Program PWSCF v.5.4.0 starts on 22Mar2017 at 6: 9:34 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 35 35 9 2389 2389 335 Max 36 36 10 2404 2404 350 Sum 2575 2575 703 172547 172547 24599 bravais-lattice index = 14 lattice parameter (alat) = 10.8073 a.u. unit-cell volume = 1783.4009 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 150.00 number of Kohn-Sham states= 180 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.807343 celldm(2)= 1.000000 celldm(3)= 1.631404 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 1.631404 ) 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 0.612969 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for 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 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) K 9.00 39.09830 K( 1.00) F 7.00 18.99840 F( 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 ) ( -0.8157020 ) 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 ) ( -0.8157020 ) 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 ) ( -0.8157020 ) 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 ) ( -0.8157020 ) 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 ) ( -0.8157020 ) 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 ) ( -0.8157020 ) 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 0.2043230), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2043230), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2043230), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2043230), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2043230), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2043230), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2043230), 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: 172547 G-vectors FFT dimensions: ( 64, 64, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.69 Mb ( 614, 180) NL pseudopotentials 1.74 Mb ( 307, 372) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2400) G-vector shells 0.01 Mb ( 1184) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.75 Mb ( 614, 720) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 2.04 Mb ( 372, 2, 180) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 149.92363, renormalised to 150.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 29.3 secs total energy = -1227.81633672 Ry Harris-Foulkes estimate = -1231.77860619 Ry estimated scf accuracy < 4.85170980 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-03, avg # of iterations = 3.1 total cpu time spent up to now is 51.3 secs total energy = -1223.59048022 Ry Harris-Foulkes estimate = -1238.94092765 Ry estimated scf accuracy < 57.47257247 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-03, avg # of iterations = 2.3 total cpu time spent up to now is 68.6 secs total energy = -1230.67482303 Ry Harris-Foulkes estimate = -1230.98149892 Ry estimated scf accuracy < 1.36467322 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-04, avg # of iterations = 2.9 total cpu time spent up to now is 84.5 secs total energy = -1230.69665848 Ry Harris-Foulkes estimate = -1230.78760590 Ry estimated scf accuracy < 0.57177927 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 3.4 total cpu time spent up to now is 100.9 secs total energy = -1230.66618436 Ry Harris-Foulkes estimate = -1230.73869325 Ry estimated scf accuracy < 0.29091981 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 4.6 total cpu time spent up to now is 118.1 secs total energy = -1230.70492773 Ry Harris-Foulkes estimate = -1230.70835762 Ry estimated scf accuracy < 0.03415751 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-05, avg # of iterations = 10.5 total cpu time spent up to now is 142.3 secs total energy = -1230.70594668 Ry Harris-Foulkes estimate = -1230.70639549 Ry estimated