Program PWSCF v.5.4.0 starts on 22Mar2017 at 6:15:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 21 6 2274 1125 166 Max 35 22 8 2279 1154 174 Sum 2491 1561 439 163845 81931 12203 bravais-lattice index = 14 lattice parameter (alat) = 10.6696 a.u. unit-cell volume = 1720.0041 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 10.669582 celldm(2)= 1.000000 celldm(3)= 1.635146 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 1.635146 ) 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 0.611566 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 ) ( -0.8175732 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8175732 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8175732 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8175732 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 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 ) ( -0.8175732 ) isym = 10 inv. 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 ) ( -0.8175732 ) isym = 11 inv. 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 inv. 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 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 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 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 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 0.2038553), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2038553), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2038553), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2038553), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2038553), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2038553), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2038553), 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: 163845 G-vectors FFT dimensions: ( 64, 64, 100) Smooth grid: 81931 G-vectors FFT dimensions: ( 50, 50, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 304, 154) NL pseudopotentials 0.86 Mb ( 152, 372) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2279) G-vector shells 0.01 Mb ( 1038) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 304, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.75 Mb ( 372, 2, 154) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 127.92357, renormalised to 128.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 total cpu time spent up to now is 24.2 secs total energy = -843.98879673 Ry Harris-Foulkes estimate = -845.16231958 Ry estimated scf accuracy < 1.63210130 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 5.6 total cpu time spent up to now is 40.0 secs total energy = -844.42563508 Ry Harris-Foulkes estimate = -845.02420865 Ry estimated scf accuracy < 1.17556600 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-04, avg # of iterations = 2.0 total cpu time spent up to now is 50.9 secs total energy = -844.67262774 Ry Harris-Foulkes estimate = -844.67299323 Ry estimated scf accuracy < 0.00790896 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-06, avg # of iterations = 8.7 total cpu time spent up to now is 73.0 secs total energy = -844.67514114 Ry Harris-Foulkes estimate = -844.67543771 Ry estimated scf accuracy < 0.00057972 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-07, avg # of iterations = 2.2 total cpu time spent up to now is 84.3 secs total energy = -844.67521071 Ry Harris-Foulkes estimate = -844.67521877 Ry estimated scf accuracy < 0.00004438 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-08, avg # of iterations = 2.0 total cpu time spent up to now is 94.5 secs total energy = -844.67521497 Ry Harris-Foulkes estimate = -844.67521550 Ry estimated scf accuracy < 0.00000595 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 106.6 secs total energy = -844.67521630 Ry Harris-Foulkes estimate = -844.67521673 Ry estimated scf accuracy < 0.00000110 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-10, avg # of iterations = 2.0 total cpu time spent up to now is 117.8 secs total energy = -844.67521650 Ry Harris-Foulkes estimate = -844.67521657 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-11, avg # of iterations = 2.0 total cpu time spent up to now is 128.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10203 PWs) bands (ev): -24.4571 -24.4571 -24.4482 -24.4482 -24.2591 -24.2591 -24.2563 -24.2563 -20.5772 -20.5772 -20.5646 -20.5646 -19.2852 -19.2852 -19.2833 -19.2833 -19.2764 -19.2764 -19.2616 -19.2616 -19.2597 -19.2597 -19.2226 -19.2226 -18.7105 -18.7105 -18.7105 -18.7105 -18.6848 -18.6848 -18.6847 -18.6847 -8.1904 -8.1904 -8.1710 -8.1710 -7.9790 -7.9790 -7.9714 -7.9714 -7.9418 -7.9418 -7.9239 -7.9239 -7.9138 -7.9138 -7.9076 -7.9076 -7.7354 -7.7354 -7.7192 -7.7192 -7.7125 -7.7125 -7.6603 -7.6603 -4.6770 -4.6770 -4.4957 -4.4957 -2.6203 -2.6203 -2.5763 -2.5763 -2.4877 -2.4877 -2.4843 -2.4843 -2.4350 -2.4350 -2.4290 -2.4290 -1.2980 -1.2980 -1.2885 -1.2885 -1.2758 -1.2758 -1.2698 -1.2698 -1.2676 -1.2676 -1.2553 -1.2553 -0.5672 -0.5672 -0.5638 -0.5638 -0.4516 -0.4516 -0.4463 -0.4463 0.0509 0.0509 0.3095 0.3095 0.3172 0.3172 0.4005 0.4005 0.4728 0.4728 0.4744 0.4744 0.5033 0.5033 0.5419 0.5419 0.5686 0.5686 0.5752 0.5752 0.6197 0.6197 0.7085 0.7085 1.2272 1.2272 1.2646 1.2646 1.2818 1.2818 1.3199 1.3199 1.3513 1.3513 1.3607 1.3607 8.9006 8.9006 11.0939 11.0939 11.2990 11.2990 11.8364 11.8364 11.8377 11.8377 11.9399 11.9399 11.9416 11.9416 11.9687 11.9687 12.8876 12.8876 12.8888 12.8888 12.9266 12.9266 12.9271 12.9271 13.5842 13.5842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2039 ( 10221 PWs) bands (ev): -24.4549 -24.4549 -24.4504 -24.4504 -24.2584 -24.2584 -24.2570 -24.2570 -20.5741 -20.5741 -20.5679 -20.5679 -19.2794 -19.2794 -19.2776 -19.2776 -19.2677 -19.2677 -19.2658 -19.2658 -19.2629 -19.2629 -19.2360 -19.2360 -18.7038 -18.7038 -18.7038 -18.7038 -18.6910 -18.6910 -18.6910 -18.6910 -8.1832 -8.1832 -8.1735 -8.1735 -7.9798 -7.9798 -7.9766 -7.9766 -7.9328 -7.9328 -7.9156 -7.9156 -7.9153 -7.9153 -7.9102 -7.9102 -7.7319 -7.7319 -7.7238 -7.7238 -7.7058 -7.7058 -7.6794 -7.6794 -4.6344 -4.6344 -4.5438 -4.5438 -2.6028 -2.6028 -2.5804 -2.5804 -2.4758 -2.4758 -2.4717 -2.4717 -2.4495 -2.4495 -2.4441 -2.4441 -1.3087 -1.3087 -1.3062 -1.3062 -1.2743 -1.2743 -1.2714 -1.2714 -1.2655 -1.2655 -1.2595 -1.2595 -0.5371 -0.5371 -0.5355 -0.5355 -0.4799 -0.4799 -0.4772 -0.4772 0.2191 0.2191 0.3590 0.3590 0.3680 0.3680 0.4212 0.4212 0.4420 0.4420 0.4453 0.4453 0.4729 0.4729 0.5234 0.5234 0.5490 0.5490 0.5836 0.5836 0.5843 0.5843 0.6053 0.6053 1.2506 1.2506 1.2824 1.2824 1.2962 1.2962 1.2963 1.2963 1.3268 1.3268 1.3362 1.3362 9.2380 9.2380 10.1093 10.1093 11.9633 11.9633 11.9651 11.9651 11.9666 11.9666 12.0328 12.0328 12.0345 12.0345 12.0415 12.0415 12.6732 12.6732 12.6734 12.6734 12.7130 12.7130 12.7138 12.7138 13.6582 13.6585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10233 PWs) bands (ev): -24.4552 -24.4552 -24.4474 -24.4474 -24.2584 -24.2584 -24.2555 -24.2555 -20.5774 -20.5774 -20.5647 -20.5647 -19.2926 -19.2920 -19.2867 -19.2866 -19.2721 -19.2713 -19.2655 -19.2654 -19.2612 -19.2611 -19.2199 -19.2195 -18.7167 -18.7167 -18.7105 -18.7105 -18.6919 -18.6919 -18.6833 -18.6833 -8.1814 -8.1691 -8.1667 -8.1620 -7.9858 -7.9788 -7.9762 -7.9728 -7.9268 -7.9219 -7.9147 -7.9103 -7.9004 -7.8952 -7.8902 -7.8797 -7.7212 -7.7198 -7.7130 -7.7129 -7.7083 -7.7030 -7.6599 -7.6527 -4.6300 -4.6286 -4.4735 -4.4731 -2.5761 -2.5760 -2.5410 -2.5389 -2.5124 -2.5093 -2.4829 -2.4828 -2.4479 -2.4474 -2.4267 -2.4267 -1.3412 -1.3336 -1.3153 -1.3152 -1.2872 -1.2836 -1.2618 -1.2612 -1.2571 -1.2538 -1.2425 -1.2391 -0.6112 -0.6067 -0.5640 -0.5639 -0.5193 -0.5176 -0.4512 -0.4510 0.1301 0.1318 0.3081 0.3084 0.3122 0.3204 0.3531 0.3607 0.4261 0.4292 0.4554 0.4558 0.4578 0.4612 0.4743 0.4762 0.5059 0.5089 0.5433 0.5445 0.5777 0.5783 0.6803 0.6807 1.1967 1.2025 1.2325 1.2349 1.2640 1.2733 1.2913 1.2946 1.3191 1.3222 1.3436 1.3498 9.2016 9.2017 11.2752 11.2760 11.4584 11.4592 11.9170 11.9188 11.9713 11.9714 12.0210 12.0211 12.0531 12.0536 12.0672 12.0688 12.7172 12.7177 12.9187 12.9225 13.0283 13.0289 13.0894 13.0898 13.3397 13.3418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2039 ( 10252 PWs) bands (ev): -24.4532 -24.4532 -24.4493 -24.4493 -24.2577 -24.2577 -24.2562 -24.2562 -20.5744 -20.5744 -20.5680 -20.5680 -19.2869 -19.2868 -19.2806 -19.2805 -19.2752 -19.2749 -19.2678 -19.2678 -19.2557 -19.2556 -19.2316 -19.2314 -18.7104 -18.7104 -18.7034 -18.7034 -18.6980 -18.6980 -18.6899 -18.6899 -8.1758 -8.1685 -8.1656 -8.1620 -7.9858 -7.9825 -7.9783 -7.9764 -7.9201 -7.9191 -7.9120 -7.9063 -7.9022 -7.8930 -7.8873 -7.8796 -7.7177 -7.7170 -7.7143 -7.7142 -7.7012 -7.6982 -7.6759 -7.6718 -4.5931 -4.5920 -4.5149 -4.5143 -2.5632 -2.5631 -2.5448 -2.5441 -2.4961 -2.4949 -2.4699 -2.4697 -2.4638 -2.4637 -2.4417 -2.4416 -1.3618 -1.3587 -1.3476 -1.3453 -1.2621 -1.2607 -1.2562 -1.2549 -1.2497 -1.2486 -1.2419 -1.2378 -0.5819 -0.5787 -0.5368 -0.5367 -0.5329 -0.5328 -0.4807 -0.4805 0.2058 0.2084 0.3520 0.3626 0.3722 0.3749 0.3782 0.3832 0.3965 0.3992 0.4101 0.4119 0.4457 0.4463 0.4717 0.4727 0.4831 0.4852 0.5511 0.5526 0.5601 0.5606 0.6066 0.6069 1.2134 1.2155 1.2473 1.2489 1.2546 1.2595 1.2893 1.2923 1.3006 1.3018 1.3328 1.3361 9.5169 9.5170 10.3389 10.3389 11.9627 11.9627 12.0001 12.0019 12.0795 12.0798 