Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:29:41 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 29 16 4 2405 1036 154 Max 30 17 5 2414 1061 173 Sum 2127 1207 347 173441 75519 11789 bravais-lattice index = 14 lattice parameter (alat) = 6.8448 a.u. unit-cell volume = 1736.8068 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 47.0000 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)= 6.844780 celldm(2)= 1.737872 celldm(3)= 3.116414 celldm(4)= 0.000000 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 1.737872 0.000000 ) a(3) = ( 0.000000 0.000000 3.116414 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.575416 -0.000000 ) b(3) = ( 0.000000 0.000000 0.320882 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found (note: 4 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 = 2 180 deg rotation - cart. axis [1,0,0] 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 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1069605), wk = 0.0277778 k( 3) = ( 0.0000000 0.1438541 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1438541 0.1069605), wk = 0.0277778 k( 5) = ( 0.0000000 -0.2877082 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.2877082 0.1069605), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.1069605), wk = 0.0555556 k( 9) = ( 0.1666667 0.1438541 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1438541 0.1069605), wk = 0.0555556 k( 11) = ( 0.1666667 -0.2877082 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.2877082 0.1069605), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.1069605), wk = 0.0555556 k( 15) = ( 0.3333333 0.1438541 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.1438541 0.1069605), wk = 0.0555556 k( 17) = ( 0.3333333 -0.2877082 -0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.2877082 0.1069605), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.1069605), wk = 0.0277778 k( 21) = ( -0.5000000 0.1438541 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.1438541 0.1069605), wk = 0.0277778 k( 23) = ( -0.5000000 -0.2877082 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.2877082 0.1069605), wk = 0.0277778 k( 25) = ( 0.0000000 0.1438541 -0.1069605), wk = 0.0277778 k( 26) = ( -0.1666667 0.1438541 -0.1069605), wk = 0.0555556 k( 27) = ( -0.3333333 0.1438541 -0.1069605), wk = 0.0555556 k( 28) = ( 0.5000000 0.1438541 -0.1069605), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0277778 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0555556 k( 11) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0555556 k( 17) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 21) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0277778 k( 23) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 k( 25) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0277778 k( 26) = ( -0.1666667 0.2500000 -0.3333333), wk = 0.0555556 k( 27) = ( -0.3333333 0.2500000 -0.3333333), wk = 0.0555556 k( 28) = ( 0.5000000 0.2500000 -0.3333333), wk = 0.0277778 Dense grid: 173441 G-vectors FFT dimensions: ( 40, 72, 125) Smooth grid: 75519 G-vectors FFT dimensions: ( 30, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 278, 120) NL pseudopotentials 0.64 Mb ( 139, 304) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2412) G-vector shells 0.01 Mb ( 1163) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.04 Mb ( 278, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.11 Mb ( 304, 2, 120) Arrays for rho mixing 0.70 Mb ( 5760, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 99.90843, renormalised to 100.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 50.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 27.3 secs total energy = -545.12796159 Ry Harris-Foulkes estimate = -547.11361818 Ry estimated scf accuracy < 2.71828844 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 4.1 total cpu time spent up to now is 43.9 secs total energy = -545.65312610 Ry Harris-Foulkes estimate = -547.04426474 Ry estimated scf accuracy < 2.85976897 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 2.9 total cpu time spent up to now is 55.3 secs total energy = -545.93132727 Ry Harris-Foulkes estimate = -546.01781250 Ry estimated scf accuracy < 0.19010548 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 6.6 total cpu time spent up to now is 79.8 secs total energy = -546.27997921 Ry Harris-Foulkes estimate = -546.38146074 Ry estimated scf accuracy < 0.33224538 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 1.0 total cpu time spent up to now is 89.1 secs total energy = -546.25049357 Ry Harris-Foulkes estimate = -546.29407427 Ry estimated scf accuracy < 0.12043388 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 3.7 total cpu time spent up to now is 103.7 