.9959 17.9959 18.1065 18.1065 18.3478 18.3478 18.3826 18.3826 18.4151 18.4151 18.5509 18.5509 18.6474 18.6474 18.7183 18.7183 18.8021 18.8021 19.3052 19.3052 19.3840 19.3840 19.7729 19.7729 20.2628 20.2628 20.3239 20.3239 20.3812 20.3812 20.4382 20.4382 20.4560 20.4560 20.6886 20.6886 20.7317 20.7317 20.7913 20.7913 20.8405 20.8405 21.0623 21.0623 21.2682 21.2682 21.2793 21.2793 21.3750 21.3750 21.4234 21.4234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9926 0.9926 0.2199 0.2199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.3152 ( 10484 PWs) bands (ev): -36.7360 -36.7360 -36.7160 -36.7160 -36.7156 -36.7156 -36.6944 -36.6944 -36.6943 -36.6943 -36.6923 -36.6923 -36.0774 -36.0774 -36.0763 -36.0763 -35.7572 -35.7572 -35.7570 -35.7570 -14.2994 -14.2994 -14.2905 -14.2905 -14.2812 -14.2812 -14.2621 -14.2621 -14.2265 -14.2265 -14.1724 -14.1724 -13.9469 -13.9469 -13.9402 -13.9402 -13.4459 -13.4459 -13.4246 -13.4246 -12.3122 -12.3122 -12.3020 -12.3020 -12.2337 -12.2337 -12.2325 -12.2325 -12.1792 -12.1792 -12.1545 -12.1545 -12.1416 -12.1416 -12.0814 -12.0814 -12.0741 -12.0741 -12.0264 -12.0264 -12.0086 -12.0086 -11.9775 -11.9775 -11.9656 -11.9656 -11.9261 -11.9261 -11.5926 -11.5926 -11.5718 -11.5718 -11.3102 -11.3102 -11.3058 -11.3058 -10.7363 -10.7363 -10.7339 -10.7339 -1.2012 -1.2012 -0.5850 -0.5850 11.0251 11.0251 11.3816 11.3816 11.7962 11.7962 11.8681 11.8681 12.3350 12.3350 12.3820 12.3820 12.7314 12.7314 12.7673 12.7673 12.7990 12.7990 12.9607 12.9607 12.9756 12.9756 13.1261 13.1261 13.2259 13.2259 13.2850 13.2850 13.3199 13.3199 13.3838 13.3838 13.4860 13.4860 13.5531 13.5531 13.6092 13.6092 13.6817 13.6817 13.7679 13.7679 13.8889 13.8889 14.0064 14.0064 14.1158 14.1158 14.1649 14.1649 14.3341 14.3341 14.4672 14.4672 14.5201 14.5201 14.5964 14.5964 14.6407 14.6407 14.7395 14.7395 14.8225 14.8225 14.9128 14.9128 15.0607 15.0607 15.2267 15.2267 15.2987 15.2987 15.4648 15.4648 15.5805 15.5805 15.6776 15.6776 15.8653 15.8653 15.9499 15.9499 16.1142 16.1142 16.2214 16.2214 16.5453 16.5453 16.6630 16.6630 16.8069 16.8069 16.9958 16.9958 17.0475 17.0475 17.0947 17.0947 17.2728 17.2728 17.3200 17.3200 17.4143 17.4143 17.6944 17.6944 18.1084 18.1084 18.1278 18.1278 18.2036 18.2036 18.2929 18.2929 18.3468 18.3468 18.4567 18.4567 18.8572 18.8572 18.9486 18.9486 19.1807 19.1807 19.4007 19.4007 19.5145 19.5145 19.6158 19.6158 19.9928 19.9928 20.0549 20.0549 20.3248 20.3248 20.3468 20.3468 20.4309 20.4309 20.5165 20.5165 20.6943 20.6943 20.7435 20.7435 20.8773 20.8773 20.9981 20.9981 21.0750 21.0750 21.2521 21.2521 21.3580 21.3580 21.4814 21.4814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.6305 ( 10455 PWs) bands (ev): -36.7224 -36.7224 -36.7092 -36.7092 -36.7088 -36.7088 -36.7057 -36.7057 -36.7008 -36.7008 -36.7008 -36.7008 -35.9807 -35.9807 -35.9801 -35.9801 -35.8584 -35.8584 -35.8581 -35.8581 -14.2866 -14.2866 -14.2747 -14.2747 -14.2718 -14.2718 -14.2502 -14.2502 -14.2483 -14.2483 -14.2069 -14.2069 -13.6837 -13.6837 -13.6830 -13.6830 -13.5038 -13.5038 -13.4919 -13.4919 -12.3338 -12.3338 -12.3274 -12.3274 -12.2102 -12.2102 -12.1839 -12.1839 -12.1709 -12.1709 -12.1543 -12.1543 -12.1440 -12.1440 -12.0887 -12.0887 -12.0528 -12.0528 -12.0294 -12.0294 -12.0146 -12.0146 -11.9704 -11.9704 -11.7323 -11.7323 -11.7227 -11.7227 -11.5075 -11.5075 -11.4951 -11.4951 -11.3976 -11.3976 -11.3947 -11.3947 -11.2554 -11.2554 -11.2531 -11.2531 -1.0245 -1.0245 -0.7905 -0.7905 11.7168 11.7168 12.0277 12.0277 12.0672 12.0672 12.0774 12.0774 12.1900 12.1900 12.2513 12.2513 12.6535 12.6535 12.7182 12.7182 12.7381 12.7381 12.9213 12.9213 13.0022 13.0022 13.1079 13.1079 13.2103 13.2103 13.2817 13.2817 13.3440 13.3440 13.3887 13.3887 13.4496 13.4496 13.5124 13.5124 13.5402 13.5402 13.6819 13.6819 13.7667 13.7667 13.8694 13.8694 13.9850 13.9850 14.0658 14.0658 14.1918 14.1918 14.2191 14.2191 14.2790 14.2790 14.3707 14.3707 14.4199 14.4199 14.6073 14.6073 14.7810 14.7810 14.8862 14.8862 14.9451 14.9451 15.0615 15.0615 15.1918 15.1918 15.2571 15.2571 15.3754 15.3754 15.5159 15.5159 15.6588 15.6588 15.7539 15.7539 15.9720 15.9720 16.0489 16.0489 16.5108 16.5108 16.5701 16.5701 16.7540 16.7540 16.9037 16.9037 17.2225 17.2225 17.3395 17.3395 17.5269 17.5269 17.5915 17.5915 17.8150 17.8150 17.8653 17.8653 18.0429 18.0429 18.1678 18.1678 18.2893 18.2893 18.5071 18.5071 18.6063 18.6063 18.7581 18.7581 18.7971 18.7971 18.8968 18.8968 19.1664 19.1664 19.2283 19.2283 19.2426 19.2426 19.4261 19.4261 19.4730 19.4730 19.6805 19.6805 19.8194 19.8194 19.9710 19.9710 20.3688 20.3688 20.4027 20.4027 20.4662 20.4662 20.6760 20.6760 20.7373 20.7373 20.8769 20.8769 20.9200 20.9200 21.0655 21.0655 21.1042 21.1042 21.1820 21.1820 21.2034 21.2034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8778 0.8778 0.2902 0.2901 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10492 PWs) bands (ev): -36.7407 -36.7407 -36.7194 -36.7194 -36.7183 -36.7183 -36.6921 -36.6921 -36.6917 -36.6917 -36.6872 -36.6872 -36.1136 -36.1136 -36.1129 -36.1129 -35.7179 -35.7179 -35.7176 -35.7176 -14.3079 -14.3079 -14.2969 -14.2969 -14.2919 -14.2919 -14.2602 -14.2602 -14.2141 -14.2141 -14.1576 -14.1576 -14.0691 -14.0691 -14.0647 -14.0647 -13.4309 -13.4309 -13.4197 -13.4197 -12.2927 -12.2927 -12.2851 -12.2851 -12.2495 -12.2495 -12.2398 -12.2398 -12.2069 -12.2069 -12.1434 -12.1434 -12.1392 -12.1392 -12.1342 -12.1342 -12.0587 -12.0587 -12.0328 -12.0328 -12.0177 -12.0177 -12.0172 -12.0172 -11.9576 -11.9576 -11.9554 -11.9554 -11.6190 -11.6190 -11.6124 -11.6124 -11.2754 -11.2754 -11.2723 -11.2723 -10.5102 -10.5102 -10.5083 -10.5083 -1.2647 -1.2647 -0.5017 -0.5017 10.8187 10.8187 11.1090 11.1090 11.5940 11.5940 11.7720 11.7720 12.3664 12.3664 