Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:25: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 24 6 3826 1500 214 Max 46 25 7 3831 1533 226 Sum 3251 1761 483 275577 108955 15909 bravais-lattice index = 14 lattice parameter (alat) = 14.4375 a.u. unit-cell volume = 2760.8212 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 14.437507 celldm(2)= 0.600785 celldm(3)= 1.556283 celldm(4)= 0.193036 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.600785 0.000000 ) a(3) = ( 0.000000 0.300418 1.527012 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.664488 -0.327465 ) b(3) = ( 0.000000 0.000000 0.654874 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Se 6.00 78.96000 Se( 1.00) K 9.00 39.09830 K( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2182913), wk = 0.0444444 k( 3) = ( 0.0000000 0.3328976 -0.0654929), wk = 0.0444444 k( 4) = ( 0.0000000 0.3328976 0.1527983), wk = 0.0444444 k( 5) = ( 0.0000000 0.3328976 -0.2837842), wk = 0.0444444 k( 6) = ( 0.0000000 0.6657952 -0.1309859), wk = 0.0444444 k( 7) = ( 0.0000000 0.6657952 0.0873054), wk = 0.0444444 k( 8) = ( 0.0000000 0.6657952 -0.3492772), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.2182913), wk = 0.0444444 k( 11) = ( 0.3333333 0.3328976 -0.0654929), wk = 0.0444444 k( 12) = ( 0.3333333 0.3328976 0.1527983), wk = 0.0444444 k( 13) = ( 0.3333333 0.3328976 -0.2837842), wk = 0.0444444 k( 14) = ( 0.3333333 0.6657952 -0.1309859), wk = 0.0444444 k( 15) = ( 0.3333333 0.6657952 0.0873054), wk = 0.0444444 k( 16) = ( 0.3333333 0.6657952 -0.3492772), wk = 0.0444444 k( 17) = ( 0.3333333 -0.0000000 -0.2182913), wk = 0.0444444 k( 18) = ( 0.3333333 -0.3328976 0.0654929), wk = 0.0444444 k( 19) = ( 0.3333333 -0.3328976 -0.1527983), wk = 0.0444444 k( 20) = ( 0.3333333 -0.3328976 0.2837842), wk = 0.0444444 k( 21) = ( 0.3333333 -0.6657952 0.1309859), wk = 0.0444444 k( 22) = ( 0.3333333 -0.6657952 -0.0873054), wk = 0.0444444 k( 23) = ( 0.3333333 -0.6657952 0.3492772), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0444444 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0444444 k( 11) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0444444 k( 12) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0444444 k( 13) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0444444 k( 14) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0444444 k( 15) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0444444 k( 16) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0444444 k( 17) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0444444 k( 18) = ( 0.3333333 -0.2000000 -0.0000000), wk = 0.0444444 k( 19) = ( 0.3333333 -0.2000000 -0.3333333), wk = 0.0444444 k( 20) = ( 0.3333333 -0.2000000 0.3333333), wk = 0.0444444 k( 21) = ( 0.3333333 -0.4000000 -0.0000000), wk = 0.0444444 k( 22) = ( 0.3333333 -0.4000000 -0.3333333), wk = 0.0444444 k( 23) = ( 0.3333333 -0.4000000 0.3333333), wk = 0.0444444 Dense grid: 275577 G-vectors FFT dimensions: ( 90, 50, 135) Smooth grid: 108955 G-vectors FFT dimensions: ( 64, 40, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 380, 116) NL pseudopotentials 0.88 Mb ( 190, 304) Each V/rho on FFT grid 0.14 Mb ( 9000) Each G-vector array 0.03 Mb ( 3827) G-vector shells 0.03 Mb ( 3718) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.69 Mb ( 380, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.08 Mb ( 304, 2, 116) Arrays for rho mixing 1.10 Mb ( 9000, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.92418, renormalised to 96.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 78.