scf accuracy < 0.00158807 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 6.7 total cpu time spent up to now is 164.5 secs total energy = -1230.70619403 Ry Harris-Foulkes estimate = -1230.70624589 Ry estimated scf accuracy < 0.00025239 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 2.0 total cpu time spent up to now is 179.7 secs total energy = -1230.70620051 Ry Harris-Foulkes estimate = -1230.70622967 Ry estimated scf accuracy < 0.00015655 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 193.6 secs total energy = -1230.70621477 Ry Harris-Foulkes estimate = -1230.70621496 Ry estimated scf accuracy < 0.00000123 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-10, avg # of iterations = 3.0 total cpu time spent up to now is 212.3 secs total energy = -1230.70621516 Ry Harris-Foulkes estimate = -1230.70621518 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-11, avg # of iterations = 2.1 total cpu time spent up to now is 229.6 secs total energy = -1230.70621517 Ry Harris-Foulkes estimate = -1230.70621517 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-11, avg # of iterations = 1.0 total cpu time spent up to now is 242.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21615 PWs) bands (ev): -75.7523 -75.7523 -75.7487 -75.7487 -45.5210 -45.5210 -45.5209 -45.5209 -44.3178 -44.3178 -44.3177 -44.3177 -44.3161 -44.3161 -44.3160 -44.3160 -24.1153 -24.1153 -24.1060 -24.1060 -24.0116 -24.0116 -24.0107 -24.0107 -19.0819 -19.0819 -19.0464 -19.0464 -18.4315 -18.4315 -18.4315 -18.4315 -18.4018 -18.4018 -18.4015 -18.4015 -18.3781 -18.3781 -18.3522 -18.3522 -18.3437 -18.3437 -18.3262 -18.3262 -18.3125 -18.3125 -18.3020 -18.3020 -7.8644 -7.8644 -7.8199 -7.8199 -7.7144 -7.7144 -7.7036 -7.7036 -7.6182 -7.6182 -7.5971 -7.5971 -7.5673 -7.5673 -7.5499 -7.5499 -7.4776 -7.4776 -7.4421 -7.4421 -7.4370 -7.4370 -7.4079 -7.4079 -1.8328 -1.8328 -1.7460 -1.7460 -1.7453 -1.7453 -1.7240 -1.7240 -1.6870 -1.6870 -1.6844 -1.6844 -1.3352 -1.3352 -1.3042 -1.3042 -1.2920 -1.2920 -1.2897 -1.2897 -1.2770 -1.2770 -1.2769 -1.2769 -0.8518 -0.8518 -0.6306 -0.6306 -0.6214 -0.6214 -0.6170 -0.6170 -0.5951 -0.5951 -0.5922 -0.5922 0.3608 0.3608 0.5644 0.5644 0.5741 0.5741 0.6786 0.6786 0.7461 0.7461 0.7540 0.7540 0.7898 0.7898 0.9123 0.9123 0.9448 0.9448 0.9500 0.9500 1.0009 1.0009 1.0668 1.0668 1.2962 1.2962 1.3272 1.3272 1.3382 1.3382 1.4120 1.4120 1.4428 1.4428 1.4506 1.4506 4.3455 4.3455 4.3841 4.3841 4.3893 4.3893 4.3993 4.3993 4.4400 4.4400 4.4625 4.4625 7.1623 7.1623 7.1634 7.1634 7.2150 7.2150 7.2165 7.2165 9.4883 9.4883 11.5978 11.5978 11.7620 11.7620 12.1510 12.1510 12.1520 12.1520 12.3410 12.3410 12.3420 12.3420 12.5940 12.5940 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 0.9991 0.9991 0.9849 0.9849 0.9780 0.9780 0.9552 0.9552 0.5168 0.5168 0.1703 0.1703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2043 ( 21602 PWs) bands (ev): -75.7506 -75.7506 -75.7496 -75.7496 -45.5210 -45.5210 -45.5209 -45.5209 -44.3178 -44.3178 -44.3177 -44.3177 -44.3160 -44.3160 -44.3160 -44.3160 -24.1130 -24.1130 -24.1084 -24.1084 -24.0113 -24.0113 -24.0108 -24.0108 -19.0737 -19.0737 -19.0560 -19.0560 -18.4259 -18.4259 -18.4257 -18.4257 -18.4119 -18.4119 -18.4113 -18.4113 -18.3606 -18.3606 -18.3409 -18.3409 -18.3341 -18.3341 -18.3336 -18.3336 -18.3186 -18.3186 -18.3172 -18.3172 -7.8527 -7.8527 -7.8304 -7.8304 -7.7119 -7.7119 -7.7064 -7.7064 -7.6072 -7.6072 -7.5823 -7.5823 -7.5812 -7.5812 -7.5569 -7.5569 -7.4664 -7.4664 -7.4493 -7.4493 -7.4348 -7.4348 -7.4208 -7.4208 -1.8071 -1.8071 -1.7505 -1.7505 -1.7295 -1.7295 -1.7292 -1.7292 -1.6997 -1.6997 -1.6984 -1.6984 -1.3283 -1.3283 -1.3063 -1.3063 -1.2914 -1.2914 -1.2903 -1.2903 -1.2763 -1.2763 -1.2759 -1.2759 -0.8177 -0.8177 -0.7090 -0.7090 -0.6250 -0.6250 -0.6191 -0.6191 -0.6105 -0.6105 -0.6063 -0.6063 0.5530 0.5530 0.6253 0.6253 0.6360 0.6360 0.7027 0.7027 0.7177 0.7177 0.7257 0.7257 0.7597 0.7597 0.8805 0.8805 0.9212 0.9212 0.9570 0.9570 0.9601 0.9601 0.9859 0.9859 1.3225 1.3225 1.3530 1.3530 1.3572 1.3572 1.3813 1.3813 1.4118 1.4118 1.4157 1.4157 4.3656 4.3656 4.3784 4.3784 4.3881 4.3881 4.3963 4.3963 4.4472 4.4472 4.4566 4.4566 7.1761 7.1761 7.1772 7.1772 7.2027 7.2027 7.2040 7.2040 9.8028 9.8028 10.6263 10.6263 12.2868 12.2868 12.2879 12.2879 12.4159 12.4160 12.4169 12.4169 12.5030 12.5030 12.6517 12.6518 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 0.9961 0.9961 0.9900 0.9900 0.9798 0.9798 0.9639 0.9639 0.3878 0.3878 0.2402 0.2402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21583 PWs) bands (ev): -75.7505 -75.7505 -75.7488 -75.7488 -45.5210 -45.5210 -45.5209 -45.5209 -44.3177 -44.3177 -44.3177 -44.3177 -44.3160 -44.3160 -44.3160 -44.3160 -24.1134 -24.1134 -24.1054 -24.1054 -24.0112 -24.0112 -24.0109 -24.0109 -19.0767 -19.0766 -19.0430 -19.0430 -18.4404 -18.4403 -18.4316 -18.4316 -18.4274 -18.4267 -18.4003 -18.4003 -18.3653 -18.3648 -18.3530 -18.3501 -18.3454 -18.3452 -18.3342 -18.3297 -18.3183 -18.3161 -18.2968 -18.2929 -7.8509 -7.8425 -7.8161 -7.8120 -7.7115 -7.7093 -7.7062 -7.7024 -7.5991 -7.5936 -7.5882 -7.5737 -7.5582 -7.5570 -7.5505 -7.5408 -7.4614 -7.4604 -7.4391 -7.4382 -7.4377 -7.4324 -7.4087 -7.4007 -1.8093 -1.8069 -1.7923 -1.7917 -1.7474 -1.7472 -1.7422 -1.7404 -1.6828 -1.6827 -1.6648 -1.6641 -1.3496 -1.3403 -1.3265 -1.3235 -1.3056 -1.2998 -1.2758 -1.2728 -1.2678 -1.2674 -1.2604 -1.2577 -0.7661 -0.7653 -0.6674 -0.6611 -0.6122 -0.6116 -0.6114 -0.6079 -0.5825 -0.5803 -0.5676 -0.5645 0.4334 0.4340 0.5612 0.5666 0.5740 0.5809 0.6261 0.6380 0.7058 0.7111 0.7293 0.7335 0.7788 0.7860 0.8174 0.8201 0.8396 0.8401 0.9144 0.9146 0.9534 0.9537 1.0307 1.0309 1.2664 1.2726 1.2981 1.3007 1.3320 1.3383 1.3725 1.3808 1.4043 1.4074 1.4312 1.4383 4.3624 4.3680 4.3880 4.3889 4.3965 4.4043 4.4188 4.4192 4.4533 4.4574 4.4787 4.4838 7.1164 7.1166 7.1606 7.1608 7.1624 7.1626 7.2214 7.2219 9.7710 9.7715 11.7821 11.7821 11.9031 11.9036 12.2763 12.2772 12.2812 12.2816 12.4550 12.4551 12.4638 12.4639 12.6473 12.6482 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 0.9969 0.9953 0.9800 0.9787 0.9633 0.9369 0.8363 0.8324 0.2882 0.2294 0.0589 0.0412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2043 ( 21547 PWs) bands (ev): -75.7491 -75.7491 -75.7486 -75.7486 -45.5209 -45.5209 -45.5209 -45.5209 -44.3177 -44.3177 -44.3177 -44.3177 -44.3160 -44.3160 -44.3160 -44.3160 -24.1114 -24.1114 -24.1074 -24.1074 -24.0111 -24.0111 -24.0109 -24.0109 -19.0689 -19.0688 -19.0521 -19.0520 -18.4357 -18.4355 -18.4281 -18.4275 -18.4257 -18.4257 -18.4110 -18.4110 -18.3621 -18.3600 -18.3477 -18.3427 -18.3391 -18.3383 -18.3292 -18.3288 -18.3244 -18.3223 -18.3078 -18.3049 -7.8412 -7.8344 -7.8238 -7.8191 -7.7096 -7.7094 -7.7077 -7.7050 -7.5915 -7.5900 -7.5733 -7.5719 -7.5677 -7.5593 -7.5507 -7.5420 -7.4545 -7.4538 -7.4440 -7.4436 -7.4330 -7.4312 -7.4199 -7.4149 -1.7950 -1.7950 -1.7781 -1.7778 -1.7410 -1.7403 -1.7303 -1.7302 -1.6982 -1.6981 -1.6924 -1.6924 -1.3679 -1.3602 -1.3427 -1.3392 -1.2761 -1.2757 -1.2713 -1.2705 -1.2626 -1.2569 -1.2549 -1.2513 -0.7409 -0.7404 -0.6843 -0.6822 -0.6252 -0.6250 -0.6105 -0.6099 -0.5947 -0.5945 -0.5925 -0.5919 0.5205 0.5224 0.6108 0.6248 0.6540 0.6598 0.6679 0.6757 0.6818 0.6854 0.6957 0.6996 0.7477 0.7497 0.7860 0.7876 0.8415 0.8429 0.9214 0.9228 0.9291 0.9292 0.9677 0.9679 1.2821 1.2838 1.3139 1.3147 1.3316 1.3369 1.3661 1.3675 1.3758 1.3758 1.4179 1.4218 4.3719 4.3739 4.3830 4.3858 4.4088 4.4095 4.4178 4.4189 4.4655 4.4682 4.4751 4.4784 7.1278 7.1280 7.1472 7.1472 7.1805 7.1806 7.2088 7.2092 10.0702 10.0708 10.8529 10.8534 12.3678 12.3682 