12.5914 12.5914 12.6106 12.6106 12.6925 12.6925 12.8004 12.8004 12.9313 12.9313 12.9396 12.9396 13.0252 13.0252 13.2299 13.2299 13.2849 13.2849 13.3725 13.3725 13.3760 13.3760 13.5376 13.5376 13.6485 13.6485 13.6486 13.6486 13.7564 13.7564 13.7732 13.7732 14.0333 14.0333 14.0888 14.0888 14.1128 14.1128 14.2472 14.2472 14.3518 14.3518 14.3751 14.3751 14.4531 14.4531 14.5464 14.5464 14.6239 14.6239 14.7510 14.7510 14.8009 14.8009 14.9555 14.9555 15.0691 15.0691 15.1286 15.1286 15.2095 15.2095 15.4445 15.4445 15.4679 15.4679 15.5178 15.5178 15.5207 15.5207 15.7071 15.7071 15.9708 15.9708 15.9718 15.9718 16.3806 16.3806 16.5979 16.5979 16.7328 16.7328 16.9884 16.9884 17.1476 17.1476 17.2389 17.2389 17.3844 17.3844 17.5012 17.5012 17.5464 17.5464 18.0929 18.0929 18.2262 18.2262 18.2987 18.2987 18.3334 18.3334 18.3947 18.3947 18.5541 18.5541 18.5966 18.5966 18.6917 18.6917 18.7687 18.7687 19.1327 19.1327 19.1511 19.1511 19.3428 19.3428 19.8325 19.8325 19.8545 19.8545 19.9590 19.9590 19.9957 19.9957 20.1807 20.1807 20.3602 20.3602 20.5312 20.5312 20.7162 20.7162 20.8083 20.8083 20.9317 20.9317 20.9875 20.9875 21.0493 21.0493 21.2438 21.2438 21.5008 21.5008 21.5618 21.5619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.7670 0.7670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3152 ( 10462 PWs) bands (ev): -36.7355 -36.7355 -36.7165 -36.7165 -36.7156 -36.7156 -36.6945 -36.6945 -36.6941 -36.6941 -36.6922 -36.6922 -36.0771 -36.0771 -36.0765 -36.0765 -35.7570 -35.7570 -35.7570 -35.7570 -14.3006 -14.3006 -14.2895 -14.2895 -14.2827 -14.2827 -14.2640 -14.2640 -14.2236 -14.2236 -14.1710 -14.1710 -13.9452 -13.9452 -13.9421 -13.9421 -13.4401 -13.4401 -13.4305 -13.4305 -12.3108 -12.3108 -12.3028 -12.3028 -12.2376 -12.2376 -12.2308 -12.2308 -12.1818 -12.1818 -12.1531 -12.1531 -12.1408 -12.1408 -12.0841 -12.0841 -12.0724 -12.0724 -12.0175 -12.0175 -12.0131 -12.0131 -11.9814 -11.9814 -11.9586 -11.9586 -11.9263 -11.9263 -11.5877 -11.5877 -11.5813 -11.5813 -11.3092 -11.3092 -11.3070 -11.3070 -10.7357 -10.7357 -10.7347 -10.7347 -1.1999 -1.1999 -0.5849 -0.5849 11.0998 11.0998 11.4236 11.4236 11.7555 11.7555 11.9216 11.9216 12.3236 12.3236 12.3715 12.3715 12.5259 12.5259 12.7371 12.7371 12.7627 12.7627 12.9444 12.9444 13.0445 13.0445 13.1139 13.1139 13.1831 13.1831 13.2577 13.2577 13.3173 13.3173 13.4342 13.4342 13.4825 13.4825 13.5580 13.5580 13.6462 13.6462 13.6898 13.6898 13.7656 13.7656 13.8478 13.8478 14.0308 14.0308 14.1017 14.1017 14.2164 14.2164 14.3196 14.3196 14.3973 14.3973 14.5317 14.5317 14.6217 14.6217 14.7098 14.7098 14.8062 14.8062 14.8521 14.8521 15.0026 15.0026 15.0637 15.0637 15.1929 15.1929 15.2334 15.2334 15.3523 15.3523 15.4771 15.4771 15.5776 15.5776 15.6645 15.6645 16.0157 16.0157 16.1321 16.1321 16.2170 16.2170 16.4388 16.4388 16.5732 16.5732 16.9458 16.9458 17.1539 17.1539 