secs total energy = -546.28900283 Ry Harris-Foulkes estimate = -546.29042336 Ry estimated scf accuracy < 0.00236560 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 6.8 total cpu time spent up to now is 126.9 secs total energy = -546.28979409 Ry Harris-Foulkes estimate = -546.29090342 Ry estimated scf accuracy < 0.00288675 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 1.4 total cpu time spent up to now is 136.6 secs total energy = -546.28982966 Ry Harris-Foulkes estimate = -546.28999180 Ry estimated scf accuracy < 0.00053248 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 152.9 secs total energy = -546.29015887 Ry Harris-Foulkes estimate = -546.29016947 Ry estimated scf accuracy < 0.00004996 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-08, avg # of iterations = 1.3 total cpu time spent up to now is 162.4 secs total energy = -546.29014936 Ry Harris-Foulkes estimate = -546.29016013 Ry estimated scf accuracy < 0.00002485 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 3.3 total cpu time spent up to now is 176.6 secs total energy = -546.29015650 Ry Harris-Foulkes estimate = -546.29015668 Ry estimated scf accuracy < 0.00000063 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-10, avg # of iterations = 3.0 total cpu time spent up to now is 187.9 secs total energy = -546.29015652 Ry Harris-Foulkes estimate = -546.29015656 Ry estimated scf accuracy < 0.00000018 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 3.8 total cpu time spent up to now is 201.4 secs total energy = -546.29015654 Ry Harris-Foulkes estimate = -546.29015655 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-11, avg # of iterations = 4.0 total cpu time spent up to now is 217.9 secs total energy = -546.29015655 Ry Harris-Foulkes estimate = -546.29015655 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 1.0 total cpu time spent up to now is 227.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9441 PWs) bands (ev): -21.1396 -21.1396 -21.0934 -21.0934 -21.0827 -21.0827 -21.0402 -21.0402 -18.1442 -18.1442 -18.1270 -18.1270 -17.4103 -17.4103 -17.4098 -17.4098 -15.3589 -15.3589 -15.3444 -15.3444 -14.8146 -14.8146 -14.8111 -14.8111 -6.1760 -6.1760 -6.0177 -6.0177 -5.9168 -5.9168 -5.8311 -5.8311 -5.5965 -5.5965 -5.4995 -5.4995 -5.2970 -5.2970 -5.1006 -5.1006 -4.8660 -4.8660 -4.7780 -4.7780 -4.6136 -4.6136 -4.5936 -4.5936 -4.5821 -4.5821 -4.5506 -4.5506 -2.4596 -2.4596 -2.4399 -2.4399 -2.4062 -2.4062 -2.2041 -2.2041 -1.7205 -1.7205 -1.6439 -1.6439 -1.4312 -1.4312 -1.4084 -1.4084 -1.0387 -1.0387 -0.8437 -0.8437 -0.3833 -0.3833 -0.3656 -0.3656 1.4327 1.4327 1.4860 1.4860 2.4679 2.4679 2.5380 2.5380 2.6554 2.6554 2.6811 2.6811 2.7334 2.7334 2.7654 2.7654 3.7079 3.7079 3.7349 3.7349 3.9005 3.9005 4.0311 4.0311 8.4181 8.4181 8.5059 8.5059 9.0293 9.0293 9.9061 9.9061 10.0885 10.0885 10.5334 10.5334 10.7259 10.7259 10.7782 10.7782 10.9562 10.9562 11.1613 11.1613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1070 ( 9432 PWs) bands (ev): -21.1325 -21.1325 -21.1137 -21.1137 -21.0633 -21.0633 -21.0463 -21.0463 -18.1399 -18.1399 -18.1313 -18.1313 -17.4102 -17.4102 -17.4099 -17.4099 -15.3553 -15.3553 -15.3480 -15.3480 -14.8137 -14.8137 -14.8119 -14.8119 -6.1274 -6.1274 -6.0274 -6.0274 -5.9290 -5.9290 -5.8563 -5.8563 -5.5948 -5.5948 -5.5500 -5.5500 -5.2523 -5.2523 -5.1551 -5.1551 -4.8131 -4.8131 -4.7734 -4.7734 -4.6029 -4.6029 -4.5907 -4.5907 -4.5763 -4.5763 -4.5565 -4.5565 -2.5124 -2.5124 -2.4977 -2.4977 -2.2999 -2.2999 -2.2206 -2.2206 -1.7015 -1.7015 -1.6632 -1.6632 -1.4220 -1.4220 -1.4111 -1.4111 -0.9904 -0.9904 -0.8922 -0.8922 -0.3787 -0.3787 -0.3699 -0.3699 1.4501 1.4501 1.4772 1.4772 2.4847 2.4847 2.5197 2.5197 2.6398 2.6398 2.6541 2.6541 2.7419 2.7419 2.7580 2.7580 3.7343 3.7343 3.7449 3.7449 3.9367 3.9367 4.0040 4.0040 8.4412 8.4412 8.4852 8.4852 9.1618 9.1618 9.5607 9.5607 10.1800 10.1800 10.4425 10.4425 10.6687 10.6687 10.7541 10.7541 10.9944 10.9944 11.1296 11.1296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1439-0.0000 ( 9490 PWs) bands (ev): -21.1300 -21.1300 -21.0897 -21.0897 -21.0857 -21.0857 -21.0480 -21.0480 -18.1455 -18.1455 -18.1332 -18.1332 -17.4140 -17.4140 -17.4136 -17.4136 -15.3569 -15.3569 -15.3470 -15.3470 -14.8035 -14.8035 -14.8011 -14.8011 -6.1748 -6.1748 -6.0717 -6.0717 -5.8933 -5.8933 -5.7708 -5.7708 -5.6704 -5.6704 -5.5123 -5.5123 -5.2396 -5.2396 -5.0468 -5.0468 -4.9502 -4.9502 -4.8079 -4.8079 -4.6065 -4.6065 -4.5910 -4.5910 -4.5765 -4.5765 -4.5515 -4.5515 -2.4928 -2.4928 -2.4055 -2.4055 -2.2158 -2.2158 -2.1779 -2.1779 -1.7269 -1.7269 -1.6724 -1.6724 -1.5465 -1.5465 -1.5124 -1.5124 -0.9846 -0.9846 -0.8453 -0.8453 -0.3940 -0.3940 -0.3813 -0.3813 1.4087 1.4087 1.4372 1.4372 2.4968 2.4968 2.5428 2.5428 2.6729 2.6729 