12.3989 12.3993 12.4519 12.4529 12.5159 12.5161 12.6565 12.6595 12.7710 12.7716 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 0.9938 0.9928 0.9861 0.9829 0.9140 0.9098 0.8457 0.8353 0.1417 0.1187 0.0751 0.0600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21528 PWs) bands (ev): -75.7488 -75.7488 -75.7482 -75.7482 -45.5209 -45.5209 -45.5209 -45.5209 -44.3177 -44.3177 -44.3177 -44.3177 -44.3160 -44.3160 -44.3159 -44.3159 -24.1097 -24.1097 -24.1042 -24.1042 -24.0115 -24.0115 -24.0102 -24.0102 -19.0644 -19.0643 -19.0374 -19.0374 -18.4578 -18.4577 -18.4469 -18.4467 -18.4315 -18.4315 -18.3976 -18.3976 -18.3848 -18.3828 -18.3655 -18.3599 -18.3536 -18.3530 -18.3212 -18.3202 -18.3138 -18.3130 -18.2876 -18.2848 -7.8152 -7.8061 -7.8046 -7.7991 -7.7104 -7.7091 -7.7010 -7.7004 -7.5700 -7.5664 -7.5539 -7.5489 -7.5328 -7.5235 -7.5229 -7.5157 -7.4516 -7.4491 -7.4282 -7.4241 -7.4225 -7.4188 -7.4052 -7.3906 -1.8997 -1.8989 -1.8694 -1.8679 -1.7499 -1.7497 -1.6842 -1.6837 -1.6790 -1.6785 -1.5527 -1.5523 -1.4191 -1.4117 -1.3773 -1.3772 -1.2710 -1.2665 -1.2353 -1.2313 -1.2308 -1.2298 -1.2002 -1.1984 -0.8100 -0.8090 -0.6465 -0.6444 -0.5891 -0.5867 -0.5634 -0.5608 -0.5401 -0.5355 -0.4619 -0.4590 0.4839 0.4891 0.5299 0.5366 0.5535 0.5598 0.5737 0.5763 0.5771 0.5797 0.6060 0.6117 0.6255 0.6313 0.7250 0.7253 0.8386 0.8401 0.8812 0.8816 0.9103 0.9110 0.9499 0.9503 1.1902 1.1953 1.2179 1.2190 1.2768 1.2860 1.3254 1.3275 1.3604 1.3642 1.4028 1.4097 4.3719 4.3733 4.3815 4.3838 4.4291 4.4315 4.4615 4.4652 4.4931 4.4947 4.5209 4.5249 7.0216 7.0219 7.0516 7.0519 7.1667 7.1669 7.2265 7.2270 10.5145 10.5153 12.1440 12.1453 12.2184 12.2186 12.3902 12.3918 12.6100 12.6104 12.6408 12.6412 12.6923 12.6927 12.7645 12.7646 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 0.9938 0.9931 0.9875 0.9853 0.7051 0.6673 0.1805 0.1438 0.0213 0.0189 0.0028 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2043 ( 21551 PWs) bands (ev): -75.7497 -75.7497 -75.7484 -75.7484 -45.5209 -45.5209 -45.5209 -45.5209 -44.3177 -44.3177 -44.3177 -44.3177 -44.3160 -44.3160 -44.3160 -44.3160 -24.1083 -24.1083 -24.1056 -24.1056 -24.0112 -24.0112 -24.0105 -24.0105 -19.0582 -19.0582 -19.0447 -19.0447 -18.4524 -18.4522 -18.4460 -18.4458 -18.4255 -18.4255 -18.4099 -18.4099 -18.3811 -18.3811 -18.3696 -18.3663 -18.3433 -18.3429 -18.3268 -18.3266 -18.3070 -18.3068 -18.2942 -18.2923 -7.8118 -7.8065 -7.8044 -7.8008 -7.7082 -7.7078 -7.7038 -7.7032 -7.5667 -7.5654 -7.5587 -7.5564 -7.5271 -7.5221 -7.5186 -7.5137 -7.4443 -7.4423 -7.4305 -7.4271 -7.4194 -7.4183 -7.4116 -7.4015 -1.8905 -1.8903 -1.8762 -1.8753 -1.7342 -1.7341 -1.6986 -1.6986 -1.6577 -1.6572 -1.6006 -1.6005 -1.4131 -1.4076 -1.3916 -1.3900 -1.2433 -1.2432 -1.2335 -1.2334 -1.2266 -1.2238 -1.2055 -1.2046 -0.7678 -0.7672 -0.6937 -0.6928 -0.5834 -0.5824 -0.5688 -0.5676 -0.5110 -0.5081 -0.4700 -0.4693 0.4668 0.4693 0.5079 0.5130 0.5228 0.5245 0.5534 0.5535 0.5888 0.5894 0.6351 0.6389 0.6668 0.6733 0.7879 0.7894 0.8070 0.8078 0.8831 0.8859 0.9006 0.9027 0.9504 0.9511 1.1976 1.1998 1.2329 1.2346 1.2452 1.2468 1.2901 1.2905 1.3858 1.3867 1.4102 1.4133 4.3631 4.3635 4.3712 4.3717 4.4438 4.4447 4.4604 4.4613 4.4982 4.5015 4.5137 4.5170 7.0214 7.0216 7.0392 7.0393 7.1809 7.1809 7.2125 7.2128 10.7641 10.7650 11.4126 11.4136 12.4449 12.4459 12.5537 12.5539 12.6562 12.6565 12.6885 12.6900 12.7285 12.7289 12.7603 12.7616 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 0.9967 0.9966 0.9941 0.9939 0.4480 0.4320 0.1937 0.1835 0.0147 0.0116 0.0047 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21550 PWs) bands (ev): -75.7495 -75.7495 -75.7487 -75.7487 -45.5209 -45.5209 -45.5209 -45.5209 -44.3177 -44.3177 -44.3177 -44.3177 -44.3160 -44.3160 -44.3160 -44.3160 -24.1078 -24.1078 -24.1035 -24.1035 -24.0118 -24.0118 -24.0098 -24.0098 -19.0566 -19.0566 -19.0359 -19.0359 -18.4652 -18.4652 -18.4531 -18.4531 -18.4313 -18.4313 -18.3963 -18.3963 -18.3917 -18.3917 -18.3765 -18.3765 -18.3578 -18.3578 -18.3208 -18.3208 -18.3017 -18.3017 -18.2839 -18.2839 -7.7975 -7.7975 -7.7890 -7.7890 -7.7133 -7.7133 -7.6977 -7.6977 -7.5548 -7.5548 -7.5479 -7.5479 -7.5056 -7.5056 -7.4971 -7.4971 -7.4531 -7.4531 -7.4200 -7.4200 -7.4072 -7.4072 -7.3957 -7.3957 -1.9302 -1.9302 -1.9272 -1.9272 -1.7520 -1.7520 -1.6790 -1.6790 -1.6539 -1.6539 -1.5104 -1.5104 -1.4336 -1.4336 -1.3900 -1.3900 -1.2187 -1.2187 -1.2137 -1.2137 -1.1978 -1.1978 -1.1845 -1.1845 -0.8647 -0.8647 -0.6639 -0.6639 -0.5738 -0.5738 -0.5557 -0.5557 -0.4465 -0.4465 -0.4066 -0.4066 0.4093 0.4093 0.4265 0.4265 0.4375 0.4375 0.4983 0.4983 0.5589 0.5589 0.6186 0.6186 0.7138 0.7138 0.7267 0.7267 0.8448 0.8448 0.8836 0.8836 0.8970 0.8970 0.9046 0.9046 1.1364 1.1364 1.1616 1.1616 1.2397 1.2397 1.2882 1.2882 1.3761 1.3761 1.3839 1.3839 4.3628 4.3628 4.3746 4.3746 4.4448 4.4448 4.4820 4.4820 4.5097 4.5097 4.5426 4.5426 6.9719 6.9719 6.9915 6.9915 7.1655 7.1655 7.2268 7.2268 11.3172 11.3172 11.6750 11.6750 12.3879 12.3879 12.3952 12.3952 12.7322 12.7322 12.8070 12.8070 12.9029 12.9029 12.9275 12.9275 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 0.9968 0.9968 0.9924 0.9924 0.4296 0.4296 0.0467 0.0467 0.0064 0.0064 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2043 ( 21528 PWs) bands (ev): -75.7488 -75.7488 -75.7483 -75.7483 -45.5209 -45.5209 -45.5209 -45.5209 -44.3177 -44.3177 -44.3177 -44.3177 -44.3160 -44.3160 -44.3160 -44.3160 -24.1068 -24.1068 -24.1046 -24.1046 -24.0113 -24.0113 -24.0103 -24.0103 -19.0519 -19.0519 -19.0416 -19.0416 -18.4589 -18.4589 -18.4517 -18.4517 -18.4253 -18.4253 -18.4095 -18.4095 -18.3916 -18.3916 -18.3823 -18.3823 -18.3449 -18.3449 -18.3276 -18.3276 -18.2971 -18.2971 -18.2884 -18.2884 -7.7958 -7.7958 -7.7915 -7.7915 -7.7092 -7.7092 -7.7014 -7.7014 -7.5547 -7.5547 -7.5512 -7.5512 -7.5049 -7.5049 -7.5008 -7.5008 -7.4406 -7.4406 -7.4227 -7.4227 -7.4068 -7.4068 -7.3992 -7.3992 -1.9280 -1.9280 -1.9235 -1.9235 -1.7358 -1.7358 -1.6991 -1.6991 -1.6214 -1.6214 -1.5827 -1.5827 -1.4110 -1.4110 -1.4089 -1.4089 -1.2136 -1.2136 -1.2127 -1.2127 -1.1843 -1.1843 -1.1770 -1.1770 -0.8017 -0.8017 -0.7151 -0.7151 -0.5670 -0.5670 -0.5583 -0.5583 -0.4253 -0.4253 -0.4075 -0.4075 0.3757 0.3757 0.3993 0.3993 0.4479 0.4479 0.4843 0.4843 0.5449 0.5449 0.6110 0.6110 0.6801 0.6801 0.8112 0.8112 0.8383 0.8383 0.8723 0.8723 0.8964 0.8964 0.9411 0.9411 1.1460 1.1460 1.1866 1.1866 1.1994 1.1994 1.2473 1.2473 1.3983 1.3983 1.4003 1.4003 4.3602 4.3602 4.3687 4.3687 4.4611 4.4611 4.4800 4.4800 4.5170 4.5170 4.5346 4.5346 6.9763 6.9763 6.9884 6.9884 7.1840 7.1840 7.2159 7.2159 11.4872 11.4872 11.7160 11.7160 12.1773 12.1773 12.2404 12.2404 12.7915 12.7915 12.8040 12.8040 12.8555 12.8555 12.8941 12.8941 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 0.9974 0.9974 0.9951 0.9951 0.1856 0.1856 0.0536 0.0536 0.0037 0.0037 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21541 PWs) bands (ev): -75.7488 -75.7488 -75.7487 -75.7487 -45.5209 -45.5209 -45.5209 -45.5209 -44.3177 -44.3177 -44.3177 -44.3177 -44.3160 -44.3160 -44.3160 -44.3160 -24.1107 -24.1106 -24.1045 -24.1045 -24.0112 -24.0112 -24.0106 -24.0106 -19.0675 -19.0675 -19.0388 -19.0387 -18.4502 -18.4500 -18.4481 -18.4481 -18.4307 -18.4301 -18.4032 -18.4030 -18.3735 -18.3723 -18.3652 -18.3627 -18.3397 -18.3376 -18.3308 -18.3269 -18.3176 -18.3170 -18.2900 -18.2866 -7.8250 -7.8144 -7.8068 -7.8030 -7.7088 -7.7065 -7.7061 -7.7006 -7.5725 -7.5722 -7.5595 -7.5523 -7.5437 -7.5370 -7.5312 -7.5253 -7.4465 -7.4445 -7.4363 -7.4308 -7.4277 -7.4257 -7.4072 -7.3924 -1.8625 -1.8609 -1.8249 -1.8230 -1.7596 -1.7582 -1.7480 -1.7476 -1.6672 -1.6663 -1.5751 -1.5750 -1.4099 -1.3989 -1.3498 -1.3482 -1.3112 -1.3062 -1.2645 -1.2625 -1.2240 -1.2212 -1.2093 -1.2059 -0.7291 -0.7251 -0.6889 -0.6868 -0.6105 -0.6084 -0.5863 -0.5852 -0.5472 -0.5420 -0.4947 -0.4909 0.5027 0.5084 0.5347 0.5385 0.5706 0.5710 0.5765 0.5888 0.6056 0.6109 0.6760 0.6777 0.7146 0.7162 0.7397 0.7418 0.7936 0.7978 0.8532 0.8537 0.8953 0.8959 0.9713 0.9716 1.2136 1.2204 1.2405 1.2424 1.3175 1.3239 1.3309 1.3414 1.3606 1.3626 1.4003 1.4073 4.3842 4.3927 4.3951 4.3973 4.4090 4.4161 4.4324 4.4378 4.4813 4.4931 4.5042 4.5131 7.0644 7.0647 7.0820 7.0823 7.1630 7.1633 7.2061 7.2067 10.2859 10.2867 12.0720 12.0725 12.1438 12.1443 12.4955 12.4967 12.5082 12.5087 12.5499 12.5506 12.6752 12.6754 12.6860 12.6865 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 0.9849 0.9720 0.9667 0.9610 0.9127 0.8611 0.6526 0.5569 0.0492 0.0211 0.0095 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2043 ( 21560 PWs) bands (ev): -75.7493 -75.7493 -75.7491 -75.7491 -45.5209 -45.5209 -45.5209 -45.5209 -44.3177 -44.3177 -44.3177 -44.3177 -44.3160 -44.3160 -44.3160 -44.3160 -24.1091 -24.1091 -24.1060 -24.1060 -24.0110 -24.0110 -24.0107 -24.0107 -19.0609 -19.0608 -19.0466 -19.0465 -18.4458 -18.4456 -18.4452 -18.4451 -18.4262 -18.4258 -18.4143 -18.4141 -18.3706 -18.3696 -18.3619 -18.3575 -18.3422 -18.3410 -18.3317 -18.3310 -18.3110 -18.3109 -18.2969 -18.2947 -7.8198 -7.8128 -7.8087 -7.8051 -7.7080 -7.7068 -7.7067 -7.7035 -7.5721 -7.5698 -7.5595 -7.5581 -7.5395 -7.5328 -7.5278 -7.5240 -7.4417 -7.4392 -7.4365 -7.4339 -7.4252 -7.4250 -7.4148 -7.4049 -1.8520 -1.8515 -1.8326 -1.8312 -1.7519 -1.7517 -1.7458 -1.7450 -1.6572 -1.6568 -1.6113 -1.6106 -1.3971 -1.3900 -1.3687 -1.3678 -1.2948 -1.2934 -1.2678 -1.2668 -1.2182 -1.2156 -1.2091 -1.2085 -0.7040 -0.7019 -0.6815 -0.6797 -0.6219 -0.6217 -0.6068 -0.6064 -0.5331 -0.5301 -0.5030 -0.5018 0.4955 0.5002 0.5208 0.5261 0.5655 0.5701 0.6072 0.6129 0.6406 0.6417 0.6823 0.6829 0.7006 0.7094 0.7549 0.7566 0.8050 0.8066 0.8618 0.8635 0.8708 0.8719 0.9526 0.9533 1.2168 1.2190 1.2414 1.2452 1.2929 1.2935 1.3294 1.3309 1.3697 1.3699 1.4014 1.4049 4.3752 4.3766 4.3864 4.3923 4.4196 4.4211 4.4365 4.4426 4.4893 4.4957 4.5029 4.5071 7.0607 7.0608 7.0749 7.0751 7.1738 7.1740 7.1916 7.1920 10.5528 10.5536 11.2506 11.2515 12.5048 12.5050 12.5629 12.5637 12.5884 12.5889 12.6351 12.6357 12.7731 12.7765 12.8087 12.8096 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 0.9921 0.9913 0.9822 0.9728 0.8274 0.8110 0.5817 0.4697 0.0278 0.0176 0.0105 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21536 PWs) bands (ev): -75.7492 -75.7492 -75.7483 -75.7483 -45.5209 -45.5209 -45.5209 -45.5209 -44.3177 -44.3177 -44.3177 -44.3177 -44.3160 -44.3160 -44.3159 -44.3159 -24.1079 -24.1079 -24.1035 -24.1035 -24.0114 -24.0114 -24.0102 -24.0101 -19.0551 -19.0551 -19.0372 -19.0372 -18.4632 -18.4628 -18.4524 -18.4517 -18.4395 -18.4388 -18.4143 -18.4137 -18.3787 -18.3768 -18.3681 -18.3667 -18.3503 -18.3491 -18.3286 -18.3274 -18.3027 -18.3015 -18.2866 -18.2844 -7.7981 -7.7966 -7.7918 -7.7851 -7.7126 -7.7094 -7.7027 -7.6961 -7.5525 -7.5492 -7.5440 -7.5420 -7.5159 -7.5106 -7.5032 -7.4971 -7.4468 -7.4396 -7.4245 -7.4199 -7.4129 -7.4114 -7.4065 -7.3906 -1.9024 -1.9019 -1.8880 -1.8869 -1.7868 -1.7864 -1.7350 -1.7347 -1.6258 -1.6250 -1.5199 -1.5181 -1.4151 -1.4100 -1.3707 -1.3700 -1.2834 -1.2813 -1.2399 -1.2354 -1.1953 -1.1893 -1.1849 -1.1818 -0.7932 -0.7918 -0.6532 -0.6520 -0.6061 -0.6031 -0.5847 -0.5819 -0.4472 -0.4452 -0.4205 -0.4196 0.4278 0.4285 0.4674 0.4706 0.5096 0.5126 0.5344 0.5467 0.5503 0.5607 0.6297 0.6369 0.7042 0.7049 0.7212 0.7234 0.7775 0.7800 0.8053 0.8061 0.8736 0.8783 0.8917 0.8979 1.1573 1.1617 1.1820 1.1875 1.2421 1.2477 1.3046 1.3122 1.3461 1.3510 1.3632 