17.1708 17.1708 17.2022 17.2022 17.2932 17.2932 17.4546 17.4546 17.5914 17.5914 17.7381 17.7381 17.8893 17.8893 18.0601 18.0601 18.3526 18.3526 18.5215 18.5215 18.5481 18.5481 18.6789 18.6789 18.7509 18.7509 19.0732 19.0732 19.3409 19.3409 19.4275 19.4275 19.5563 19.5563 19.6352 19.6352 19.8256 19.8256 19.8532 19.8532 19.9211 19.9211 20.0564 20.0564 20.3190 20.3190 20.5642 20.5642 20.6012 20.6012 20.7594 20.7594 20.8847 20.8847 20.9840 20.9840 21.1069 21.1069 21.1842 21.1842 21.2808 21.2808 21.5031 21.5031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9238 0.9238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6305 ( 10452 PWs) bands (ev): -36.7220 -36.7220 -36.7095 -36.7095 -36.7089 -36.7089 -36.7054 -36.7054 -36.7009 -36.7009 -36.7009 -36.7009 -35.9806 -35.9806 -35.9803 -35.9803 -35.8583 -35.8583 -35.8581 -35.8581 -14.2879 -14.2879 -14.2745 -14.2745 -14.2719 -14.2719 -14.2502 -14.2502 -14.2467 -14.2467 -14.2065 -14.2065 -13.6836 -13.6836 -13.6833 -13.6833 -13.5007 -13.5007 -13.4953 -13.4953 -12.3333 -12.3333 -12.3284 -12.3284 -12.2056 -12.2056 -12.1841 -12.1841 -12.1675 -12.1675 -12.1549 -12.1549 -12.1470 -12.1470 -12.0921 -12.0921 -12.0524 -12.0524 -12.0251 -12.0251 -12.0186 -12.0186 -11.9740 -11.9740 -11.7287 -11.7287 -11.7241 -11.7241 -11.5040 -11.5040 -11.4996 -11.4996 -11.3965 -11.3965 -11.3956 -11.3956 -11.2546 -11.2546 -11.2535 -11.2535 -1.0238 -1.0238 -0.7902 -0.7902 11.7774 11.7774 12.0342 12.0342 12.0647 12.0647 12.1304 12.1304 12.2365 12.2365 12.2823 12.2823 12.4155 12.4155 12.7054 12.7054 12.8033 12.8033 12.8284 12.8284 12.9777 12.9777 13.0686 13.0686 13.1517 13.1517 13.3049 13.3049 13.3396 13.3396 13.3938 13.3938 13.4030 13.4030 13.4735 13.4735 13.5083 13.5083 13.5745 13.5745 13.7805 13.7805 13.8534 13.8534 14.0227 14.0227 14.1749 14.1749 14.2695 14.2695 14.3478 14.3478 14.3854 14.3854 14.4368 14.4368 14.5209 14.5209 14.6438 14.6438 14.7219 14.7219 14.8492 14.8492 14.9930 14.9930 15.0474 15.0474 15.1682 15.1682 15.3251 15.3251 15.3381 15.3381 15.5386 15.5386 15.6272 15.6272 15.6899 15.6899 15.9804 15.9804 16.0449 16.0449 16.4312 16.4312 16.5677 16.5677 16.8156 16.8156 16.8780 16.8780 17.0342 17.0342 17.1208 17.1208 17.4022 17.4022 17.4873 17.4873 17.8210 17.8210 18.0192 18.0192 18.0607 18.0607 18.3881 18.3881 18.4891 18.4891 18.5217 18.5217 18.5785 18.5785 18.6704 18.6704 18.8832 18.8832 19.1181 19.1181 19.1932 19.1932 19.2448 19.2448 19.2808 19.2808 19.6330 19.6330 19.6720 19.6720 19.7203 19.7203 19.8484 19.8484 20.1616 20.1616 20.1770 20.1770 20.3372 20.3372 20.4332 20.4332 20.4968 20.4968 20.5276 20.5276 20.5995 20.5995 21.0089 21.0089 21.0344 21.0344 21.1252 21.1252 21.1896 21.1896 21.2414 21.2414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 10469 PWs) bands (ev): -36.7407 -36.7407 -36.7190 -36.7190 -36.7186 -36.7186 -36.6919 -36.6919 -36.6918 -36.6918 -36.6870 -36.6870 -36.1134 -36.1134 -36.1128 -36.1128 -35.7179 -35.7179 -35.7176 -35.7176 -14.3080 -14.3080 -14.2961 -14.2961 -14.2926 -14.2926 -14.2601 -14.2601 -14.2141 -14.2141 -14.1576 -14.1576 -14.0690 -14.0690 -14.0648 -14.0648 -13.4309 -13.4309 -13.4198 -13.4198 -12.2915 -12.2915 -12.2866 -12.2866 -12.2492 -12.2492 -12.2396 -12.2396 -12.2067 -12.2067 -12.1455 -12.1455 -12.1370 -12.1370 -12.1345 -12.1345 -12.0583 -12.0583 -12.0309 -12.0309 -12.0249 -12.0249 -12.0125 -12.0125 -11.9579 -11.9579 -11.9551 -11.9551 -11.6204 -11.6204 -11.6110 -11.6110 -11.2754 -11.2754 -11.2723 -11.2723 -10.5102 -10.5102 -10.5083 -10.5083 -1.2647 -1.2647 -0.5017 -0.5017 10.8786 10.8786 11.1189 11.1189 11.2947 11.2947 12.0679 12.0679 12.5188 12.5188 12.5587 12.5587 12.6187 12.6187 12.6259 12.6259 12.6664 12.6664 12.8746 12.8746 12.9874 12.9874 13.0639 13.0639 13.2623 13.2623 13.3009 13.3009 13.3638 13.3638 13.4254 13.4254 13.4926 13.4926 13.6239 13.6239 13.7023 13.7023 13.7418 13.7418 13.8168 13.8168 13.8407 13.8407 14.0576 14.0576 14.1658 14.1658 14.2339 14.2339 14.2810 14.2810 14.3979 14.3979 14.4823 14.4823 14.5559 14.5559 14.6284 14.6284 14.7453 14.7453 14.8134 14.8134 14.9100 14.9100 15.1343 15.1343 15.1483 15.1483 15.2503 15.2503 15.2975 15.2975 15.4267 15.4267 15.5800 15.5800 15.5973 15.5973 15.6819 15.6819 15.7138 15.7138 16.2165 16.2165 16.5039 16.5039 16.5610 16.5610 16.9259 16.9259 17.0493 17.0493 17.1427 17.1427 17.2488 17.2488 17.3660 17.3660 17.4604 17.4604 17.5474 17.5474 17.9551 17.9551 18.1650 18.1650 18.2005 18.2005 18.3000 18.3000 18.3868 18.3868 18.5378 18.5378 18.6053 18.6053 18.6276 18.6276 18.9156 18.9156 19.1035 19.1035 19.1818 19.1818 19.2605 19.2605 19.7940 19.7940 19.8670 19.8670 19.9877 19.9877 20.1348 20.1348 20.1892 20.1892 20.2745 20.2745 20.6259 20.6259 20.6564 20.6564 20.7722 20.7722 20.8540 20.8540 21.0015 21.0015 21.1683 21.1683 21.4114 21.4114 21.4155 21.4155 21.5276 21.5276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3152 ( 10467 PWs) bands (ev): -36.7354 -36.7354 -36.7163 -36.7163 -36.7158 -36.7158 -36.6944 -36.6944 -36.6943 -36.6943 -36.6922 -36.6922 -36.0771 -36.0771 -36.0766 -36.0766 -35.7571 -35.7571 -35.7570 -35.7570 -14.3006 -14.3006 -14.2895 -14.2895 -14.2828 -14.2828 -14.2640 -14.2640 -14.2236 -14.2236 -14.1709 -14.1709 -13.9452 -13.9452 -13.9422 -13.9422 -13.4401 -13.4401 -13.4305 -13.4305 -12.3108 -12.3108 -12.3028 -12.3028 -12.2376 -12.2376 -12.2311 -12.2311 -12.1810 -12.1810 -12.1536 -12.1536 -12.1408 -12.1408 -12.0840 -12.0840 -12.0723 -12.0723 -12.0179 -12.0179 -12.0130 -12.0130 -11.9822 -11.9822 -11.9574 -11.9574 -11.9267 -11.9267 -11.5887 -11.5887 -11.5803 -11.5803 -11.3092 -11.3092 -11.3071 -11.3071 -10.7357 -10.7357 -10.7346 -10.7346 -1.1999 -1.1999 -0.5849 -0.5849 11.1517 11.1517 11.4347 11.4347 11.5123 11.5123 12.1504 12.1504 12.3187 12.3187 