2.6961 2.6961 2.7751 2.7751 2.7949 2.7949 3.7252 3.7252 3.7349 3.7349 3.9235 3.9235 3.9998 3.9998 8.4186 8.4186 8.4847 8.4847 9.3004 9.3004 10.0109 10.0109 10.3827 10.3827 10.6119 10.6119 10.6216 10.6216 10.9450 10.9450 11.0600 11.0600 11.1083 11.1083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1439 0.1070 ( 9472 PWs) bands (ev): -21.1241 -21.1241 -21.1084 -21.1084 -21.0675 -21.0675 -21.0532 -21.0532 -18.1423 -18.1423 -18.1362 -18.1362 -17.4140 -17.4140 -17.4138 -17.4138 -15.3545 -15.3545 -15.3495 -15.3495 -14.8028 -14.8028 -14.8017 -14.8017 -6.1257 -6.1257 -6.0510 -6.0510 -5.9316 -5.9316 -5.8555 -5.8555 -5.6122 -5.6122 -5.5445 -5.5445 -5.2141 -5.2141 -5.1278 -5.1278 -4.8672 -4.8672 -4.8106 -4.8106 -4.5949 -4.5949 -4.5831 -4.5831 -4.5760 -4.5760 -4.5594 -4.5594 -2.4855 -2.4855 -2.4308 -2.4308 -2.2171 -2.2171 -2.1768 -2.1768 -1.7131 -1.7131 -1.6859 -1.6859 -1.5337 -1.5337 -1.5171 -1.5171 -0.9499 -0.9499 -0.8799 -0.8799 -0.3910 -0.3910 -0.3847 -0.3847 1.4126 1.4126 1.4281 1.4281 2.5090 2.5090 2.5322 2.5322 2.6707 2.6707 2.6934 2.6934 2.7792 2.7792 2.7894 2.7894 3.7280 3.7280 3.7394 3.7394 3.9467 3.9467 3.9859 3.9859 8.4366 8.4366 8.4697 8.4697 9.4212 9.4212 9.7841 9.7841 10.3027 10.3027 10.5259 10.5259 10.7797 10.7797 10.8359 10.8359 11.0033 11.0033 11.1467 11.1467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2877 0.0000 ( 9470 PWs) bands (ev): -21.1084 -21.1084 -21.1084 -21.1084 -21.0669 -21.0669 -21.0669 -21.0669 -18.1430 -18.1430 -18.1430 -18.1430 -17.4176 -17.4176 -17.4176 -17.4176 -15.3522 -15.3522 -15.3522 -15.3522 -14.7918 -14.7918 -14.7918 -14.7918 -6.1392 -6.1392 -6.1392 -6.1392 -5.8304 -5.8304 -5.8304 -5.8304 -5.6057 -5.6057 -5.6057 -5.6057 -5.1010 -5.1010 -5.1010 -5.1010 -4.9242 -4.9242 -4.9242 -4.9242 -4.5983 -4.5983 -4.5983 -4.5983 -4.5561 -4.5561 -4.5561 -4.5561 -2.3988 -2.3988 -2.3988 -2.3988 -2.0940 -2.0940 -2.0940 -2.0940 -1.7179 -1.7179 -1.7179 -1.7179 -1.6881 -1.6881 -1.6881 -1.6881 -0.8821 -0.8821 -0.8821 -0.8821 -0.4006 -0.4006 -0.4006 -0.4006 1.3818 1.3818 1.3819 1.3819 2.5375 2.5375 2.5375 2.5375 2.7293 2.7293 2.7294 2.7294 2.8199 2.8199 2.8199 2.8199 3.6960 3.6960 3.6960 3.6960 3.9720 3.9720 3.9720 3.9720 8.4422 8.4422 8.4422 8.4422 10.0583 10.0583 10.0583 10.0583 10.5712 10.5712 10.5712 10.5712 10.7987 10.7987 10.7987 10.7987 11.0190 11.0190 11.0190 11.0190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2877 0.1070 ( 9480 PWs) bands (ev): -21.1083 -21.1083 -21.1083 -21.1083 -21.0671 -21.0671 -21.0671 -21.0671 -18.1429 -18.1429 -18.1429 -18.1429 -17.4177 -17.4177 -17.4177 -17.4177 -15.3522 -15.3522 -15.3522 -15.3522 -14.7918 -14.7918 -14.7918 -14.7918 -6.0952 -6.0952 -6.0952 -6.0952 -5.9030 -5.9030 -5.9030 -5.9030 -5.5809 -5.5809 -5.5809 -5.5809 -5.1339 -5.1339 -5.1339 -5.1339 -4.8898 -4.8898 -4.8898 -4.8898 -4.5870 -4.5870 -4.5870 -4.5870 -4.5615 -4.5615 -4.5615 -4.5615 -2.3885 -2.3885 -2.3885 -2.3885 -2.1165 -2.1165 -2.1164 -2.1164 -1.7175 -1.7175 -1.7175 -1.7175 -1.6804 -1.6804 -1.6804 -1.6804 -0.8812 -0.8812 -0.8812 -0.8812 -0.4012 -0.4012 -0.4012 -0.4012 1.3743 1.3743 1.3743 1.3743 2.5394 2.5394 2.5394 2.5394 2.7422 2.7422 2.7422 2.7422 2.8183 2.8183 2.8184 2.8184 3.6839 3.6839 3.6839 3.6839 3.9800 3.9800 3.9800 3.9800 8.4440 8.4440 8.4440 8.4440 10.1265 10.1265 10.1265 10.1265 10.3389 10.3389 10.3389 10.3389 10.9077 10.9077 10.9077 10.9077 10.9577 10.9577 10.9577 10.9577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 9439 PWs) bands (ev): -21.1156 -21.1156 -21.0718 -21.0718 -21.0621 -21.0621 -21.0210 -21.0210 -18.1313 -18.1313 -18.1212 -18.1212 -17.4032 -17.4032 -17.4001 -17.4001 -15.3481 -15.3481 -15.3362 -15.3362 -14.8053 -14.8053 -14.8047 -14.8047 -6.1336 -6.1336 -6.0095 -6.0095 -5.9290 -5.9290 -5.8400 -5.8400 -5.6315 -5.6315 -5.5433 -5.5433 -5.2554 -5.2554 -5.0786 -5.0786 -4.9208 -4.9208 -4.8261 -4.8261 -4.7971 -4.7971 -4.7903 -4.7903 -4.7348 -4.7348 -4.6746 -4.6746 -2.4393 -2.4393 -2.4037 -2.4037 -2.3205 -2.3205 -2.2055 -2.2055 -1.8759 -1.8759 -1.8512 -1.8512 -1.4404 -1.4404 -1.4246 -1.4246 -1.0262 -1.0262 -0.9157 -0.9157 -0.5385 -0.5385 -0.5176 -0.5176 1.4450 1.4450 1.4631 1.4631 2.4012 2.4012 2.4044 2.4044 2.6538 2.6538 2.6719 2.6719 2.7268 2.7268 2.7291 2.7291 3.7205 3.7205 3.7309 3.7309 3.9192 3.9192 4.0619 4.0619 8.1363 8.1363 8.1593 8.1593 9.4914 9.4914 10.3551 10.3551 10.3893 10.3893 11.0851 11.0851 11.2179 11.2179 11.2296 11.2296 11.3216 11.3216 11.6161 11.6161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1070 ( 9453 PWs) bands (ev): -21.1090 -21.1090 -21.0913 -21.0913 -21.0433 -21.0433 -21.0270 -21.0270 -18.1287 -18.1287 -18.1237 -18.1237 -17.4025 -17.4025 -17.4010 -17.4010 -15.3452 -15.3452 -15.3392 -15.3392 -14.8051 -14.8051 -14.8048 -14.8048 -6.0988 -6.0988 -6.0127 -6.0127 -5.9235 -5.9235 -5.8689 -5.8689 -5.6378 -5.6378 -5.5745 -5.5745 -5.2238 -5.2238 -5.1410 -5.1410 -4.8698 -4.8698 -4.8305 -4.8305 -4.7886 -4.7886 -4.7703 -4.7703 -4.7378 -4.7378 -4.6799 -4.6799 -2.4489 -2.4489 -2.4263 -2.4263 -2.2710 -2.2710 -2.2169 -2.2169 -1.8813 -1.8813 -1.8672 -1.8672 -1.4374 -1.4374 -1.4234 -1.4234 -0.9987 -0.9987 -0.9427 -0.9427 -0.5307 -0.5307 -0.5205 -0.5205 1.4486 1.4486 1.4588 1.4588 2.4028 2.4028 2.4059 2.4059 2.6312 2.6312 2.6431 2.6431 2.7421 2.7421 2.7451 2.7451 3.7321 3.7321 3.7401 3.7401 3.9545 3.9545 4.0272 4.0272 8.1517 8.1517 8.1627 8.1627 9.5990 9.5990 9.9638 9.9638 10.5518 10.5518 10.8777 10.8777 11.2487 11.2487 11.3615 11.3616 11.4056 11.4057 11.5322 11.5322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1439-0.0000 ( 9477 PWs) bands (ev): -21.1068 -21.1068 -21.0689 -21.0689 -21.0644 -21.0644 -21.0285 -21.0285 -18.1321 -18.1321 -18.1248 -18.1248 -17.4059 -17.4059 -17.4038 -17.4038 -15.3492 -15.3492 -15.3411 -15.3411 -14.7951 -14.7951 -14.7948 -14.7948 -6.1285 -6.1285 -6.0469 -6.0469 -5.9066 -5.9066 -5.7900 -5.7900 -5.6769 -5.6769 -5.5696 -5.5696 -5.2075 -5.2075 -5.0411 -5.0411 -4.9756 -4.9756 -4.8431 -4.8431 -4.8122 -4.8122 -4.7816 -4.7816 -4.7184 -4.7184 -4.6938 -4.6938 -2.4435 -2.4435 -2.4308 -2.4308 -2.1908 -2.1908 -2.1782 -2.1782 -1.8758 -1.8758 -1.8715 -1.8715 -1.5368 -1.5368 -1.5154 -1.5154 -0.9572 -0.9572 -0.8835 -0.8835 -0.5307 -0.5307 -0.5114 -0.5114 1.4312 1.4312 1.4416 1.4416 2.3768 2.3768 2.3963 2.3963 2.6264 2.6264 2.6753 2.6753 2.7225 2.7225 2.7732 2.7732 3.7469 3.7469 3.7570 3.7570 3.9366 3.9366 4.0216 4.0216 8.1796 8.1796 8.1824 8.1824 9.7437 9.7437 10.4525 10.4525 10.6232 10.6232 10.8845 10.8845 11.3590 11.3590 11.3759 11.3759 11.4928 11.4928 11.5049 11.5049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1439 0.1070 ( 9462 PWs) bands (ev): -21.1012 -21.1012 -21.0865 -21.0865 -21.0473 -21.0473 -21.0335 -21.0335 -18.1302 -18.1302 -18.1266 -18.1266 -17.4054 -17.4054 -17.4044 -17.4044 -15.3472 -15.3472 -15.3431 -15.3431 -14.7950 -14.7950 -14.7948 -14.7948 -6.0924 -6.0924 -6.0285 -6.0285 -5.9221 -5.9221 -5.8543 -5.8543 -5.6531 -5.6531 -5.5862 -5.5862 -5.1868 -5.1868 -5.1175 -5.1175 -4.9133 -4.9133 -4.8688 -4.8688 -4.7902 -4.7902 -4.7513 -4.7513 -4.7264 -4.7264 -4.6954 -4.6954 -2.4420 -2.4420 -2.4273 -2.4273 -2.1893 -2.1893 -2.1792 -2.1792 -1.8851 -1.8851 -1.8794 -1.8794 -1.5319 -1.5319 -1.5181 -1.5181 -0.9377 -0.9377 -0.9005 -0.9005 -0.5245 -0.5245 -0.5150 -0.5150 1.4279 1.4279 1.4350 1.4350 2.3827 2.3827 2.3950 2.3950 2.6299 2.6299 2.6603 2.6603 2.7432 2.7432 2.7648 2.7648 3.7524 3.7524 3.7597 3.7597 3.9571 3.9571 4.0003 4.0003 8.1824 8.1824 8.1880 8.1880 9.8528 9.8528 10.2006 10.2006 10.6123 10.6123 10.9311 10.9311 11.3121 11.3121 11.3825 11.3825 11.5071 11.5071 11.5284 11.5284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.2877 0.0000 ( 9470 PWs) bands (ev): -21.0868 -21.0868 -21.0868 -21.0868 -21.0465 -21.0465 -21.0465 -21.0465 -18.1307 -18.1307 -18.1307 -18.1307 -17.4080 -17.4080 -17.4080 -17.4080 -15.3480 -15.3480 -15.3480 -15.3480 -14.7851 -14.7851 -14.7850 -14.7850 -6.1117 -6.1117 -6.0816 -6.0816 -5.8632 -5.8632 -5.8034 -5.8034 -5.6585 -5.6585 -5.6305 -5.6305 -5.1013 -5.1013 -5.0851 -5.0851 -4.9671 -4.9671 -4.9192 -4.9192 -4.8086 -4.8086 -4.8014 -4.8014 -4.7077 -4.7077 -4.6793 -4.6793 -2.4323 -2.4323 -2.4209 -2.4209 -2.1303 -2.1303 -2.1242 -2.1242 -1.8651 -1.8651 -1.8635 -1.8635 -1.6443 -1.6443 -1.6350 -1.6350 -0.8736 -0.8736 -0.8658 -0.8658 -0.5199 -0.5199 -0.5178 -0.5178 1.4095 1.4095 1.4141 1.4141 2.3815 2.3815 2.3829 2.3829 2.6501 2.6501 2.6611 2.6611 2.7515 2.7515 2.7623 2.7623 3.7580 3.7580 3.7649 3.7649 3.9720 3.9720 3.9722 3.9722 8.2089 8.2089 8.2101 8.2101 10.4982 10.4982 10.4987 10.4987 10.8746 10.8746 10.8799 10.8799 11.0428 11.0428 11.0434 11.0434 11.4943 11.4943 11.4967 11.4967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.2877 0.1070 ( 9478 PWs) bands (ev): -21.0867 -21.0867 -21.0867 -21.0867 -21.0466 -21.0466 -21.0466 -21.0466 -18.1306 -18.1306 -18.1306 -18.1306 -17.4081 -17.4081 -17.4080 -17.4080 -15.3480 -15.3480 -15.3480 -15.3480 -14.7851 -14.7851 -14.7850 -14.7850 -6.0728 -6.0728 -6.0492 -6.0492 -5.9061 -5.9061 -5.8713 -5.8713 -5.6344 -5.6344 -5.6241 -5.6241 -5.1191 -5.1191 -5.1138 -5.1138 -4.9462 -4.9462 -4.9282 -4.9282 -4.7764 -4.7764 -4.7722 -4.7722 -4.7096 -4.7096 -4.6907 -4.6907 -2.4238 -2.4238 -2.4179 -2.4179 -2.1310 -2.1310 -2.1278 -2.1278 -1.8718 -1.8718 -1.8709 -1.8709 -1.6438 -1.6438 -1.6392 -1.6392 -0.8681 -0.8681 -0.8642 -0.8642 -0.5195 -0.5195 -0.5185 -0.5185 1.4028 1.4028 1.4050 1.4050 2.3821 2.3821 2.3827 2.3827 2.6702 2.6702 2.6774 2.6774 2.7453 2.7453 2.7526 2.7526 3.7563 3.7563 3.7597 3.7597 3.9739 3.9739 3.9740 3.9740 8.2111 8.2111 