12.1375 12.1378 12.1888 12.1916 12.2199 12.2200 12.5917 12.5919 12.6730 12.6763 12.8018 12.8019 12.8759 12.8761 13.5053 13.5057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10253 PWs) bands (ev): -24.4514 -24.4514 -24.4458 -24.4458 -24.2569 -24.2569 -24.2539 -24.2539 -20.5775 -20.5775 -20.5654 -20.5654 -19.3052 -19.3048 -19.2918 -19.2917 -19.2874 -19.2870 -19.2627 -19.2626 -19.2490 -19.2488 -19.2169 -19.2165 -18.7274 -18.7274 -18.7104 -18.7104 -18.7087 -18.7087 -18.6806 -18.6806 -8.1541 -8.1528 -8.1496 -8.1379 -7.9834 -7.9786 -7.9763 -7.9734 -7.9042 -7.9025 -7.8961 -7.8842 -7.8646 -7.8557 -7.8506 -7.8376 -7.7125 -7.7106 -7.6926 -7.6871 -7.6805 -7.6766 -7.6556 -7.6415 -4.5250 -4.5236 -4.4329 -4.4324 -2.6080 -2.6077 -2.5366 -2.5364 -2.4771 -2.4770 -2.4275 -2.4273 -2.4179 -2.4167 -2.3997 -2.3986 -1.4465 -1.4426 -1.4177 -1.4158 -1.2618 -1.2543 -1.2343 -1.2339 -1.2142 -1.2114 -1.1976 -1.1958 -0.7023 -0.6958 -0.6483 -0.6455 -0.5545 -0.5543 -0.4537 -0.4533 0.2078 0.2178 0.2366 0.2393 0.2405 0.2462 0.2880 0.2885 0.3084 0.3111 0.3189 0.3211 0.3350 0.3383 0.4334 0.4338 0.5054 0.5073 0.5311 0.5338 0.5619 0.5654 0.6075 0.6079 1.1301 1.1349 1.1608 1.1623 1.2068 1.2161 1.2546 1.2576 1.2899 1.2930 1.3206 1.3267 9.9816 9.9819 11.6674 11.6690 11.7781 11.7784 11.8694 11.8703 12.2272 12.2278 12.2585 12.2589 12.2636 12.2638 12.3366 12.3372 12.4178 12.4185 12.9707 12.9729 13.1795 13.1798 13.2915 13.2920 13.3946 13.3948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2039 ( 10270 PWs) bands (ev): -24.4500 -24.4500 -24.4472 -24.4472 -24.2561 -24.2561 -24.2546 -24.2546 -20.5746 -20.5746 -20.5686 -20.5686 -19.3017 -19.3015 -19.2928 -19.2925 -19.2846 -19.2846 -19.2702 -19.2702 -19.2396 -19.2395 -19.2235 -19.2233 -18.7231 -18.7231 -18.7137 -18.7137 -18.7026 -18.7026 -18.6878 -18.6878 -8.1531 -8.1523 -8.1463 -8.1404 -7.9824 -7.9788 -7.9784 -7.9757 -7.9011 -7.9006 -7.8977 -7.8904 -7.8602 -7.8532 -7.8500 -7.8407 -7.7038 -7.7027 -7.6915 -7.6884 -7.6779 -7.6758 -7.6633 -7.6546 -4.5029 -4.5018 -4.4569 -4.4562 -2.5927 -2.5925 -2.5573 -2.5572 -2.4624 -2.4623 -2.4330 -2.4330 -2.4186 -2.4179 -2.4052 -2.4047 -1.4531 -1.4512 -1.4290 -1.4276 -1.2348 -1.2318 -1.2244 -1.2214 -1.2139 -1.2125 -1.2028 -1.1990 -0.6809 -0.6774 -0.6511 -0.6501 -0.5314 -0.5313 -0.4818 -0.4815 0.1403 0.1447 0.1844 0.1851 0.2550 0.2572 0.2909 0.2909 0.3181 0.3194 0.3663 0.3710 0.3933 0.3966 0.4700 0.4700 0.4938 0.4942 0.5260 0.5284 0.5365 0.5374 0.5968 0.5970 1.1413 1.1433 1.1749 1.1776 1.1843 1.1855 1.2271 1.2280 1.3071 1.3081 1.3253 1.3281 10.2402 10.2405 10.9229 10.9229 11.8938 11.8939 12.0525 12.0538 12.2511 12.2534 12.3118 12.3121 12.3209 12.3224 12.3793 12.3797 12.6044 12.6047 12.8290 12.8304 13.0589 13.0589 13.2623 13.2625 13.3577 13.3579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10236 PWs) bands (ev): -24.4495 -24.4495 -24.4450 -24.4450 -24.2560 -24.2560 -24.2532 -24.2532 -20.5773 -20.5773 -20.5660 -20.5660 -19.3085 -19.3085 -19.2990 -19.2990 -19.2939 -19.2939 -19.2634 -19.2634 -19.2354 -19.2354 -19.2191 -19.2191 -18.7304 -18.7304 -18.7200 -18.7200 -18.7103 -18.7103 -18.6793 -18.6793 -8.1443 -8.1443 -8.1323 -8.1323 -7.9773 -7.9773 -7.9747 -7.9747 -7.8922 -7.8922 -7.8839 -7.8839 -7.8434 -7.8434 -7.8216 -7.8216 -7.7096 -7.7096 -7.6721 -7.6721 -7.6645 -7.6645 -7.6461 -7.6461 -4.4560 -4.4560 -4.4251 -4.4251 -2.6395 -2.6395 -2.5637 -2.5637 -2.4739 -2.4739 -2.4131 -2.4131 -2.3596 -2.3596 -2.3407 -2.3407 -1.4912 -1.4912 -1.4838 -1.4838 -1.2361 -1.2361 -1.2194 -1.2194 -1.1869 -1.1869 -1.1696 -1.1696 -0.7347 -0.7347 -0.7286 -0.7286 -0.5451 -0.5451 -0.4531 -0.4531 0.1198 0.1198 0.1211 0.1211 0.1815 0.1815 0.2455 0.2455 0.2896 0.2896 0.3387 0.3387 0.3830 0.3830 0.4309 0.4309 0.4812 0.4812 0.5249 0.5249 0.5435 0.5435 0.5915 0.5915 1.0929 1.0929 1.1243 1.1243 1.1803 1.1803 1.2279 1.2279 1.3015 1.3015 1.3057 1.3057 10.8139 10.8139 11.1758 11.1758 11.9100 11.9100 12.0061 12.0061 12.2022 12.2022 12.3740 12.3740 12.3876 12.3876 12.6025 12.6025 12.7369 12.7369 12.8476 12.8476 13.0060 13.0060 13.2835 13.2835 13.5375 13.5376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2039 ( 10280 PWs) bands (ev): -24.4484 -24.4484 -24.4461 -24.4461 -24.2553 -24.2553 -24.2539 -24.2539 -20.5746 -20.5746 -20.5690 -20.5690 -19.3075 -19.3075 -19.3027 -19.3027 -19.2866 -19.2866 -19.2714 -19.2714 -19.2293 -19.2293 -19.2212 -19.2212 -18.7284 -18.7284 -18.7231 -18.7231 -18.7022 -18.7022 -18.6867 -18.6867 -8.1413 -8.1413 -8.1353 -8.1353 -7.9768 -7.9768 -7.9752 -7.9752 -7.8914 -7.8914 -7.8874 -7.8874 -7.8388 -7.8388 -7.8282 -7.8282 -7.6993 -7.6993 -7.6809 -7.6809 -7.6582 -7.6582 -7.6491 -7.6491 -4.4484 -4.4484 -4.4329 -4.4329 -2.6250 -2.6250 -2.5875 -2.5875 -2.4584 -2.4584 -2.4280 -2.4280 -2.3560 -2.3560 -2.3466 -2.3466 -1.4865 -1.4865 -1.4783 -1.4783 -1.2168 -1.2168 -1.2060 -1.2060 -1.1918 -1.1918 -1.1842 -1.1842 -0.7337 -0.7337 -0.7119 -0.7119 -0.5250 -0.5250 -0.4798 -0.4798 0.0581 0.0581 0.0814 0.0814 0.1972 0.1972 0.2292 0.2292 0.2860 0.2860 0.3461 0.3461 0.4011 0.4011 0.4802 0.4802 0.4982 0.4982 0.5281 0.5281 0.5452 0.5452 0.5824 0.5824 1.1032 1.1032 1.1422 1.1422 1.1502 1.1502 1.1969 1.1969 1.3155 1.3155 1.3181 1.3181 11.0120 11.0120 11.3078 11.3078 11.5602 11.5602 11.6810 11.6810 12.2742 12.2742 12.4240 12.4240 12.4258 12.4258 12.5305 12.5305 12.7949 12.7949 12.8412 12.8412 13.1692 13.1692 13.3765 13.3766 13.4994 13.4995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10278 PWs) bands (ev): -24.4523 -24.4523 -24.4462 -24.4462 -24.2572 -24.2572 -24.2543 -24.2543 -20.5773 -20.5773 -20.5655 -20.5654 -19.2993 -19.2987 -19.2955 -19.2954 -19.2741 -19.2738 -19.2712 -19.2707 -19.2526 -19.2525 -19.2173 -19.2169 -18.7224 -18.7224 -18.7147 -18.7147 -18.6992 -18.6992 -18.6842 -18.6842 -8.1619 -8.1573 -8.1514 -8.1446 -7.9854 -7.9808 -7.9744 -7.9743 -7.9080 -7.9042 -7.8976 -7.8945 -7.8744 -7.8665 -7.8584 -7.8497 -7.7091 -7.7090 -7.6996 -7.6995 -7.6875 -7.6864 -7.6575 -7.6439 -4.5537 -4.5522 -4.4414 -4.4408 -2.5615 -2.5613 -2.5266 -2.5265 -2.4939 -2.4925 -2.4837 -2.4825 -2.4319 -2.4315 -2.4059 -2.4055 -1.4008 -1.3949 -1.3491 -1.3474 -1.3167 -1.3123 -1.2877 -1.2799 -1.2156 -1.2127 -1.1988 -1.1927 -0.6629 -0.6577 -0.6138 -0.6127 -0.5544 -0.5518 -0.4738 -0.4719 0.2307 0.2382 0.2464 0.2486 0.2933 0.2983 0.3040 0.3084 0.3251 0.3276 0.3358 0.3367 0.3925 0.3983 0.4555 0.4601 0.4954 0.4968 0.4983 0.4988 0.5401 0.5440 0.6293 0.6298 1.1504 1.1570 1.1788 1.1808 1.2394 1.2453 1.2589 1.2705 1.2872 1.2892 1.3163 1.3225 9.7422 9.7425 11.5753 11.5761 11.7220 11.7229 11.9422 11.9429 12.1731 12.1752 12.1975 12.1978 12.2264 12.2266 12.2535 12.2544 12.4671 12.4676 12.9672 12.9711 13.1216 13.1227 13.2824 13.2832 13.3559 13.3569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2039 ( 10272 PWs) bands (ev): -24.4508 -24.4508 -24.4477 -24.4477 -24.2565 -24.2565 -24.2550 -24.2550 -20.5745 -20.5745 -20.5685 -20.5685 -19.2950 -19.2948 -19.2911 -19.2908 -19.2793 -19.2792 -19.2751 -19.2750 -19.2435 -19.2434 -19.2253 -19.2250 -18.7175 -18.7175 -18.7103 -18.7103 -18.7017 -18.7017 -18.6909 -18.6909 -8.1598 -8.1575 -8.1488 -8.1454 -7.9847 -7.9816 -7.9772 -7.9763 -7.9073 -7.9030 -7.8975 -7.8960 -7.8692 -7.8634 -7.8581 -7.8524 -7.7039 -7.7012 -7.6970 -7.6969 -7.6861 -7.6858 -7.6680 -7.6595 -4.5269 -4.5257 -4.4709 -4.4700 -2.5449 -2.5446 -2.5227 -2.5226 -2.5008 -2.5001 -2.4964 -2.4959 -2.4250 -2.4249 -2.4126 -2.4124 -1.4184 -1.4151 -1.3887 -1.3865 -1.2824 -1.2802 -1.2655 -1.2646 -1.2078 -1.2038 -1.1920 -1.1892 -0.6383 -0.6342 -0.6166 -0.6158 -0.5383 -0.5373 -0.5012 -0.5000 0.1818 0.1860 0.2350 0.2368 0.2989 0.3007 0.3033 0.3049 0.3566 0.3639 0.3904 0.3910 0.4227 0.4303 0.4567 0.4571 0.4806 0.4817 0.5067 0.5074 0.5103 0.5128 0.6020 0.6022 1.1584 1.1607 1.1805 1.1851 1.2232 1.2251 1.2563 1.2582 1.2928 1.2935 1.3172 1.3200 10.0188 10.0189 10.7479 10.7479 12.0062 12.0064 12.0888 12.0904 12.2455 12.2471 12.2679 12.2682 12.3325 12.3326 12.3374 12.3404 12.5512 12.5516 12.7876 12.7906 12.9414 12.9416 12.9877 12.9878 13.4245 13.4259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10311 PWs) bands (ev): -24.4495 -24.4495 -24.4450 -24.4450 -24.2557 -24.2557 -24.2535 -24.2535 -20.5760 -20.5760 -20.5673 -20.5673 -19.3071 -19.3068 -19.2984 -19.2981 -19.2882 -19.2877 -19.2715 -19.2712 -19.2372 -19.2369 -19.2193 -19.2189 -18.7262 -18.7262 -18.7178 -18.7178 -18.7092 -18.7092 -18.6856 -18.6856 -8.1453 -8.1423 -8.1379 -8.1274 -7.9803 -7.9788 -7.9745 -7.9709 -7.8942 -7.8906 -7.8778 -7.8757 -7.8503 -7.8440 -7.8281 -7.8207 -7.7028 -7.6968 -7.6795 -7.6748 -7.6682 -7.6663 -7.6570 -7.6420 -4.4637 -4.4631 -4.4178 -4.4174 -2.5990 -2.5989 -2.5332 -2.5327 -2.4932 -2.4916 -2.4563 -2.4545 -2.3694 -2.3687 -2.3585 -2.3576 -1.4531 -1.4498 -1.4281 -1.4256 -1.2999 -1.2936 -1.2522 -1.2488 -1.2191 -1.2076 -1.1821 -1.1723 -0.7038 -0.6993 -0.6804 -0.6759 -0.5716 -0.5701 -0.5057 -0.5046 0.1595 0.1608 0.1780 0.1796 0.2173 0.2182 0.2645 0.2680 0.2830 0.2858 0.3578 0.3627 0.3698 0.3754 0.4186 0.4217 0.4479 0.4570 0.4601 0.4655 0.5423 0.5516 0.5619 0.5674 1.1066 1.1105 1.1381 1.1419 1.1765 1.1826 1.2359 1.2444 1.2742 1.2780 1.2859 1.2919 10.6132 10.6135 11.5875 11.5882 11.9417 11.9424 12.0279 12.0284 12.1485 12.1494 12.3233 12.3251 12.4589 12.4601 12.5373 12.5383 12.5940 12.5948 12.9333 12.9335 12.9835 12.9841 