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 20.6 secs total energy = -448.19411445 Ry Harris-Foulkes estimate = -450.38383422 Ry estimated scf accuracy < 2.76376888 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-03, avg # of iterations = 4.7 total cpu time spent up to now is 36.4 secs total energy = -447.35189328 Ry Harris-Foulkes estimate = -453.28569330 Ry estimated scf accuracy < 19.28191469 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-03, avg # of iterations = 3.1 total cpu time spent up to now is 51.2 secs total energy = -449.79975458 Ry Harris-Foulkes estimate = -450.02657774 Ry estimated scf accuracy < 0.60913582 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 2.0 total cpu time spent up to now is 62.1 secs total energy = -449.88875675 Ry Harris-Foulkes estimate = -449.89746964 Ry estimated scf accuracy < 0.02357578 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-05, avg # of iterations = 3.1 total cpu time spent up to now is 75.9 secs total energy = -449.89156138 Ry Harris-Foulkes estimate = -449.89278089 Ry estimated scf accuracy < 0.00457695 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-06, avg # of iterations = 2.3 total cpu time spent up to now is 87.7 secs total energy = -449.89216329 Ry Harris-Foulkes estimate = -449.89238134 Ry estimated scf accuracy < 0.00052098 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-07, avg # of iterations = 2.0 total cpu time spent up to now is 99.0 secs total energy = -449.89224504 Ry Harris-Foulkes estimate = -449.89224599 Ry estimated scf accuracy < 0.00000838 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-09, avg # of iterations = 3.0 total cpu time spent up to now is 113.3 secs total energy = -449.89224221 Ry Harris-Foulkes estimate = -449.89225651 Ry estimated scf accuracy < 0.00006063 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-09, avg # of iterations = 2.0 total cpu time spent up to now is 125.1 secs total energy = -449.89224932 Ry Harris-Foulkes estimate = -449.89224940 Ry estimated scf accuracy < 0.00000062 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-10, avg # of iterations = 2.0 total cpu time spent up to now is 137.1 secs total energy = -449.89224945 Ry Harris-Foulkes estimate = -449.89224945 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-11, avg # of iterations = 2.0 total cpu time spent up to now is 148.8 secs total energy = -449.89224946 Ry Harris-Foulkes estimate = -449.89224947 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-11, avg # of iterations = 2.0 total cpu time spent up to now is 160.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13609 PWs) bands (ev): -26.9887 -26.9887 -26.9882 -26.9882 -26.9838 -26.9838 -26.9834 -26.9834 -13.5611 -13.5611 -13.5270 -13.5270 -13.4973 -13.4973 -13.4429 -13.4429 -11.2651 -11.2651 -11.2344 -11.2344 -11.1638 -11.1638 -11.1407 -11.1407 -10.6657 -10.6657 -10.6528 -10.6528 -10.5822 -10.5822 -10.5786 -10.5786 -10.4235 -10.4235 -10.3998 -10.3998 -10.3907 -10.3907 -10.3822 -10.3822 -10.3462 -10.3462 -10.3234 -10.3234 -10.2963 -10.2963 -10.2772 -10.2772 -4.8137 -4.8137 -4.7952 -4.7952 -4.7452 -4.7452 -4.6510 -4.6510 -2.1409 -2.1409 -1.9234 -1.9234 -1.7199 -1.7199 -1.6506 -1.6506 -1.3885 -1.3885 -1.1825 -1.1825 -1.0174 -1.0174 -0.8786 -0.8786 -0.8698 -0.8698 -0.8531 -0.8531 -0.7287 -0.7287 -0.7054 -0.7054 0.4158 0.4158 0.9326 0.9326 1.1265 1.1265 1.2269 1.2269 1.3078 1.3078 1.4841 1.4841 1.5671 1.5671 1.6684 1.6684 4.6542 4.6542 4.8138 4.8138 4.8674 4.8674 5.1247 5.1247 5.1703 5.1703 5.2240 5.2240 5.3270 5.3270 5.4786 5.4786 5.5385 5.5385 6.2674 6.2674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2183 ( 13608 PWs) bands (ev): -26.9886 -26.9886 -26.9883 -26.9883 -26.9837 -26.9837 -26.9835 -26.9835 -13.5561 -13.5561 -13.5416 -13.5416 -13.4776 -13.4776 -13.4530 -13.4530 -11.2562 -11.2562 -11.2405 -11.2405 -11.1602 -11.1602 -11.1483 -11.1483 -10.6617 -10.6617 -10.6552 -10.6552 -10.5814 -10.5814 -10.5791 -10.5791 -10.4173 -10.4173 -10.4049 -10.4049 -10.3897 -10.3897 -10.3858 -10.3858 -10.3422 -10.3422 -10.3308 -10.3308 -10.2892 -10.2892 -10.2801 -10.2801 -4.8149 -4.8149 -4.8089 -4.8089 -4.7125 -4.7125 -4.6687 -4.6687 -2.0999 -2.0999 -1.9970 -1.9970 -1.6986 -1.6986 -1.6766 -1.6766 -1.2988 -1.2988 -1.2038 -1.2038 -0.9957 -0.9957 -0.9170 -0.9170 -0.8691 -0.8691 -0.8665 -0.8665 -0.7343 -0.7343 -0.7219 -0.7219 0.5491 0.5491 0.8094 0.8094 1.1314 