8.2117 8.2117 10.4638 10.4638 10.4640 10.4640 10.8666 10.8666 10.8685 10.8685 11.1609 11.1609 11.1633 11.1633 11.3900 11.3900 11.3906 11.3906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9447 PWs) bands (ev): -21.0668 -21.0668 -21.0278 -21.0278 -21.0204 -21.0204 -20.9823 -20.9823 -18.1099 -18.1099 -18.1053 -18.1053 -17.3903 -17.3903 -17.3798 -17.3798 -15.3265 -15.3265 -15.3199 -15.3199 -14.7919 -14.7919 -14.7865 -14.7865 -6.2106 -6.2106 -5.9972 -5.9972 -5.9570 -5.9570 -5.9263 -5.9263 -5.7442 -5.7442 -5.5668 -5.5668 -5.1955 -5.1955 -5.1912 -5.1912 -5.1460 -5.1460 -5.1123 -5.1123 -4.9800 -4.9800 -4.9126 -4.9126 -4.7667 -4.7667 -4.6927 -4.6927 -2.4352 -2.4352 -2.3691 -2.3691 -2.3435 -2.3435 -2.2768 -2.2768 -2.1410 -2.1410 -2.0584 -2.0584 -1.4771 -1.4771 -1.4529 -1.4529 -1.0643 -1.0643 -1.0079 -1.0079 -0.8297 -0.8297 -0.7934 -0.7934 1.4080 1.4080 1.4555 1.4555 2.1659 2.1659 2.2892 2.2892 2.4570 2.4570 2.5629 2.5629 2.7857 2.7857 2.8508 2.8508 3.6837 3.6837 3.7420 3.7420 3.9463 3.9463 4.1059 4.1059 7.5602 7.5602 7.7686 7.7686 10.4724 10.4724 10.6551 10.6551 10.8179 10.8179 11.0859 11.0859 11.6675 11.6675 11.6885 11.6885 12.1393 12.1393 12.3504 12.3504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1070 ( 9429 PWs) bands (ev): -21.0611 -21.0611 -21.0456 -21.0456 -21.0029 -21.0029 -20.9878 -20.9878 -18.1087 -18.1087 -18.1064 -18.1064 -17.3876 -17.3876 -17.3824 -17.3824 -15.3248 -15.3248 -15.3215 -15.3215 -14.7905 -14.7905 -14.7878 -14.7878 -6.1640 -6.1640 -6.0378 -6.0378 -5.9674 -5.9674 -5.9447 -5.9447 -5.7161 -5.7161 -5.5973 -5.5973 -5.1915 -5.1915 -5.1711 -5.1711 -5.1389 -5.1389 -5.1208 -5.1208 -4.9737 -4.9737 -4.9079 -4.9079 -4.7565 -4.7565 -4.7097 -4.7097 -2.4371 -2.4371 -2.4044 -2.4044 -2.3075 -2.3075 -2.2061 -2.2061 -2.1800 -2.1800 -2.0966 -2.0966 -1.4674 -1.4674 -1.4528 -1.4528 -1.0568 -1.0568 -1.0268 -1.0268 -0.8184 -0.8184 -0.7993 -0.7993 1.4182 1.4182 1.4421 1.4421 2.1959 2.1959 2.2579 2.2579 2.4818 2.4818 2.5339 2.5339 2.8055 2.8055 2.8384 2.8384 3.7051 3.7051 3.7367 3.7367 3.9778 3.9778 4.0597 4.0597 7.6179 7.6179 7.7223 7.7223 10.4345 10.4345 10.5347 10.5347 11.0378 11.0378 11.1614 11.1614 11.5476 11.5476 11.5654 11.5654 12.1630 12.1630 12.2939 12.2939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1439-0.0000 ( 9441 PWs) bands (ev): -21.0596 -21.0596 -21.0268 -21.0268 -21.0212 -21.0212 -20.9890 -20.9890 -18.1084 -18.1084 -18.1051 -18.1051 -17.3906 -17.3906 -17.3831 -17.3831 -15.3340 -15.3340 -15.3294 -15.3294 -14.7821 -14.7821 -14.7783 -14.7783 -6.1540 -6.1540 -6.0198 -6.0198 -5.9614 -5.9614 -5.8970 -5.8970 -5.7481 -5.7481 -5.6205 -5.6205 -5.2286 -5.2286 -5.1852 -5.1852 -5.1189 -5.1189 -5.1014 -5.1014 -4.9792 -4.9792 -4.8986 -4.8986 -4.7674 -4.7674 -4.7189 -4.7189 -2.4986 -2.4986 -2.4383 -2.4383 -2.2596 -2.2596 -2.2483 -2.2483 -2.1232 -2.1232 -2.0971 -2.0971 -1.5406 -1.5406 -1.5290 -1.5290 -0.9487 -0.9487 -0.9159 -0.9159 -0.7814 -0.7814 -0.7533 -0.7533 1.4338 1.4338 1.4710 1.4710 2.1050 2.1050 2.2058 2.2058 2.4347 2.4347 2.5078 2.5078 2.7356 2.7356 2.7894 2.7894 3.7505 3.7505 3.7986 3.7986 3.9542 3.9542 4.0717 4.0717 7.6915 7.6915 7.8225 7.8225 10.6168 10.6168 10.7480 10.7480 10.9226 10.9226 11.1389 11.1389 11.4317 11.4317 11.6993 11.6993 11.9997 11.9997 12.1836 12.1836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1439 0.1070 ( 9443 PWs) bands (ev): -21.0548 -21.0548 -21.0419 -21.0419 -21.0063 -21.0063 -20.9936 -20.9936 -18.1076 -18.1076 -18.1059 -18.1059 -17.3887 -17.3887 -17.3850 -17.3850 -15.3328 -15.3328 -15.3305 -15.3305 -14.7811 -14.7811 -14.7793 -14.7793 -6.1210 -6.1210 -6.0379 -6.0379 -5.9552 -5.9552 -5.9194 -5.9194 -5.7426 -5.7426 -5.6436 -5.6436 -5.2126 -5.2126 -5.1738 -5.1738 -5.1407 -5.1407 -5.1130 -5.1130 -4.9512 -4.9512 -4.9004 -4.9004 -4.7575 -4.7575 -4.7278 -4.7278 -2.4891 -2.4891 -2.4560 -2.4560 -2.2381 -2.2381 -2.2050 -2.2050 -2.1533 -2.1533 -2.1279 -2.1279 -1.5386 -1.5386 -1.5292 -1.5292 -0.9412 -0.9412 -0.9244 -0.9244 -0.7756 -0.7756 -0.7604 -0.7604 1.4399 1.4399 1.4586 1.4586 2.1360 2.1360 2.1877 2.1877 2.4487 2.4487 2.4860 2.4860 2.7512 2.7512 2.7786 2.7786 3.7616 3.7616 3.7884 3.7884 3.9818 3.9818 4.0414 4.0414 7.7280 7.7280 7.7937 7.7937 10.6319 10.6319 10.7321 10.7321 10.9294 10.9294 11.0811 11.0811 11.5848 11.5848 11.6816 11.6816 12.0096 12.0097 12.0526 12.0527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2877-0.0000 ( 9444 PWs) bands (ev): -21.0429 -21.0429 -21.0428 -21.0428 -21.0051 -21.0051 -21.0051 -21.0051 -18.1059 -18.1059 -18.1059 -18.1059 -17.3887 -17.3887 -17.3887 -17.3887 -15.3399 -15.3399 -15.3399 -15.3399 -14.7715 -14.7715 -14.7715 -14.7715 -6.0904 -6.0904 -6.0361 -6.0361 -5.9530 -5.9530 -5.8933 -5.8933 -5.7166 -5.7166 -5.7045 -5.7045 -5.2282 -5.2282 -5.1866 -5.1866 -5.1124 -5.1124 -5.0963 -5.0963 -4.9508 -4.9508 -4.9440 -4.9440 -4.7525 -4.7525 -4.7325 -4.7325 -2.5375 -2.5375 -2.5310 -2.5310 -2.1996 -2.1996 -2.1922 -2.1922 -2.1241 -2.1241 -2.1177 -2.1177 -1.5816 -1.5816 -1.5751 -1.5751 -0.8462 -0.8462 -0.8401 -0.8401 -0.7374 -0.7374 -0.7353 -0.7353 1.4648 1.4648 1.4683 1.4683 2.0938 2.0938 2.0959 2.0959 2.4318 2.4318 2.4362 2.4362 2.7028 2.7028 2.7068 2.7068 3.8329 3.8329 3.8377 3.8377 3.9962 3.9962 3.9970 3.9970 7.8480 7.8480 7.8491 7.8491 10.8491 10.8491 10.8501 10.8501 11.1645 11.1645 11.1654 11.1654 11.3762 11.3762 11.3804 11.3804 11.9467 11.9467 11.9487 11.9487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2877 0.1070 ( 9444 PWs) bands (ev): -21.0428 -21.0428 -21.0428 -21.0428 -21.0052 -21.0052 -21.0052 -21.0052 -18.1059 -18.1059 -18.1059 -18.1059 -17.3887 -17.3887 -17.3887 -17.3887 -15.3399 -15.3399 -15.3399 -15.3399 -14.7715 -14.7715 -14.7715 -14.7715 -6.0752 -6.0752 -6.0489 -6.0489 -5.9241 -5.9241 -5.8938 -5.8938 -5.7344 -5.7344 -5.7293 -5.7293 -5.2168 -5.2168 -5.1746 -5.1746 -5.1525 -5.1525 -5.1200 -5.1200 -4.9189 -4.9189 -4.9105 -4.9105 -4.7540 -4.7540 -4.7424 -4.7424 -2.5289 -2.5289 -2.5257 -2.5257 -2.2055 -2.2055 -2.2016 -2.2016 -2.1218 -2.1218 -2.1184 -2.1184 -1.5825 -1.5825 -1.5792 -1.5792 -0.8411 -0.8411 -0.8378 -0.8378 -0.7404 -0.7404 -0.7395 -0.7395 1.4617 1.4617 1.4634 1.4634 2.1052 2.1052 2.1063 2.1063 2.4308 2.4308 2.4331 2.4331 2.7021 2.7021 2.7041 2.7041 3.8257 3.8257 3.8281 3.8281 4.0031 4.0031 4.0036 4.0036 7.8515 7.8515 7.8521 7.8521 10.8693 10.8693 10.8695 10.8695 11.1458 11.1458 11.1463 11.1463 11.4032 11.4032 11.4046 11.4046 11.9747 11.9747 11.9752 11.9752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 9418 PWs) bands (ev): -21.0420 -21.0420 -21.0055 -21.0055 -20.9993 -20.9993 -20.9627 -20.9627 -18.1045 -18.1045 -18.0922 -18.0922 -17.3839 -17.3839 -17.3695 -17.3695 -15.3156 -15.3156 -15.3117 -15.3117 -14.7855 -14.7855 -14.7771 -14.7771 -6.3288 -6.3288 -6.0263 -6.0263 -6.0183 -6.0183 -6.0042 -6.0042 -5.7560 -5.7560 -5.5389 -5.5389 -5.2740 -5.2740 -5.2679 -5.2679 -5.2511 -5.2511 -5.1062 -5.1062 -5.0066 -5.0066 -4.8804 -4.8804 -4.7962 -4.7962 -4.6675 -4.6675 -2.5222 -2.5222 -2.4366 -2.4366 -2.3344 -2.3344 -2.2970 -2.2970 -2.2887 -2.2887 -2.0328 -2.0328 -1.5003 -1.5003 -1.4652 -1.4652 -1.1390 -1.1390 -1.0041 -1.0041 -0.9671 -0.9671 -0.9194 -0.9194 1.3785 1.3785 1.4548 1.4548 2.0554 2.0554 2.2370 2.2370 2.3677 2.3677 2.5130 2.5130 2.8110 2.8110 2.9033 2.9033 3.6601 3.6601 3.7341 3.7341 3.9597 3.9597 4.1211 4.1211 7.3141 7.3141 7.6026 7.6026 10.6325 10.6325 10.6383 10.6383 11.0381 11.0381 11.4293 11.4293 11.8508 11.8508 11.9630 11.9630 12.1693 12.1693 12.2323 12.2323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.1070 ( 9410 PWs) bands (ev): -21.0367 -21.0367 -21.0224 -21.0224 -20.9824 -20.9824 -20.9680 -20.9680 -18.1015 -18.1015 -18.0953 -18.0953 -17.3802 -17.3802 -17.3731 -17.3731 -15.3146 -15.3146 -15.3127 -15.3127 -14.7834 -14.7834 -14.7792 -14.7792 -6.2693 -6.2693 -6.1205 -6.1205 -6.0222 -6.0222 -6.0176 -6.0176 -5.6883 -5.6883 -5.5898 -5.5898 -5.2640 -5.2640 -5.2466 -5.2466 -5.2084 -5.2084 -5.1319 -5.1319 -4.9806 -4.9806 -4.9255 -4.9255 -4.7580 -4.7580 -4.6987 -4.6987 -2.4613 -2.4613 -2.4513 -2.4513 -2.4261 -2.4261 -2.3485 -2.3485 -2.1659 -2.1659 -2.0647 -2.0647 -1.4806 -1.4806 -1.4652 -1.4652 -1.1125 -1.1125 -1.0432 -1.0432 -0.9592 -0.9592 -0.9357 -0.9357 1.3992 1.3992 1.4374 1.4374 2.0984 2.0984 2.1889 2.1889 2.4071 2.4071 2.4797 2.4797 2.8315 2.8315 2.8778 2.8778 3.6899 3.6899 3.7302 3.7302 3.9868 3.9868 4.0709 4.0709 7.3884 7.3884 7.5329 7.5329 10.5967 10.5967 10.6012 10.6012 11.2297 11.2297 11.4661 11.4661 11.8365 11.8365 11.8698 11.8698 12.0331 12.0331 12.1142 12.1142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1439 0.0000 ( 9424 PWs) bands (ev): -21.0357 -21.0357 -21.0055 -21.0055 -20.9993 -20.9993 -20.9690 -20.9690 -18.1003 -18.1003 -18.0915 -18.0915 -17.3829 -17.3829 -17.3728 -17.3728 -15.3265 -15.3265 -15.3236 -15.3236 -14.7757 -14.7757 -14.7699 -14.7699 -6.2508 -6.2508 -6.0537 -6.0537 -6.0255 -6.0255 -5.9896 -5.9896 -5.7447 -5.7447 -5.5989 -5.5989 -5.3280 -5.3280 -5.2651 -5.2651 -5.1987 -5.1987 -5.1256 -5.1256 -4.9777 -4.9777 -4.8969 -4.8969 -4.7572 -4.7572 -4.6985 -4.6985 -2.5243 -2.5243 -2.4522 -2.4522 -2.4245 -2.4245 -2.2831 -2.2831 -2.2651 -2.2651 -2.0804 -2.0804 -1.5486 -1.5486 -1.5372 -1.5372 -0.9669 -0.9669 -0.9101 -0.9101 -0.8879 -0.8879 -0.8726 -0.8726 1.4265 1.4265 1.4860 1.4860 1.9785 1.9785 2.1129 2.1129 2.3484 2.3484 2.4333 2.4333 2.7268 2.7268 2.7927 2.7927 3.7425 3.7425 3.8167 3.8167 3.9592 3.9592 4.0974 4.0974 7.4796 7.4796 7.6729 7.6729 10.7234 10.7234 10.7958 10.7958 11.2201 11.2201 11.2733 11.2733 11.6342 11.6342 11.7773 11.7773 11.8506 