12.3710 12.3710 12.6029 12.6029 12.6472 12.6472 12.7343 12.7343 12.9338 12.9338 13.0503 13.0503 13.1485 13.1485 13.1665 13.1665 13.2864 13.2864 13.3655 13.3655 13.4022 13.4022 13.5041 13.5041 13.5314 13.5314 13.6354 13.6354 13.7395 13.7395 13.8065 13.8065 13.8419 13.8419 13.9240 13.9240 14.0922 14.0922 14.1637 14.1637 14.3358 14.3358 14.4451 14.4451 14.5084 14.5084 14.6038 14.6038 14.6468 14.6468 14.7462 14.7462 14.8193 14.8193 14.9834 14.9834 15.1129 15.1129 15.1809 15.1809 15.2827 15.2827 15.3765 15.3765 15.5184 15.5184 15.5630 15.5630 15.7056 15.7056 15.9021 15.9021 16.0631 16.0631 16.3966 16.3966 16.5284 16.5284 16.7934 16.7934 16.9234 16.9234 17.0146 17.0146 17.1149 17.1149 17.2259 17.2259 17.3431 17.3431 17.4701 17.4701 17.5305 17.5305 17.7319 17.7319 17.8177 17.8177 18.1010 18.1010 18.2338 18.2338 18.4652 18.4652 18.5641 18.5641 18.6786 18.6786 18.7852 18.7852 19.1379 19.1379 19.2608 19.2608 19.4498 19.4498 19.4985 19.4985 19.6279 19.6279 19.6938 19.6938 19.9154 19.9154 19.9881 19.9881 20.2337 20.2337 20.3654 20.3654 20.4676 20.4676 20.5183 20.5183 20.7729 20.7729 20.8754 20.8754 20.9266 20.9266 21.1420 21.1420 21.2373 21.2373 21.3744 21.3744 21.5001 21.5001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.4938 0.4938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.6305 ( 10477 PWs) bands (ev): -36.7220 -36.7220 -36.7094 -36.7094 -36.7091 -36.7091 -36.7054 -36.7054 -36.7010 -36.7010 -36.7010 -36.7010 -35.9806 -35.9806 -35.9803 -35.9803 -35.8585 -35.8585 -35.8583 -35.8583 -14.2879 -14.2879 -14.2747 -14.2747 -14.2717 -14.2717 -14.2501 -14.2501 -14.2467 -14.2467 -14.2065 -14.2065 -13.6836 -13.6836 -13.6833 -13.6833 -13.5007 -13.5007 -13.4953 -13.4953 -12.3333 -12.3333 -12.3285 -12.3285 -12.2057 -12.2057 -12.1839 -12.1839 -12.1676 -12.1676 -12.1551 -12.1551 -12.1468 -12.1468 -12.0922 -12.0922 -12.0524 -12.0524 -12.0251 -12.0251 -12.0186 -12.0186 -11.9740 -11.9740 -11.7286 -11.7286 -11.7242 -11.7242 -11.5044 -11.5044 -11.4992 -11.4992 -11.3966 -11.3966 -11.3954 -11.3954 -11.2546 -11.2546 -11.2535 -11.2535 -1.0238 -1.0238 -0.7902 -0.7902 11.8057 11.8057 11.9762 11.9762 12.0911 12.0911 12.1255 12.1255 12.2039 12.2039 12.2468 12.2468 12.5194 12.5194 12.6850 12.6850 12.8136 12.8136 12.8720 12.8720 12.8843 12.8843 13.1028 13.1028 13.1724 13.1724 13.2856 13.2856 13.3190 13.3190 13.3460 13.3460 13.4317 13.4317 13.4972 13.4972 13.5847 13.5847 13.6621 13.6621 13.7612 13.7612 13.8687 13.8687 13.9372 13.9372 14.0200 14.0200 14.2752 14.2752 14.3189 14.3189 14.4136 14.4136 14.4375 14.4375 14.5218 14.5218 14.6297 14.6297 14.8035 14.8035 14.8687 14.8687 14.9797 14.9797 15.0496 15.0496 15.1041 15.1041 15.2817 15.2817 15.3959 15.3959 15.5416 15.5416 15.6356 15.6356 15.7638 15.7638 16.0072 16.0072 16.1144 16.1144 16.3904 16.3904 16.5313 16.5313 16.7781 16.7781 16.8818 16.8818 16.9799 16.9799 