1.1314 1.1756 1.1756 1.3761 1.3761 1.4568 1.4568 1.5933 1.5933 1.6429 1.6429 4.6967 4.6967 4.7770 4.7770 4.9076 4.9076 5.0344 5.0344 5.2176 5.2176 5.3213 5.3213 5.3306 5.3306 5.4672 5.4672 5.6380 5.6380 6.0380 6.0380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3329-0.0655 ( 13604 PWs) bands (ev): -26.9877 -26.9877 -26.9872 -26.9872 -26.9833 -26.9833 -26.9829 -26.9829 -13.5566 -13.5566 -13.5182 -13.5182 -13.4859 -13.4859 -13.4422 -13.4422 -11.2404 -11.2404 -11.2182 -11.2182 -11.1603 -11.1603 -11.1279 -11.1279 -10.6709 -10.6709 -10.6443 -10.6443 -10.6153 -10.6153 -10.5765 -10.5765 -10.4237 -10.4237 -10.4110 -10.4110 -10.3977 -10.3977 -10.3885 -10.3885 -10.3556 -10.3556 -10.3218 -10.3218 -10.3109 -10.3109 -10.2892 -10.2892 -4.8075 -4.8075 -4.7973 -4.7973 -4.7410 -4.7410 -4.6587 -4.6587 -2.1233 -2.1233 -1.9185 -1.9185 -1.7515 -1.7515 -1.7211 -1.7211 -1.3471 -1.3471 -1.1829 -1.1829 -1.0996 -1.0996 -1.0493 -1.0493 -0.9696 -0.9696 -0.9279 -0.9279 -0.8496 -0.8496 -0.8048 -0.8048 0.5061 0.5061 0.8719 0.8719 1.0995 1.0995 1.1327 1.1327 1.3381 1.3381 1.4478 1.4478 1.5611 1.5611 1.6037 1.6037 4.7490 4.7490 4.8326 4.8326 5.0554 5.0554 5.1614 5.1614 5.2002 5.2002 5.2787 5.2787 5.4096 5.4096 5.4800 5.4800 5.8842 5.8842 6.3293 6.3293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3329 0.1528 ( 13601 PWs) bands (ev): -26.9877 -26.9877 -26.9873 -26.9873 -26.9832 -26.9832 -26.9830 -26.9830 -13.5491 -13.5491 -13.5338 -13.5338 -13.4728 -13.4728 -13.4471 -13.4471 -11.2520 -11.2520 -11.2042 -11.2042 -11.1534 -11.1534 -11.1367 -11.1367 -10.6728 -10.6728 -10.6442 -10.6442 -10.6159 -10.6159 -10.5749 -10.5749 -10.4233 -10.4233 -10.4108 -10.4108 -10.4027 -10.4027 -10.3850 -10.3850 -10.3547 -10.3547 -10.3227 -10.3227 -10.3108 -10.3108 -10.2882 -10.2882 -4.8173 -4.8173 -4.7981 -4.7981 -4.6958 -4.6958 -4.6937 -4.6937 -2.0785 -2.0785 -1.9891 -1.9891 -1.7520 -1.7520 -1.7219 -1.7219 -1.2709 -1.2709 -1.1977 -1.1977 -1.1140 -1.1140 -1.0807 -1.0807 -0.9462 -0.9462 -0.9285 -0.9285 -0.8807 -0.8807 -0.7893 -0.7893 0.6307 0.6307 0.7610 0.7610 1.0585 1.0585 1.1888 1.1888 1.2716 1.2716 1.4660 1.4660 1.5774 1.5774 1.6010 1.6010 4.7489 4.7489 4.8879 4.8879 5.0090 5.0090 5.1462 5.1462 5.2377 5.2377 5.2543 5.2543 5.4072 5.4072 5.5320 5.5320 5.9319 5.9319 6.1742 6.1742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3329-0.2838 ( 13581 PWs) bands (ev): -26.9876 -26.9876 -26.9874 -26.9874 -26.9832 -26.9832 -26.9830 -26.9830 -13.5513 -13.5513 -13.5325 -13.5325 -13.4664 -13.4664 -13.4527 -13.4527 -11.2534 -11.2534 -11.1940 -11.1940 -11.1667 -11.1667 -11.1325 -11.1325 -10.6724 -10.6724 -10.6436 -10.6436 -10.6163 -10.6163 -10.5750 -10.5750 -10.4205 -10.4205 -10.4151 -10.4151 -10.4024 -10.4024 -10.3836 -10.3836 -10.3552 -10.3552 -10.3233 -10.3233 -10.3078 -10.3078 -10.2902 -10.2902 -4.8154 -4.8154 -4.7805 -4.7805 -4.7496 -4.7496 -4.6594 -4.6594 -2.0847 -2.0847 -1.9761 -1.9761 -1.7606 -1.7606 -1.7123 -1.7123 -1.2922 -1.2922 -1.2044 -1.2044 -1.0813 -1.0813 -1.0495 -1.0495 -0.9784 -0.9784 -0.9434 -0.9434 -0.8816 -0.8816 -0.7907 -0.7907 0.5814 0.5814 0.8284 0.8284 1.0555 1.0555 1.1560 1.1560 1.3503 1.3503 1.4331 1.4331 1.5590 1.5590 1.5993 1.5993 4.7916 4.7916 4.8345 4.8345 4.9668 4.9668 5.1655 5.1655 5.1766 5.1766 5.3824 5.3824 5.4170 5.4170 5.5016 5.5016 5.9598 5.9598 6.1874 6.1874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6658-0.1310 ( 13617 PWs) bands (ev): -26.9861 -26.9861 -26.9857 -26.9857 -26.9826 -26.9826 -26.9822 -26.9822 -13.5491 -13.5491 -13.5038 -13.5038 -13.4677 -13.4677 -13.4413 -13.4413 -11.2276 -11.2276 -11.1885 -11.1885 -11.1374 -11.1374 -11.0859 -11.0859 -10.6772 -10.6772 -10.6593 -10.6593 -10.6267 -10.6267 -10.5977 -10.5977 -10.4324 -10.4324 -10.4227 -10.4227 -10.4142 -10.4142 -10.4010 -10.4010 -10.3739 -10.3739 -10.3469 -10.3469 -10.3096 -10.3096 -10.2981 -10.2981 -4.8046 -4.8046 -4.7966 -4.7966 -4.7312 -4.7312 -4.6749 -4.6749 -2.0734 -2.0734 -1.9069 -1.9069 -1.8638 -1.8638 -1.8474 -1.8474 -1.4101 -1.4101 -1.3646 -1.3646 -1.1951 -1.1951 -1.1526 -1.1526 -1.1194 -1.1194 -0.9661 -0.9661 -0.9146 -0.9146 -0.8738 -0.8738 0.6422 0.6422 0.7611 0.7611 0.9217 0.9217 1.1030 1.1030 1.3030 1.3030 1.3944 1.3944 1.5592 1.5592 1.5818 1.5818 4.7196 4.7196 4.9689 4.9689 4.9792 4.9792 5.1689 5.1689 5.3145 5.3145 5.3497 5.3497 5.5126 5.5126 5.5491 5.5491 6.2486 6.2486 6.3266 6.3266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6658 0.0873 ( 13618 PWs) bands (ev): -26.9860 -26.9860 -26.9857 -26.9857 -26.9825 -26.9825 -26.9823 -26.9823 -13.5399 -13.5399 -13.5198 -13.5198 -13.4588 -13.4588 -13.4435 -13.4435 -11.2336 -11.2336 -11.1810 -11.1810 -11.1227 -11.1227 -11.1024 -11.1024 -10.6793 -10.6793 -10.6613 -10.6613 -10.6222 -10.6222 -10.5974 -10.5974 -10.4310 -10.4310 -10.4272 -10.4272 -10.4134 -10.4134 -10.4063 -10.4063 -10.3633 -10.3633 -10.3440 -10.3440 -10.3129 -10.3129 -10.3011 -10.3011 -4.8112 -4.8112 -4.7914 -4.7914 -4.7034 -4.7034 -4.7020 -4.7020 -2.0275 -2.0275 -1.9564 -1.9564 -1.8805 -1.8805 -1.8425 -1.8425 -1.3874 -1.3874 -1.3800 -1.3800 -1.1773 -1.1773 -1.1559 -1.1559 -1.0766 -1.0766 -1.0119 -1.0119 -0.9155 -0.9155 -0.8782 -0.8782 0.7045 0.7045 0.7263 0.7263 0.9853 0.9853 1.0080 1.0080 1.3044 1.3044 1.3711 1.3711 1.5688 1.5688 1.5927 1.5927 4.7480 4.7480 4.9393 4.9393 5.0952 5.0952 5.1036 5.1036 5.2482 5.2482 5.3447 5.3447 5.5302 5.5302 5.5706 5.5706 6.2509 6.2509 6.3141 6.3141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6658-0.3493 ( 13623 PWs) bands (ev): -26.9860 -26.9860 -26.9858 -26.9858 -26.9825 -26.9825 -26.9823 -26.9823 -13.5411 -13.5411 -13.5191 -13.5191 -13.4549 -13.4549 -13.4470 -13.4470 -11.2153 -11.2153 -11.1992 -11.1992 -11.1309 -11.1309 -11.0959 -11.0959 -10.6769 -10.6769 -10.6614 -10.6614 -10.6261 -10.6261 -10.5948 -10.5948 -10.4318 -10.4318 -10.4230 -10.4230 -10.4168 -10.4168 -10.4040 -10.4040 -10.3605 -10.3605 -10.3436 -10.3436 -10.3131 -10.3131 -10.3057 -10.3057 -4.8053 -4.8053 -4.7918 -4.7918 -4.7338 -4.7338 -4.6768 -4.6768 -2.0385 -2.0385 -1.9357 -1.9357 -1.8837 -1.8837 -1.8515 -1.8515 -1.3881 -1.3881 -1.3517 -1.3517 -1.2096 -1.2096 -1.1704 -1.1704 -1.0886 -1.0886 -0.9811 -0.9811 -0.9006 -0.9006 -0.8899 -0.8899 0.6656 0.6656 0.7669 0.7669 0.9285 0.9285 1.0933 1.0933 1.2502 1.2502 1.4100 1.4100 1.5636 1.5636 1.5842 1.5842 4.7959 4.7959 4.8576 4.8576 4.9975 4.9975 5.2322 5.2322 5.2957 5.2957 5.3254 5.3254 5.4945 5.4945 5.5771 5.5771 6.2194 6.2194 6.3526 6.3526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 13586 PWs) bands (ev): -26.9885 -26.9885 -26.9882 -26.9882 -26.9838 -26.9838 -26.9836 -26.9836 -13.5521 -13.5521 -13.5358 -13.5358 -13.4956 -13.4956 -13.4680 -13.4680 -11.1861 -11.1861 -11.1583 -11.1583 -11.1264 -11.1264 -11.1086 -11.1086 -10.6730 -10.6730 -10.6520 -10.6520 -10.6321 -10.6321 -10.5859 -10.5859 -10.4266 -10.4266 -10.4021 -10.4021 -10.3969 -10.3969 -10.3886 -10.3886 -10.3826 -10.3826 -10.3572 -10.3572 -10.3421 -10.3421 -10.3210 -10.3210 -4.7685 -4.7685 -4.7627 -4.7627 -4.6915 -4.6915 -4.6413 -4.6413 -2.1959 -2.1959 -2.0812 -2.0812 -1.7922 -1.7922 -1.6474 -1.6474 -1.2659 -1.2659 -1.2172 -1.2172 -0.9580 -0.9580 -0.9200 -0.9200 -0.8596 -0.8596 -0.8413 -0.8413 -0.7154 -0.7154 -0.7105 -0.7105 0.6706 0.6706 1.0505 1.0505 1.1285 1.1285 1.1969 1.1969 1.3050 1.3050 1.3348 1.3348 1.4247 1.4247 1.5467 1.5467 4.8694 4.8694 4.9215 4.9215 4.9412 4.9412 5.0461 5.0461 5.1017 5.1017 5.2615 5.2615 5.3028 5.3028 5.4255 5.4255 5.7825 5.7825 6.2462 6.2462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.2183 ( 13612 PWs) bands (ev): -26.9884 -26.9884 -26.9883 -26.9883 -26.9838 -26.9838 -26.9837 -26.9837 -13.5491 -13.5491 -13.5414 -13.5414 -13.4872 -13.4872 -13.4738 -13.4738 -11.1789 -11.1789 -11.1628 -11.1628 -11.1244 -11.1244 -11.1138 -11.1138 -10.6676 -10.6676 -10.6570 -10.6570 -10.6316 -10.6316 -10.5863 -10.5863 -10.4215 -10.4215 -10.4092 -10.4092 -10.3938 -10.3938 -10.3892 -10.3892 -10.3838 -10.3838 -10.3600 -10.3600 -10.3371 -10.3371 -10.3225 -10.3225 -4.7674 -4.7674 -4.7590 -4.7590 -4.6831 -4.6831 -4.6559 -4.6559 -2.1654 -2.1654 -2.1015 -2.1015 -1.7610 -1.7610 -1.6756 -1.6756 -1.2793 -1.2793 -1.2435 -1.2435 -0.9582 -0.9582 -0.9326 -0.9326 -0.8435 -0.8435 -0.8341 -0.8341 -0.7167 -0.7167 -0.7027 -0.7027 0.7747 0.7747 0.9735 0.9735 1.1439 1.1439 1.1911 1.1911 1.2758 1.2758 1.3515 1.3515 1.4372 1.4372 1.5110 1.5110 4.8752 4.8752 4.8985 4.8985 4.9813 4.9813 5.0401 5.0401 5.1466 5.1466 5.2224 5.2224 5.3104 5.3104 5.3821 5.3821 5.8808 5.8808 6.0821 6.0821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3329-0.0655 ( 13595 PWs) bands (ev): -26.9875 -26.9875 -26.9873 -26.9873 -26.9833 -26.9833 -26.9831 -26.9831 -13.5447 -13.5447 -13.5255 -13.5255 -13.4875 -13.4875 -13.4655 -13.4655 -11.1722 -11.1722 -11.1539 -11.1539 -11.1323 -11.1323 -11.0948 -11.0948 -10.6727 -10.6727 -10.6560 -10.6560 -10.6423 -10.6423 -10.5893 -10.5893 -10.4257 -10.4257 -10.4136 -10.4136 -10.4037 -10.4037 -10.3958 -10.3958 -10.3863 -10.3863 -10.3610 -10.3610 -10.3363 -10.3363 -10.3274 -10.3274 -4.7791 -4.7791 -4.7689 -4.7689 -4.7078 -4.7078 -4.6533 -4.6533 -2.1485 -2.1485 -2.0373 -2.0373 -1.8122 -1.8122 -1.6985 -1.6985 -1.2472 -1.2472 -1.2253 -1.2253 -1.0668 -1.0668 -1.0445 -1.0445 -0.9517 -0.9517 -0.9098 -0.9098 -0.8614 -0.8614 -0.8248 -0.8248 0.7360 0.7360 0.9850 0.9850 1.0974 1.0974 1.1503 1.1503 1.2843 1.2843 1.3314 1.3314 1.4084 1.4084 1.4884 1.4884 4.9199 4.9199 4.9521 4.9521 5.0301 5.0301 5.1027 5.1027 5.1914 5.1914 5.2263 5.2263 5.4146 5.4146 5.4984 5.4984 6.0436 6.0436 6.2759 6.2759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3329 0.1528 ( 13600 PWs) bands (ev): -26.9875 -26.9875 -26.9873 -26.9873 -26.9833 -26.9833 -26.9831 -26.9831 -13.5400 -13.5400 -13.5329 -13.5329 -13.4819 -13.4819 -13.4684 -13.4684 -11.1804 -11.1804 -11.1470 -11.1470 -11.1280 -11.1280 -11.0970 -11.0970 -10.6709 -10.6709 -10.6603 -10.6603 -10.6429 -10.6429 -10.5870 -10.5870 -10.4253 -10.4253 -10.4161 -10.4161 -10.4044 -10.4044 -10.3945 -10.3945 -10.3838 -10.3838 -10.3660 -10.3660 -10.3340 -10.3340 -10.3255 -10.3255 -4.7740 -4.7740 -4.7704 -4.7704 -4.6980 -4.6980 -4.6681 -4.6681 -2.1190 -2.1190 -2.0622 -2.0622 -1.7721 -1.7721 -1.7311 -1.7311 -1.2880 -1.2880 -1.2328 -1.2328 -1.0845 -1.0845 -1.0238 -1.0238 -0.9217 -0.9217 -0.9046 -0.9046 -0.8605 -0.8605 -0.8305 -0.8305 0.8328 0.8328 0.9159 0.9159 1.0957 1.0957 1.1656 1.1656 1.2481 1.2481 1.3443 1.3443 1.4055 1.4055 1.4700 1.4700 4.9434 4.9434 4.9524 4.9524 5.0419 5.0419 5.1183 5.1183 5.1734 5.1734 5.2011 5.2011 5.4089 5.4089 5.5017 5.5017 6.0031 6.0031 6.2169 6.2169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3329-0.2838 ( 13613 PWs) bands (ev): -26.9875 -26.9875 -26.9874 -26.9874 -26.9832 -26.9832 -26.9831 -26.9831 -13.5421 -13.5421 -13.5308 -13.5308 -13.4796 -13.4796 -13.4707 -13.4707 -11.1796 -11.1796 -11.1428 -11.1428 -11.1327 -11.1327 -11.0975 -11.0975 -10.6734 -10.6734 -10.6585 -10.6585 -10.6409 -10.6409 -10.5878 -10.5878 -10.4269 -10.4269 -10.4141 -10.4141 -10.4055 -10.4055 -10.3951 -10.3951 -10.3865 -10.3865 -10.3596 -10.3596 -10.3370 -10.3370 -10.3254 -10.3254 -4.7786 -4.7786 -4.7645 -4.7645 -4.7114 -4.7114 -4.6554 -4.6554 -2.1236 -2.1236 -2.0547 -2.0547 -1.8054 -1.8054 -1.6971 -1.6971 -1.2876 -1.2876 -1.2172 -1.2172 -1.0928 -1.0928 -1.0293 -1.0293 -0.9626 -0.9626 -0.8929 -0.8929 -0.8689 -0.8689 -0.8026 -0.8026 0.7907 0.7907 0.9817 0.9817 1.0938 1.0938 1.1613 1.1613 1.2673 1.2673 1.3066 1.3066 1.3948 1.3948 1.4883 1.4883 4.9430 4.9430 4.9595 4.9595 5.0075 5.0075 5.0802 5.0802 5.1659 5.1659 5.2905 5.2905 5.4340 5.4340 5.4544 5.4544 6.0872 6.0872 6.1584 6.1584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6658-0.1310 ( 13620 PWs) bands (ev): -26.9859 -26.9859 -26.9857 -26.9857 -26.9825 -26.9825 -26.9823 -26.9823 -13.5334 -13.5334 -13.5088 -13.5088 -13.4734 -13.4734 -13.4620 -13.4620 -11.1840 -11.1840 -11.1371 -11.1371 -11.1165 -11.1165 -11.0641 -11.0641 -10.6826 -10.6826 -10.6675 -10.6675 -10.6409 -10.6409 -10.6072 -10.6072 -10.4322 -10.4322 -10.4202 -10.4202 -10.4165 -10.4165 -10.4088 -10.4088 -10.3952 -10.3952 -10.3757 -10.3757 -10.3304 -10.3304 -10.3209 -10.3209 -4.8049 -4.8049 -4.7691 -4.7691 -4.7320 -4.7320 -4.6814 -4.6814 -2.0569 -2.0569 -1.9685 -1.9685 -1.8706 -1.8706 -1.8068 -1.8068 -1.3402 -1.3402 -1.2798 -1.2798 -1.2428 -1.2428 -1.1812 -1.1812 -1.1371 -1.1371 -1.0193 -1.0193 -0.9007 -0.9007 -0.8767 -0.8767 0.8273 0.8273 0.8973 0.8973 0.9966 0.9966 1.1106 1.1106 1.2134 1.2134 1.3116 1.3116 1.3580 1.3580 1.4330 1.4330 4.9170 4.9170 4.9707 4.9707 5.0334 5.0334 5.1507 5.1507 5.2176 5.2176 5.3126 5.3126 5.5418 5.5418 5.5821 5.5821 6.2580 6.2580 6.3041 6.3041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6658 0.0873 ( 13615 PWs) bands (ev): -26.9859 -26.9859 -26.9858 -26.9858 -26.9825 -26.9825 -26.9824 -26.9824 -13.5274 -13.5274 -13.5166 -13.5166 -13.4703 -13.4703 -13.4634 -13.4634 -11.1810 -11.1810 -11.1432 -11.1432 -11.1013 -11.1013 -11.0771 -11.0771 -10.6819 -10.6819 -10.6708 -10.6708 -10.6398 -10.6398 -10.6042 -10.6042 -10.4337 -10.4337 -10.4236 -10.4236 -10.4143 -10.4143 -10.4044 -10.4044 -10.3957 -10.3957 -10.3753 -10.3753 -10.3309 -10.3309 -10.3227 -10.3227 -4.7953 -4.7953 -4.7839 -4.7839 -4.7143 -4.7143 -4.6947 -4.6947 -2.0208 -2.0208 -1.9934 -1.9934 -1.8482 -1.8482 -1.8291 -1.8291 -1.3731 -1.3731 -1.3263 -1.3263 -1.2038 -1.2038 -1.1567 -1.1567 -1.1082 -1.1082 -1.0469 -1.0469 -0.8971 -0.8971 -0.8783 -0.8783 0.8624 0.8624 0.8899 0.8899 1.0222 1.0222 1.0497 1.0497 1.2466 1.2466 1.3070 1.3070 1.3698 1.3698 1.3977 1.3977 4.9354 4.9354 4.9734 4.9734 5.0858 5.0858 5.1391 5.1391 5.2173 5.2173 5.2379 5.2379 5.5376 5.5376 5.5939 5.5939 6.2380 6.2380 6.3449 6.3449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6658-0.3493 ( 13617 PWs) bands (ev): -26.9859 -26.9859 -26.9858 -26.9858 -26.9825 -26.9825 -26.9824 -26.9824 -13.5288 -13.5288 -13.5155 -13.5155 -13.4694 -13.4694 -13.4641 -13.4641 -11.1665 -11.1665 -11.1518 -11.1518 -11.1089 -11.1089 -11.0777 -11.0777 -10.6810 -10.6810 -10.6697 -10.6697 -10.6400 -10.6400 -10.6040 -10.6040 -10.4320 -10.4320 -10.4224 -10.4224 -10.4141 -10.4141 -10.4082 -10.4082 -10.3928 -10.3928 -10.3721 -10.3721 -10.3325 -10.3325 -10.3263 -10.3263 -4.7998 -4.7998 -4.7771 -4.7771 -4.7273 -4.7273 -4.6837 -4.6837 -2.0356 -2.0356 -1.9636 -1.9636 -1.8890 -1.8890 -1.8067 -1.8067 -1.3570 -1.3570 -1.3273 -1.3273 -1.2020 -1.2020 -1.1701 -1.1701 -1.1290 -1.1290 -1.0329 -1.0329 -0.8897 -0.8897 -0.8801 -0.8801 0.8387 0.8387 0.9245 0.9245 0.9984 0.9984 1.1145 1.1145 1.1987 1.1987 1.3006 1.3006 1.3365 1.3365 1.4351 1.4351 4.9389 4.9389 4.9700 4.9700 5.0598 5.0598 5.1559 5.1559 5.1871 5.1871 5.2940 5.2940 5.5468 5.5468 5.5628 5.5628 6.2775 6.2775 6.3084 6.3084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.2183 ( 13612 PWs) bands (ev): -26.9884 -26.9884 -26.9883 -26.9883 -26.9838 -26.9838 -26.9836 -26.9836 -13.5491 -13.5491 -13.5414 -13.5414 -13.4872 -13.4872 -13.4738 -13.4738 -11.1789 -11.1789 -11.1628 -11.1628 -11.1245 -11.1245 -11.1138 -11.1138 -10.6676 -10.6676 -10.6570 -10.6570 -10.6316 -10.6316 -10.5863 -10.5863 -10.4215 -10.4215 -10.4092 -10.4092 -10.3938 -10.3938 -10.3892 -10.3892 -10.3838 -10.3838 -10.3600 -10.3600 -10.3371 -10.3371 -10.3225 -10.3225 -4.7675 -4.7675 -4.7590 -4.7590 -4.6831 -4.6831 -4.6559 -4.6559 -2.1655 -2.1655 -2.1015 -2.1015 -1.7610 -1.7610 -1.6757 -1.6757 -1.2792 -1.2792 -1.2435 -1.2435 -0.9582 -0.9582 -0.9326 -0.9326 -0.8435 -0.8435 -0.8342 -0.8342 -0.7166 -0.7166 -0.7027 -0.7027 0.7746 0.7746 0.9735 0.9735 1.1439 1.1439 1.1911 1.1911 1.2758 1.2758 1.3515 1.3515 1.4372 1.4372 1.5110 1.5110 4.8752 4.8752 4.8985 4.8985 4.9812 4.9812 5.0401 5.0401 5.1466 5.1466 5.2224 5.2224 5.3104 5.3104 5.3821 5.3821 5.8808 5.8808 6.0821 6.0821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3329 0.0655 ( 13595 PWs) bands (ev): -26.9875 -26.9875 -26.9873 -26.9873 -26.9833 -26.9833 -26.9831 -26.9831 -13.5447 -13.5447 -13.5255 -13.5255 -13.4875 -13.4875 -13.4655 -13.4655 -11.1722 -11.1722 -11.1538 -11.1538 -11.1322 -11.1322 -11.0948 -11.0948 -10.6727 -10.6727 -10.6561 -10.6561 -10.6423 -10.6423 -10.5893 -10.5893 -10.4258 -10.4258 -10.4136 -10.4136 -10.4037 -10.4037 -10.3958 -10.3958 -10.3863 -10.3863 -10.3610 -10.3610 -10.3363 -10.3363 -10.3274 -10.3274 -4.7792 -4.7792 -4.7688 -4.7688 -4.7077 -4.7077 -4.6533 -4.6533 -2.1485 -2.1485 -2.0373 -2.0373 -1.8122 -1.8122 -1.6985 -1.6985 -1.2472 -1.2472 -1.2253 -1.2253 -1.0669 -1.0669 -1.0445 -1.0445 -0.9517 -0.9517 -0.9099 -0.9099 -0.8614 -0.8614 -0.8248 -0.8248 0.7360 0.7360 0.9850 0.9850 1.0973 1.0973 1.1503 1.1503 1.2843 1.2843 1.3314 1.3314 1.4084 1.4084 1.4884 1.4884 4.9200 4.9200 4.9521 4.9521 5.0300 5.0300 5.1027 5.1027 5.1914 5.1914 5.2263 5.2263 5.4147 5.4147 5.4983 5.4983 6.0436 6.0436 6.2758 6.2759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3329-0.1528 ( 13600 PWs) bands (ev): -26.9875 -26.9875 -26.9873 -26.9873 -26.9833 -26.9833 -26.9831 -26.9831 -13.5400 -13.5400 -13.5329 -13.5329 -13.4820 -13.4820 -13.4683 -13.4683 -11.1804 -11.1804 -11.1469 -11.1469 -11.1279 -11.1279 -11.0971 -11.0971 -10.6709 -10.6709 -10.6603 -10.6603 -10.6429 -10.6429 -10.5870 -10.5870 -10.4253 -10.4253 -10.4162 -10.4162 -10.4044 -10.4044 -10.3945 -10.3945 -10.3838 -10.3838 -10.3660 -10.3660 -10.3339 -10.3339 -10.3255 -10.3255 -4.7740 -4.7740 -4.7703 -4.7703 -4.6980 -4.6980 -4.6682 -4.6682 -2.1190 -2.1190 -2.0622 -2.0622 -1.7721 -1.7721 -1.7311 -1.7311 -1.2880 -1.2880 -1.2328 -1.2328 -1.0846 -1.0846 -1.0238 -1.0238 -0.9217 -0.9217 -0.9046 -0.9046 -0.8605 -0.8605 -0.8305 -0.8305 0.8328 0.8328 0.9159 0.9159 1.0957 1.0957 1.1656 1.1656 1.2481 1.2481 1.3443 1.3443 1.4054 1.4054 1.4700 1.4700 4.9434 4.9434 4.9524 4.9524 5.0419 5.0419 5.1183 5.1183 5.1734 5.1734 5.2011 5.2011 5.4089 5.4089 5.5016 5.5016 6.0032 6.0032 6.2168 6.2168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3329 0.2838 ( 13613 PWs) bands (ev): -26.9875 -26.9875 -26.9874 -26.9874 -26.9832 -26.9832 -26.9832 -26.9832 -13.5421 -13.5421 -13.5308 -13.5308 -13.4797 -13.4797 -13.4706 -13.4706 -11.1796 -11.1796 -11.1427 -11.1427 -11.1327 -11.1327 -11.0976 -11.0976 -10.6734 -10.6734 -10.6585 -10.6585 -10.6409 -10.6409 -10.5878 -10.5878 -10.4269 -10.4269 -10.4141 -10.4141 -10.4055 -10.4055 -10.3951 -10.3951 -10.3865 -10.3865 -10.3596 -10.3596 -10.3370 -10.3370 -10.3254 -10.3254 -4.7786 -4.7786 -4.7645 -4.7645 -4.7114 -4.7114 -4.6555 -4.6555 -2.1236 -2.1236 -2.0547 -2.0547 -1.8054 -1.8054 -1.6971 -1.6971 -1.2876 -1.2876 -1.2172 -1.2172 -1.0928 -1.0928 -1.0293 -1.0293 -0.9626 -0.9626 -0.8930 -0.8930 -0.8689 -0.8689 -0.8026 -0.8026 0.7907 0.7907 0.9817 0.9817 1.0938 1.0938 1.1612 1.1612 1.2673 1.2673 1.3066 1.3066 1.3948 1.3948 1.4883 1.4883 4.9431 4.9431 4.9595 4.9595 5.0075 5.0075 5.0802 5.0802 5.1658 5.1658 5.2905 5.2905 5.4341 5.4341 5.4543 5.4543 6.0872 6.0872 6.1584 6.1584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.6658 0.1310 ( 13620 PWs) bands (ev): -26.9859 -26.9859 -26.9857 -26.9857 -26.9825 -26.9825 -26.9823 -26.9823 -13.5334 -13.5334 -13.5088 -13.5088 -13.4734 -13.4734 -13.4620 -13.4620 -11.1840 -11.1840 -11.1371 -11.1371 -11.1165 -11.1165 -11.0641 -11.0641 -10.6826 -10.6826 -10.6675 -10.6675 -10.6409 -10.6409 -10.6072 -10.6072 -10.4322 -10.4322 -10.4202 -10.4202 -10.4165 -10.4165 -10.4088 -10.4088 -10.3953 -10.3953 -10.3757 -10.3757 -10.3304 -10.3304 -10.3209 -10.3209 -4.8049 -4.8049 -4.7690 -4.7690 -4.7320 -4.7320 -4.6814 -4.6814 -2.0569 -2.0569 -1.9685 -1.9685 -1.8706 -1.8706 -1.8068 -1.8068 -1.3402 -1.3402 -1.2798 -1.2798 -1.2428 -1.2428 -1.1812 -1.1812 -1.1371 -1.1371 -1.0193 -1.0193 -0.9007 -0.9007 -0.8767 -0.8767 0.8273 0.8273 0.8973 0.8973 0.9966 0.9966 1.1106 1.1106 1.2135 1.2135 1.3116 1.3116 1.3580 1.3580 1.4330 1.4330 4.9170 4.9170 4.9708 4.9708 5.0334 5.0334 5.1507 5.1507 5.2176 5.2176 5.3126 5.3126 5.5418 5.5418 5.5821 5.5821 6.2580 6.2580 6.3040 6.3040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.6658-0.0873 ( 13615 PWs) bands (ev): -26.9859 -26.9859 -26.9857 -26.9857 -26.9825 -26.9825 -26.9824 -26.9824 -13.5274 -13.5274 -13.5167 -13.5167 -13.4704 -13.4704 -13.4633 -13.4633 -11.1810 -11.1810 -11.1432 -11.1432 -11.1013 -11.1013 -11.0771 -11.0771 -10.6819 -10.6819 -10.6708 -10.6708 -10.6398 -10.6398 -10.6042 -10.6042 -10.4337 -10.4337 -10.4236 -10.4236 -10.4143 -10.4143 -10.4044 -10.4044 -10.3957 -10.3957 -10.3753 -10.3753 -10.3309 -10.3309 -10.3227 -10.3227 -4.7953 -4.7953 -4.7839 -4.7839 -4.7143 -4.7143 -4.6947 -4.6947 -2.0208 -2.0208 -1.9934 -1.9934 -1.8482 -1.8482 -1.8291 -1.8291 -1.3730 -1.3730 -1.3264 -1.3264 -1.2039 -1.2039 -1.1566 -1.1566 -1.1083 -1.1083 -1.0469 -1.0469 -0.8971 -0.8971 -0.8783 -0.8783 0.8624 0.8624 0.8899 0.8899 1.0221 1.0221 1.0497 1.0497 1.2466 1.2466 1.3070 1.3070 1.3698 1.3698 1.3977 1.3977 4.9354 4.9354 4.9735 4.9735 5.0857 5.0857 5.1391 5.1391 5.2173 5.2173 5.2379 5.2379 5.5377 5.5377 5.5939 5.5939 6.2381 6.2381 6.3449 6.3449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.6658 0.3493 ( 13617 PWs) bands (ev): -26.9859 -26.9859 -26.9858 -26.9858 -26.9825 -26.9825 -26.9824 -26.9824 -13.5288 -13.5288 -13.5155 -13.5155 -13.4695 -13.4695 -13.4640 -13.4640 -11.1665 -11.1665 -11.1518 -11.1518 -11.1089 -11.1089 -11.0777 -11.0777 -10.6810 -10.6810 -10.6696 -10.6696 -10.6400 -10.6400 -10.6040 -10.6040 -10.4320 -10.4320 -10.4224 -10.4224 -10.4141 -10.4141 -10.4081 -10.4081 -10.3928 -10.3928 -10.3721 -10.3721 -10.3325 -10.3325 -10.3263 -10.3263 -4.7997 -4.7997 -4.7771 -4.7771 -4.7273 -4.7273 -4.6837 -4.6837 -2.0356 -2.0356 -1.9636 -1.9636 -1.8891 -1.8891 -1.8067 -1.8067 -1.3569 -1.3569 -1.3274 -1.3274 -1.2019 -1.2019 -1.1701 -1.1701 -1.1290 -1.1290 -1.0330 -1.0330 -0.8897 -0.8897 -0.8801 -0.8801 0.8387 0.8387 0.9245 0.9245 0.9984 0.9984 1.1145 1.1145 1.1987 1.1987 1.3006 1.3006 1.3365 1.3365 1.4351 1.4351 4.9389 4.9389 4.9700 4.9700 5.0598 5.0598 5.1559 5.1559 5.1871 5.1871 5.2941 5.2941 5.5467 5.5467 5.5629 5.5629 6.2775 6.2775 6.3084 6.3085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.2054 ev ! total energy = -449.89224947 Ry Harris-Foulkes estimate = -449.89224947 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -181.03977766 Ry hartree contribution = 120.51314899 Ry xc contribution = -110.36282459 Ry ewald contribution = -279.00279621 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file KCSeN.save init_run : 5.62s CPU 5.77s WALL ( 1 calls) electrons : 149.35s CPU 151.83s WALL ( 1 calls) Called by init_run: wfcinit : 4.76s CPU 4.84s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 128.14s CPU 129.58s WALL ( 12 calls) sum_band : 19.55s CPU 20.09s WALL ( 12 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.10s WALL ( 13 calls) newd : 1.48s CPU 1.96s WALL ( 13 calls) mix_rho : 0.08s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.29s WALL ( 575 calls) cegterg : 124.74s CPU 125.98s WALL ( 276 calls) Called by sum_band: sum_band:bec : 1.78s CPU 1.79s WALL ( 276 calls) addusdens : 0.93s CPU 1.31s WALL ( 12 calls) Called by *egterg: h_psi : 86.18s CPU 87.47s WALL ( 1001 calls) s_psi : 7.23s CPU 7.04s WALL ( 1001 calls) g_psi : 0.16s CPU 0.12s WALL ( 702 calls) cdiaghg : 21.46s CPU 21.60s WALL ( 978 calls) cegterg:over : 5.59s CPU 5.52s WALL ( 702 calls) cegterg:upda : 3.49s CPU 3.52s WALL ( 702 calls) cegterg:last : 1.60s CPU 1.54s WALL ( 276 calls) cdiaghg:chol : 0.94s CPU 0.99s WALL ( 978 calls) cdiaghg:inve : 0.64s CPU 0.69s WALL ( 978 calls) cdiaghg:para : 1.39s CPU 1.45s WALL ( 1956 calls) Called by h_psi: h_psi:vloc : 73.68s CPU 74.85s WALL ( 1001 calls) h_psi:vnl : 12.23s CPU 12.37s WALL ( 1001 calls) add_vuspsi : 5.96s CPU 5.97s WALL ( 1001 calls) General routines calbec : 8.58s CPU 8.73s WALL ( 1277 calls) fft : 0.31s CPU 0.32s WALL ( 387 calls) ffts : 0.04s CPU 0.04s WALL ( 100 calls) fftw : 83.63s CPU 84.82s WALL ( 413208 calls) interpolate : 0.11s CPU 0.11s WALL ( 100 calls) Parallel routines fft_scatter : 45.68s CPU 46.90s WALL ( 413695 calls) PWSCF : 2m43.50s CPU 2m49.30s WALL This run was terminated on: 6:27:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=