1.3696 4.3863 4.3874 4.3985 4.4013 4.4302 4.4403 4.4655 4.4679 4.4983 4.5109 4.5269 4.5344 7.0087 7.0092 7.0298 7.0302 7.1374 7.1377 7.1845 7.1848 11.1295 11.1305 12.0815 12.0818 12.3967 12.3981 12.4314 12.4316 12.6902 12.6914 12.8095 12.8111 12.8419 12.8431 12.9303 12.9308 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 0.9823 0.9808 0.9577 0.9486 0.6883 0.5129 0.1416 0.1211 0.0145 0.0058 0.0018 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2043 ( 21549 PWs) bands (ev): -75.7492 -75.7492 -75.7489 -75.7489 -45.5209 -45.5209 -45.5209 -45.5209 -44.3177 -44.3177 -44.3177 -44.3177 -44.3160 -44.3160 -44.3160 -44.3160 -24.1068 -24.1068 -24.1046 -24.1046 -24.0111 -24.0111 -24.0105 -24.0105 -19.0511 -19.0511 -19.0422 -19.0421 -18.4572 -18.4568 -18.4505 -18.4502 -18.4342 -18.4337 -18.4234 -18.4230 -18.3776 -18.3744 -18.3721 -18.3676 -18.3487 -18.3464 -18.3351 -18.3345 -18.2969 -18.2962 -18.2890 -18.2879 -7.7974 -7.7965 -7.7904 -7.7870 -7.7092 -7.7080 -7.7041 -7.7004 -7.5541 -7.5515 -7.5445 -7.5428 -7.5140 -7.5094 -7.5052 -7.5007 -7.4411 -7.4373 -7.4241 -7.4226 -7.4110 -7.4094 -7.4027 -7.3953 -1.8975 -1.8971 -1.8887 -1.8882 -1.7759 -1.7755 -1.7520 -1.7513 -1.5989 -1.5978 -1.5569 -1.5560 -1.3986 -1.3950 -1.3883 -1.3845 -1.2849 -1.2827 -1.2555 -1.2521 -1.1896 -1.1862 -1.1842 -1.1815 -0.7401 -0.7392 -0.6725 -0.6717 -0.5975 -0.5961 -0.5823 -0.5812 -0.4371 -0.4358 -0.4238 -0.4234 0.4224 0.4252 0.4369 0.4405 0.4967 0.4989 0.5223 0.5249 0.5687 0.5712 0.6056 0.6115 0.6592 0.6634 0.7628 0.7637 0.7920 0.7952 0.8200 0.8226 0.8647 0.8672 0.9357 0.9370 1.1537 1.1554 1.1832 1.1880 1.2297 1.2323 1.2830 1.2857 1.3672 1.3692 1.3783 1.3807 4.3783 4.3808 4.3838 4.3902 4.4435 4.4465 4.4643 4.4691 4.5082 4.5144 4.5239 4.5284 7.0123 7.0126 7.0223 7.0224 7.1509 7.1511 7.1731 7.1733 11.3307 11.3317 11.8257 11.8267 12.2909 12.2922 12.4861 12.4869 12.7523 12.7534 12.8169 12.8177 12.8492 12.8500 12.8757 12.8767 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 0.9901 0.9881 0.9852 0.9766 0.4534 0.4003 0.1525 0.1121 0.0071 0.0045 0.0023 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21516 PWs) bands (ev): -75.7483 -75.7483 -75.7483 -75.7483 -45.5209 -45.5209 -45.5209 -45.5209 -44.3177 -44.3177 -44.3177 -44.3177 -44.3159 -44.3159 -44.3159 -44.3159 -24.1069 -24.1069 -24.1032 -24.1032 -24.0107 -24.0107 -24.0107 -24.0107 -19.0437 -19.0436 -19.0436 -19.0436 -18.4629 -18.4629 -18.4514 -18.4493 -18.4493 -18.4493 -18.4300 -18.4300 -18.3747 -18.3747 -18.3535 -18.3518 -18.3462 -18.3462 -18.3422 -18.3422 -18.2934 -18.2915 -18.2915 -18.2897 -7.7934 -7.7934 -7.7778 -7.7778 -7.7093 -7.7088 -7.7088 -7.6946 -7.5417 -7.5417 -7.5362 -7.5189 -7.5150 -7.5150 -7.5013 -7.4865 -7.4340 -7.4340 -7.4182 -7.4182 -7.4139 -7.4074 -7.4074 -7.4006 -1.8795 -1.8795 -1.8304 -1.8302 -1.8302 -1.8280 -1.8280 -1.8265 -1.5607 -1.5591 -1.5591 -1.5547 -1.3482 -1.3482 -1.3297 -1.3297 -1.3200 -1.3093 -1.2750 -1.2750 -1.2050 -1.1993 -1.1993 -1.1892 -0.7071 -0.7071 -0.6652 -0.6638 -0.6622 -0.6622 -0.5836 -0.5836 -0.4134 -0.4102 -0.4088 -0.4088 0.4749 0.4752 0.4752 0.4825 0.5155 0.5155 0.5756 0.5756 0.5860 0.5872 0.6037 0.6037 0.6263 0.6263 0.6880 0.6880 0.7010 0.7046 0.8040 0.8043 0.8043 0.8059 0.8791 0.8791 1.1831 1.1849 1.1849 1.2002 1.2075 1.2075 1.3012 1.3169 1.3222 1.3222 1.3283 1.3283 4.4102 4.4102 4.4245 4.4269 4.4269 4.4597 4.4619 4.4619 4.4908 4.5170 4.5170 4.5238 7.0462 7.0462 7.0883 7.0883 7.0890 7.0895 7.0946 7.0946 11.7258 11.7258 12.0937 12.0937 12.0949 12.0957 12.5881 12.5881 12.7998 12.8029 12.8041 12.8043 13.0481 13.0483 13.0552 13.0560 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 0.9057 0.9057 0.7707 0.7379 0.7379 0.2010 0.1768 0.1768 0.0250 0.0037 0.0037 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2043 ( 21555 PWs) bands (ev): -75.7492 -75.7492 -75.7492 -75.7492 -45.5209 -45.5209 -45.5209 -45.5209 -44.3177 -44.3177 -44.3177 -44.3177 -44.3160 -44.3160 -44.3160 -44.3160 -24.1060 -24.1060 -24.1042 -24.1042 -24.0107 -24.0107 -24.0107 -24.0107 -19.0440 -19.0440 -19.0440 -19.0440 -18.4563 -18.4563 -18.4466 -18.4454 -18.4448 -18.4448 -18.4404 -18.4404 -18.3669 -18.3669 -18.3588 -18.3582 -18.3509 -18.3509 -18.3484 -18.3484 -18.2906 -18.2889 -18.2886 -18.2886 -7.7914 -7.7914 -7.7796 -7.7796 -7.7083 -7.7083 -7.7066 -7.6994 -7.5437 -7.5437 -7.5327 -7.5241 -7.5153 -7.5153 -7.4990 -7.4920 -7.4421 -7.4421 -7.4198 -7.4198 -7.4066 -7.4003 -7.3959 -7.3959 -1.8553 -1.8553 -1.8444 -1.8427 -1.8427 -1.8427 -1.8302 -1.8302 -1.5423 -1.5423 -1.5409 -1.5379 -1.3624 -1.3624 -1.3381 -1.3381 -1.3253 -1.3226 -1.3226 -1.3209 -1.1992 -1.1982 -1.1982 -1.1922 -0.6567 -0.6567 -0.6450 -0.6440 -0.6417 -0.6417 -0.5924 -0.5924 -0.4175 -0.4159 -0.4138 -0.4138 0.4718 0.4760 0.4785 0.4785 0.5259 0.5259 0.5454 0.5467 0.5619 0.5619 0.5787 0.5787 0.6435 0.6435 0.6490 0.6490 0.6491 0.6492 0.7927 0.7927 0.9055 0.9067 0.9091 0.9091 1.1561 1.1626 1.1634 1.1634 1.2417 1.2417 1.3071 1.3071 1.3243 1.3300 1.3406 1.3406 4.4027 4.4027 4.4171 4.4281 4.4281 4.4298 4.4623 4.4623 4.5118 4.5140 4.5140 4.5234 7.0531 7.0531 7.0780 7.0780 7.0876 7.0876 7.0885 7.0887 11.8983 11.8983 12.1740 12.1740 12.1752 12.1757 12.3192 12.3192 12.7361 12.7373 12.7376 12.7376 12.9720 12.9720 12.9729 12.9733 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 0.9431 0.9431 0.8527 0.7204 0.7204 0.6943 0.1727 0.1727 0.0055 0.0046 0.0046 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.4410 ev ! total energy = -1230.70621517 Ry Harris-Foulkes estimate = -1230.70621517 Ry estimated scf accuracy < 6.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -824.62567447 Ry hartree contribution = 478.26273260 Ry xc contribution = -205.77537721 Ry ewald contribution = -678.56515543 Ry smearing contrib. (-TS) = -0.00274066 Ry convergence has been achieved in 13 iterations Writing output data file K2MnF6.save init_run : 10.34s CPU 6.45s WALL ( 1 calls) electrons : 318.75s CPU 234.75s WALL ( 1 calls) Called by init_run: wfcinit : 9.13s CPU 5.74s WALL ( 1 calls) potinit : 0.22s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 256.31s CPU 202.04s WALL ( 13 calls) sum_band : 57.25s CPU 29.86s WALL ( 13 calls) v_of_rho : 0.22s CPU 0.11s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.20s CPU 0.10s WALL ( 14 calls) newd : 4.98s CPU 2.71s WALL ( 14 calls) mix_rho : 0.16s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.92s CPU 0.45s WALL ( 378 calls) cegterg : 246.20s CPU 196.79s WALL ( 182 calls) Called by sum_band: sum_band:bec : 4.16s CPU 2.11s WALL ( 182 calls) addusdens : 1.07s CPU 0.73s WALL ( 13 calls) Called by *egterg: h_psi : 161.42s CPU 113.34s WALL ( 890 calls) s_psi : 10.52s CPU 9.24s WALL ( 890 calls) g_psi : 0.17s CPU 0.17s WALL ( 694 calls) cdiaghg : 53.90s CPU 53.79s WALL ( 876 calls) cegterg:over : 8.66s CPU 8.69s WALL ( 694 calls) cegterg:upda : 6.64s CPU 6.55s WALL ( 694 calls) cegterg:last : 3.05s CPU 3.02s WALL ( 182 calls) cdiaghg:chol : 2.16s CPU 2.12s WALL ( 876 calls) cdiaghg:inve : 1.57s CPU 1.62s WALL ( 876 calls) cdiaghg:para : 3.75s CPU 3.83s WALL ( 1752 calls) Called by h_psi: h_psi:vloc : 135.58s CPU 92.61s WALL ( 890 calls) h_psi:vnl : 25.41s CPU 20.33s WALL ( 890 calls) add_vuspsi : 12.33s CPU 10.01s WALL ( 890 calls) General routines calbec : 23.22s CPU 15.48s WALL ( 1072 calls) fft : 0.46s CPU 0.26s WALL ( 262 calls) fftw : 167.38s CPU 108.05s WALL ( 377708 calls) Parallel routines fft_scatter : 128.72s CPU 85.93s WALL ( 377970 calls) PWSCF : 5m41.98s CPU 4m18.86s WALL This run was terminated on: 6:13:53 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=