11.8506 11.9445 11.9445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1439 0.1070 ( 9404 PWs) bands (ev): -21.0313 -21.0313 -21.0193 -21.0193 -20.9855 -20.9855 -20.9734 -20.9734 -18.0981 -18.0981 -18.0937 -18.0937 -17.3804 -17.3804 -17.3753 -17.3753 -15.3257 -15.3257 -15.3243 -15.3243 -14.7743 -14.7743 -14.7714 -14.7714 -6.2049 -6.2049 -6.0993 -6.0993 -6.0314 -6.0314 -6.0068 -6.0068 -5.7104 -5.7104 -5.6373 -5.6373 -5.2925 -5.2925 -5.2513 -5.2513 -5.2010 -5.2010 -5.1580 -5.1580 -4.9445 -4.9445 -4.9093 -4.9093 -4.7457 -4.7457 -4.7164 -4.7164 -2.5243 -2.5243 -2.4908 -2.4908 -2.3847 -2.3847 -2.3143 -2.3143 -2.2051 -2.2051 -2.1180 -2.1180 -1.5392 -1.5392 -1.5312 -1.5312 -0.9500 -0.9500 -0.9126 -0.9126 -0.9042 -0.9042 -0.8878 -0.8878 1.4429 1.4429 1.4726 1.4726 2.0199 2.0199 2.0910 2.0910 2.3595 2.3595 2.4061 2.4061 2.7439 2.7439 2.7771 2.7771 3.7534 3.7534 3.7956 3.7956 3.9963 3.9963 4.0666 4.0666 7.5304 7.5304 7.6274 7.6274 10.7443 10.7443 10.7800 10.7800 11.2369 11.2369 11.2909 11.2909 11.6388 11.6388 11.7732 11.7732 11.9175 11.9175 11.9905 11.9905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2877 0.0000 ( 9400 PWs) bands (ev): -21.0206 -21.0206 -21.0206 -21.0206 -20.9842 -20.9842 -20.9842 -20.9842 -18.0935 -18.0935 -18.0934 -18.0934 -17.3790 -17.3790 -17.3790 -17.3790 -15.3361 -15.3361 -15.3360 -15.3360 -14.7647 -14.7647 -14.7647 -14.7647 -6.1191 -6.1191 -6.1191 -6.1191 -6.0101 -6.0101 -6.0101 -6.0101 -5.6941 -5.6941 -5.6941 -5.6941 -5.2978 -5.2978 -5.2977 -5.2977 -5.1761 -5.1761 -5.1761 -5.1761 -4.9260 -4.9260 -4.9260 -4.9260 -4.7256 -4.7256 -4.7256 -4.7256 -2.5884 -2.5884 -2.5884 -2.5884 -2.2994 -2.2994 -2.2994 -2.2994 -2.1832 -2.1832 -2.1831 -2.1831 -1.5608 -1.5608 -1.5608 -1.5608 -0.8383 -0.8383 -0.8383 -0.8383 -0.8276 -0.8276 -0.8276 -0.8276 1.4958 1.4958 1.4959 1.4959 1.9510 1.9510 1.9510 1.9510 2.3349 2.3349 2.3349 2.3349 2.6718 2.6718 2.6718 2.6718 3.8468 3.8468 3.8468 3.8468 4.0231 4.0231 4.0231 4.0231 7.6941 7.6941 7.6941 7.6941 10.9762 10.9762 10.9763 10.9763 11.1953 11.1953 11.1953 11.1953 11.4880 11.4880 11.4880 11.4880 11.8193 11.8193 11.8193 11.8193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2877 0.1070 ( 9412 PWs) bands (ev): -21.0206 -21.0206 -21.0206 -21.0206 -20.9842 -20.9842 -20.9842 -20.9842 -18.0935 -18.0935 -18.0934 -18.0934 -17.3790 -17.3790 -17.3790 -17.3790 -15.3360 -15.3360 -15.3360 -15.3360 -14.7647 -14.7647 -14.7647 -14.7647 -6.1203 -6.1203 -6.1203 -6.1203 -6.0003 -6.0003 -6.0003 -6.0003 -5.7102 -5.7102 -5.7101 -5.7101 -5.2732 -5.2732 -5.2732 -5.2732 -5.2100 -5.2100 -5.2100 -5.2100 -4.8974 -4.8974 -4.8974 -4.8974 -4.7363 -4.7363 -4.7363 -4.7363 -2.5887 -2.5887 -2.5887 -2.5887 -2.2941 -2.2941 -2.2941 -2.2941 -2.1891 -2.1891 -2.1891 -2.1891 -1.5585 -1.5585 -1.5585 -1.5585 -0.8476 -0.8476 -0.8476 -0.8476 -0.8242 -0.8242 -0.8242 -0.8242 1.4975 1.4975 1.4976 1.4976 1.9691 1.9691 1.9692 1.9692 2.3193 2.3193 2.3193 2.3193 2.6742 2.6742 2.6742 2.6742 3.8240 3.8240 3.8240 3.8240 4.0419 4.0419 4.0419 4.0419 7.6982 7.6982 7.6982 7.6982 10.9735 10.9735 10.9735 10.9735 11.2643 11.2643 11.2643 11.2643 11.5702 11.5702 11.5702 11.5702 11.7063 11.7063 11.7063 11.7063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1439-0.1070 ( 9472 PWs) bands (ev): -21.1241 -21.1241 -21.1084 -21.1084 -21.0675 -21.0675 -21.0532 -21.0532 -18.1423 -18.1423 -18.1362 -18.1362 -17.4140 -17.4140 -17.4138 -17.4138 -15.3545 -15.3545 -15.3495 -15.3495 -14.8028 -14.8028 -14.8017 -14.8017 -6.1257 -6.1257 -6.0510 -6.0510 -5.9316 -5.9316 -5.8555 -5.8555 -5.6122 -5.6122 -5.5445 -5.5445 -5.2141 -5.2141 -5.1278 -5.1278 -4.8672 -4.8672 -4.8106 -4.8106 -4.5949 -4.5949 -4.5831 -4.5831 -4.5760 -4.5760 -4.5594 -4.5594 -2.4855 -2.4855 -2.4308 -2.4308 -2.2170 -2.2170 -2.1768 -2.1768 -1.7131 -1.7131 -1.6859 -1.6859 -1.5337 -1.5337 -1.5171 -1.5171 -0.9499 -0.9499 -0.8799 -0.8799 -0.3910 -0.3910 -0.3847 -0.3847 1.4126 1.4126 1.4281 1.4281 2.5090 2.5090 2.5322 2.5322 2.6707 2.6707 2.6934 2.6934 2.7792 2.7792 2.7894 2.7894 3.7280 3.7280 3.7394 3.7394 3.9467 3.9467 3.9859 3.9859 8.4366 8.4366 8.4697 8.4697 9.4212 9.4212 9.7841 9.7841 10.3027 10.3027 10.5259 10.5259 10.7797 10.7797 10.8359 10.8359 11.0033 11.0033 11.1467 11.1467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1439-0.1070 ( 9462 PWs) bands (ev): -21.1012 -21.1012 -21.0865 -21.0865 -21.0473 -21.0473 -21.0335 -21.0335 -18.1302 -18.1302 -18.1266 -18.1266 -17.4054 -17.4054 -17.4044 -17.4044 -15.3472 -15.3472 -15.3431 -15.3431 -14.7950 -14.7950 -14.7948 -14.7948 -6.0924 -6.0924 -6.0285 -6.0285 -5.9221 -5.9221 -5.8543 -5.8543 -5.6531 -5.6531 -5.5862 -5.5862 -5.1868 -5.1868 -5.1175 -5.1175 -4.9133 -4.9133 -4.8688 -4.8688 -4.7902 -4.7902 -4.7513 -4.7513 -4.7264 -4.7264 -4.6954 -4.6954 -2.4420 -2.4420 -2.4274 -2.4274 -2.1893 -2.1893 -2.1792 -2.1792 -1.8851 -1.8851 -1.8794 -1.8794 -1.5319 -1.5319 -1.5181 -1.5181 -0.9377 -0.9377 -0.9005 -0.9005 -0.5245 -0.5245 -0.5150 -0.5150 1.4279 1.4279 1.4350 1.4350 2.3827 2.3827 2.3950 2.3950 2.6299 2.6299 2.6603 2.6603 2.7432 2.7432 2.7648 2.7648 3.7524 3.7524 3.7597 3.7597 3.9571 3.9571 4.0003 4.0003 8.1824 8.1824 8.1880 8.1880 9.8528 9.8528 10.2006 10.2006 10.6123 10.6123 10.9311 10.9311 11.3121 11.3121 11.3825 11.3825 11.5071 11.5071 11.5284 11.5284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1439-0.1070 ( 9443 PWs) bands (ev): -21.0548 -21.0548 -21.0419 -21.0419 -21.0063 -21.0063 -20.9936 -20.9936 -18.1076 -18.1076 -18.1059 -18.1059 -17.3887 -17.3887 -17.3850 -17.3850 -15.3328 -15.3328 -15.3305 -15.3305 -14.7811 -14.7811 -14.7793 -14.7793 -6.1210 -6.1210 -6.0379 -6.0379 -5.9552 -5.9552 -5.9194 -5.9194 -5.7426 -5.7426 -5.6435 -5.6435 -5.2126 -5.2126 -5.1738 -5.1738 -5.1407 -5.1407 -5.1130 -5.1130 -4.9512 -4.9512 -4.9004 -4.9004 -4.7575 -4.7575 -4.7278 -4.7278 -2.4891 -2.4891 -2.4560 -2.4560 -2.2381 -2.2381 -2.2049 -2.2049 -2.1533 -2.1533 -2.1279 -2.1279 -1.5386 -1.5386 -1.5292 -1.5292 -0.9412 -0.9412 -0.9245 -0.9245 -0.7756 -0.7756 -0.7604 -0.7604 1.4399 1.4399 1.4586 1.4586 2.1360 2.1360 2.1876 2.1876 2.4487 2.4487 2.4860 2.4860 2.7512 2.7512 2.7786 2.7786 3.7616 3.7616 3.7884 3.7884 3.9818 3.9818 4.0414 4.0414 7.7280 7.7280 7.7937 7.7937 10.6319 10.6319 10.7321 10.7321 10.9294 10.9294 11.0811 11.0811 11.5848 11.5848 11.6816 11.6816 12.0096 12.0096 12.0526 12.0527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.5000 0.1439-0.1070 ( 9404 PWs) bands (ev): -21.0313 -21.0313 -21.0193 -21.0193 -20.9855 -20.9855 -20.9734 -20.9734 -18.0981 -18.0981 -18.0937 -18.0937 -17.3804 -17.3804 -17.3753 -17.3753 -15.3257 -15.3257 -15.3243 -15.3243 -14.7743 -14.7743 -14.7714 -14.7714 -6.2049 -6.2049 -6.0993 -6.0993 -6.0314 -6.0314 -6.0068 -6.0068 -5.7104 -5.7104 -5.6373 -5.6373 -5.2925 -5.2925 -5.2513 -5.2513 -5.2010 -5.2010 -5.1580 -5.1580 -4.9445 -4.9445 -4.9093 -4.9093 -4.7457 -4.7457 -4.7164 -4.7164 -2.5243 -2.5243 -2.4908 -2.4908 -2.3847 -2.3847 -2.3143 -2.3143 -2.2051 -2.2051 -2.1180 -2.1180 -1.5392 -1.5392 -1.5312 -1.5312 -0.9500 -0.9500 -0.9126 -0.9126 -0.9042 -0.9042 -0.8878 -0.8878 1.4429 1.4429 1.4726 1.4726 2.0199 2.0199 2.0910 2.0910 2.3595 2.3595 2.4061 2.4061 2.7439 2.7439 2.7771 2.7771 3.7534 3.7534 3.7956 3.7956 3.9963 3.9963 4.0666 4.0666 7.5304 7.5304 7.6274 7.6274 10.7443 10.7443 10.7800 10.7800 11.2369 11.2369 11.2909 11.2909 11.6388 11.6388 11.7732 11.7732 11.9175 11.9175 11.9905 11.9905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.0881 ev ! total energy = -546.29015655 Ry Harris-Foulkes estimate = -546.29015655 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -214.15699335 Ry hartree contribution = 155.14242986 Ry xc contribution = -156.64586993 Ry ewald contribution = -330.62972313 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file RbCO2.save init_run : 4.94s CPU 5.12s WALL ( 1 calls) electrons : 217.80s CPU 220.25s WALL ( 1 calls) Called by init_run: wfcinit : 4.58s CPU 4.69s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 192.22s CPU 194.30s WALL ( 15 calls) sum_band : 24.18s CPU 24.51s WALL ( 15 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.08s CPU 0.08s WALL ( 16 calls) newd : 1.20s CPU 1.23s WALL ( 16 calls) mix_rho : 0.07s CPU 0.07s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.33s WALL ( 868 calls) cegterg : 188.48s CPU 190.33s WALL ( 420 calls) Called by sum_band: sum_band:bec : 2.69s CPU 2.68s WALL ( 420 calls) addusdens : 0.68s CPU 0.68s WALL ( 15 calls) Called by *egterg: h_psi : 107.98s CPU 109.73s WALL ( 1955 calls) s_psi : 10.23s CPU 10.29s WALL ( 1955 calls) g_psi : 0.23s CPU 0.15s WALL ( 1507 calls) cdiaghg : 54.86s CPU 54.99s WALL ( 1927 calls) cegterg:over : 8.02s CPU 7.99s WALL ( 1507 calls) cegterg:upda : 5.13s CPU 5.19s WALL ( 1507 calls) cegterg:last : 1.85s CPU 1.84s WALL ( 420 calls) cdiaghg:chol : 2.57s CPU 2.61s WALL ( 1927 calls) cdiaghg:inve : 1.88s CPU 1.92s WALL ( 1927 calls) cdiaghg:para : 3.96s CPU 3.99s WALL ( 3854 calls) Called by h_psi: h_psi:vloc : 89.89s CPU 91.64s WALL ( 1955 calls) h_psi:vnl : 17.86s CPU 17.85s WALL ( 1955 calls) add_vuspsi : 8.82s CPU 8.88s WALL ( 1955 calls) General routines calbec : 12.26s CPU 12.22s WALL ( 2375 calls) fft : 0.23s CPU 0.23s WALL ( 480 calls) ffts : 0.05s CPU 0.04s WALL ( 124 calls) fftw : 102.64s CPU 104.59s WALL ( 658556 calls) interpolate : 0.10s CPU 0.10s WALL ( 124 calls) Parallel routines fft_scatter : 65.12s CPU 66.91s WALL ( 659160 calls) PWSCF : 3m50.94s CPU 3m56.03s WALL This run was terminated on: 10:33:37 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=