17.1644 17.1644 17.2877 17.2877 17.7296 17.7296 17.8204 17.8204 17.9574 17.9574 18.0862 18.0862 18.2284 18.2284 18.4747 18.4747 18.4978 18.4978 18.5946 18.5946 18.8034 18.8034 18.8965 18.8965 19.0486 19.0486 19.1388 19.1388 19.2218 19.2218 19.2654 19.2654 19.5290 19.5290 19.6215 19.6215 19.8255 19.8255 19.9844 19.9844 20.0611 20.0611 20.1858 20.1858 20.3372 20.3372 20.4905 20.4905 20.5316 20.5316 20.6622 20.6622 20.7977 20.7977 20.9099 20.9099 20.9667 20.9667 21.0388 21.0388 21.1512 21.1512 21.2172 21.2172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2043 0.2043 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.7849 ev ! total energy = -1637.22752061 Ry Harris-Foulkes estimate = -1637.22752062 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -57.94508992 Ry hartree contribution = 184.84984383 Ry xc contribution = -343.24864709 Ry ewald contribution = -1420.88276174 Ry smearing contrib. (-TS) = -0.00086570 Ry convergence has been achieved in 15 iterations Writing output data file Nb5Pt3O.save init_run : 13.92s CPU 14.38s WALL ( 1 calls) electrons : 490.96s CPU 495.44s WALL ( 1 calls) Called by init_run: wfcinit : 12.22s CPU 12.54s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 438.46s CPU 440.72s WALL ( 15 calls) sum_band : 48.41s CPU 49.55s WALL ( 15 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 16 calls) v_h : 0.01s CPU 0.02s WALL ( 16 calls) v_xc : 0.20s CPU 0.20s WALL ( 16 calls) newd : 3.72s CPU 4.80s WALL ( 16 calls) mix_rho : 0.18s CPU 0.18s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.25s WALL ( 372 calls) cegterg : 431.64s CPU 433.83s WALL ( 180 calls) Called by sum_band: sum_band:bec : 4.04s CPU 4.08s WALL ( 180 calls) addusdens : 1.38s CPU 2.21s WALL ( 15 calls) Called by *egterg: h_psi : 228.75s CPU 230.59s WALL ( 875 calls) s_psi : 22.24s CPU 22.28s WALL ( 875 calls) g_psi : 0.14s CPU 0.15s WALL ( 683 calls) cdiaghg : 158.64s CPU 158.98s WALL ( 863 calls) cegterg:over : 15.01s CPU 15.00s WALL ( 683 calls) cegterg:upda : 8.11s CPU 8.14s WALL ( 683 calls) cegterg:last : 3.17s CPU 3.20s WALL ( 180 calls) cdiaghg:chol : 5.94s CPU 5.92s WALL ( 863 calls) cdiaghg:inve : 5.39s CPU 5.42s WALL ( 863 calls) cdiaghg:para : 12.11s CPU 12.14s WALL ( 1726 calls) Called by h_psi: h_psi:vloc : 193.56s CPU 195.35s WALL ( 875 calls) h_psi:vnl : 34.96s CPU 35.03s WALL ( 875 calls) add_vuspsi : 17.05s CPU 17.13s WALL ( 875 calls) General routines calbec : 24.39s CPU 24.36s WALL ( 1055 calls) fft : 0.86s CPU 0.86s WALL ( 480 calls) ffts : 0.13s CPU 0.14s WALL ( 124 calls) fftw : 222.99s CPU 225.05s WALL ( 568848 calls) interpolate : 0.39s CPU 0.39s WALL ( 124 calls) Parallel routines fft_scatter : 177.76s CPU 179.93s WALL ( 569452 calls) PWSCF : 8m40.31s CPU 8m49.06s WALL This run was terminated on: 8:17:39 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=