13.2230 13.2237 13.5293 13.5311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2039 ( 10263 PWs) bands (ev): -24.4484 -24.4484 -24.4461 -24.4461 -24.2551 -24.2551 -24.2540 -24.2540 -20.5739 -20.5739 -20.5696 -20.5696 -19.3042 -19.3040 -19.2990 -19.2987 -19.2881 -19.2877 -19.2781 -19.2780 -19.2301 -19.2299 -19.2210 -19.2209 -18.7232 -18.7232 -18.7179 -18.7179 -18.7057 -18.7057 -18.6925 -18.6925 -8.1442 -8.1427 -8.1352 -8.1300 -7.9795 -7.9778 -7.9747 -7.9730 -7.8948 -7.8929 -7.8781 -7.8770 -7.8457 -7.8415 -7.8316 -7.8272 -7.6972 -7.6938 -7.6818 -7.6803 -7.6642 -7.6614 -7.6533 -7.6467 -4.4524 -4.4518 -4.4294 -4.4289 -2.5858 -2.5855 -2.5529 -2.5524 -2.4841 -2.4837 -2.4656 -2.4644 -2.3673 -2.3670 -2.3618 -2.3612 -1.4551 -1.4531 -1.4337 -1.4325 -1.2815 -1.2795 -1.2582 -1.2563 -1.1906 -1.1850 -1.1721 -1.1669 -0.6975 -0.6956 -0.6824 -0.6815 -0.5577 -0.5563 -0.5283 -0.5279 0.1196 0.1217 0.1367 0.1376 0.2218 0.2235 0.2484 0.2500 0.3041 0.3104 0.3381 0.3452 0.3803 0.3851 0.4337 0.4384 0.4569 0.4589 0.5053 0.5112 0.5233 0.5259 0.5864 0.5896 1.1074 1.1092 1.1336 1.1381 1.1733 1.1758 1.2202 1.2229 1.2874 1.2902 1.2974 1.2996 10.8269 10.8272 11.3844 11.3845 11.7204 11.7207 11.9911 11.9916 12.2265 12.2273 12.3720 12.3730 12.4569 12.4580 12.5147 12.5152 12.6795 12.6801 12.8547 12.8562 12.9276 12.9291 13.1248 13.1256 13.5212 13.5222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10296 PWs) bands (ev): -24.4486 -24.4486 -24.4446 -24.4446 -24.2542 -24.2542 -24.2542 -24.2542 -20.5718 -20.5717 -20.5717 -20.5717 -19.3097 -19.3097 -19.2893 -19.2893 -19.2879 -19.2871 -19.2858 -19.2858 -19.2271 -19.2267 -19.2267 -19.2263 -18.7233 -18.7233 -18.7131 -18.7131 -18.7131 -18.7131 -18.6941 -18.6941 -8.1397 -8.1397 -8.1264 -8.1264 -7.9774 -7.9774 -7.9765 -7.9679 -7.8869 -7.8869 -7.8652 -7.8605 -7.8462 -7.8462 -7.8221 -7.8122 -7.6847 -7.6847 -7.6713 -7.6713 -7.6677 -7.6596 -7.6596 -7.6528 -4.4214 -4.4214 -4.4210 -4.4205 -2.5405 -2.5405 -2.5208 -2.5208 -2.5148 -2.5124 -2.4998 -2.4998 -2.3566 -2.3558 -2.3558 -2.3550 -1.4047 -1.4047 -1.3732 -1.3732 -1.3682 -1.3521 -1.3114 -1.3113 -1.2209 -1.2056 -1.2056 -1.1918 -0.6420 -0.6420 -0.6312 -0.6301 -0.6301 -0.6212 -0.6097 -0.6097 0.2157 0.2194 0.2194 0.2231 0.2302 0.2302 0.2414 0.2509 0.2827 0.2827 0.2925 0.2925 0.3289 0.3289 0.4154 0.4154 0.4290 0.4383 0.4692 0.4738 0.4738 0.4776 0.5474 0.5474 1.1209 1.1273 1.1273 1.1389 1.1569 1.1569 1.2268 1.2452 1.2509 1.2509 1.2610 1.2610 11.1710 11.1710 11.6683 11.6683 11.6701 11.6704 12.1680 12.1680 12.2155 12.2184 12.2189 12.2189 12.6160 12.6160 12.7525 12.7525 12.7528 12.7548 12.8382 12.8382 12.8406 12.8415 13.0504 13.0504 13.5088 13.5102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2039 ( 10251 PWs) bands (ev): -24.4476 -24.4476 -24.4456 -24.4456 -24.2542 -24.2542 -24.2542 -24.2542 -20.5718 -20.5718 -20.5718 -20.5718 -19.3048 -19.3048 -19.2945 -19.2945 -19.2906 -19.2902 -19.2888 -19.2888 -19.2232 -19.2229 -19.2229 -19.2229 -18.7158 -18.7158 -18.7138 -18.7138 -18.7138 -18.7138 -18.7012 -18.7012 -8.1395 -8.1395 -8.1262 -8.1262 -7.9767 -7.9767 -7.9751 -7.9708 -7.8891 -7.8891 -7.8629 -7.8606 -7.8463 -7.8463 -7.8234 -7.8187 -7.6923 -7.6923 -7.6755 -7.6755 -7.6599 -7.6528 -7.6461 -7.6461 -4.4210 -4.4210 -4.4205 -4.4203 -2.5365 -2.5365 -2.5192 -2.5192 -2.5154 -2.5154 -2.5124 -2.5112 -2.3582 -2.3576 -2.3576 -2.3573 -1.3971 -1.3971 -1.3906 -1.3854 -1.3609 -1.3609 -1.3102 -1.3102 -1.1813 -1.1813 -1.1811 -1.1693 -0.6559 -0.6559 -0.6431 -0.6431 -0.6208 -0.6185 -0.6185 -0.6156 0.1844 0.1913 0.2055 0.2055 0.2374 0.2374 0.2442 0.2444 0.2589 0.2589 0.2864 0.2864 0.3601 0.3601 0.3665 0.3704 0.3816 0.3816 0.4919 0.4919 0.5660 0.5660 0.5662 0.5697 1.1039 1.1104 1.1108 1.1108 1.1839 1.1839 1.2391 1.2391 1.2487 1.2555 1.2672 1.2672 11.3579 11.3579 11.7882 11.7882 11.7896 11.7902 11.8317 11.8317 12.0960 12.0971 12.0971 12.0979 12.6552 12.6552 12.6562 12.6563 12.7101 12.7101 12.7396 12.7403 12.7403 12.7408 12.9213 12.9213 13.6277 13.6281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.1432 ev ! total energy = -844.67521652 Ry Harris-Foulkes estimate = -844.67521652 Ry estimated scf accuracy < 4.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -402.29280866 Ry hartree contribution = 269.53873347 Ry xc contribution = -174.23546242 Ry ewald contribution = -537.68567891 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2SiF6.save init_run : 9.38s CPU 5.19s WALL ( 1 calls) electrons : 177.45s CPU 120.81s WALL ( 1 calls) Called by init_run: wfcinit : 7.80s CPU 4.26s WALL ( 1 calls) potinit : 0.26s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 143.31s CPU 102.80s WALL ( 9 calls) sum_band : 29.79s CPU 15.63s WALL ( 9 calls) v_of_rho : 0.30s CPU 0.15s WALL ( 10 calls) v_h : 0.05s CPU 0.03s WALL ( 10 calls) v_xc : 0.24s CPU 0.12s WALL ( 10 calls) newd : 4.07s CPU 2.19s WALL ( 10 calls) mix_rho : 0.15s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.15s WALL ( 266 calls) cegterg : 139.90s CPU 101.01s WALL ( 126 calls) Called by sum_band: sum_band:bec : 3.70s CPU 1.90s WALL ( 126 calls) addusdens : 1.24s CPU 0.79s WALL ( 9 calls) Called by *egterg: h_psi : 96.36s CPU 60.48s WALL ( 628 calls) s_psi : 7.87s CPU 5.56s WALL ( 628 calls) g_psi : 0.08s CPU 0.06s WALL ( 488 calls) cdiaghg : 30.41s CPU 28.73s WALL ( 614 calls) cegterg:over : 3.90s CPU 3.90s WALL ( 488 calls) cegterg:upda : 3.66s CPU 2.84s WALL ( 488 calls) cegterg:last : 0.93s CPU 0.94s WALL ( 126 calls) cdiaghg:chol : 1.55s CPU 1.43s WALL ( 614 calls) cdiaghg:inve : 1.03s CPU 1.06s WALL ( 614 calls) cdiaghg:para : 2.42s CPU 2.26s WALL ( 1228 calls) Called by h_psi: h_psi:vloc : 80.93s CPU 49.80s WALL ( 628 calls) h_psi:vnl : 15.33s CPU 10.58s WALL ( 628 calls) add_vuspsi : 8.37s CPU 5.68s WALL ( 628 calls) General routines calbec : 10.82s CPU 6.88s WALL ( 754 calls) fft : 0.76s CPU 0.43s WALL ( 294 calls) ffts : 0.13s CPU 0.07s WALL ( 76 calls) fftw : 96.60s CPU 57.51s WALL ( 257164 calls) interpolate : 0.21s CPU 0.12s WALL ( 76 calls) Parallel routines fft_scatter : 57.99s CPU 36.73s WALL ( 257534 calls) PWSCF : 3m14.11s CPU 2m17.96s WALL This run was terminated on: 6:18: 0 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=