Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:43:24 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 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 43 42 11 2256 2206 317 Max 44 43 12 2259 2223 324 Sum 3111 3057 849 162555 159411 23147 bravais-lattice index = 14 lattice parameter (alat) = 12.5856 a.u. unit-cell volume = 1649.9737 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 12.585575 celldm(2)= 0.759910 celldm(3)= 1.317171 celldm(4)= 0.562348 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 0.759910 0.000000 ) a(3) = ( 0.000000 0.740708 1.089170 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.315945 -0.894931 ) b(3) = ( 0.000000 0.000000 0.918130 ) 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) Se 6.00 78.96000 Se( 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 0.3060434), wk = 0.0444444 k( 3) = ( 0.0000000 0.2631891 -0.1789861), wk = 0.0444444 k( 4) = ( 0.0000000 0.2631891 0.1270573), wk = 0.0444444 k( 5) = ( 0.0000000 0.2631891 -0.4850295), wk = 0.0444444 k( 6) = ( 0.0000000 0.5263782 -0.3579722), wk = 0.0444444 k( 7) = ( 0.0000000 0.5263782 -0.0519288), wk = 0.0444444 k( 8) = ( 0.0000000 0.5263782 -0.6640156), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.3060434), wk = 0.0444444 k( 11) = ( 0.3333333 0.2631891 -0.1789861), wk = 0.0444444 k( 12) = ( 0.3333333 0.2631891 0.1270573), wk = 0.0444444 k( 13) = ( 0.3333333 0.2631891 -0.4850295), wk = 0.0444444 k( 14) = ( 0.3333333 0.5263782 -0.3579722), wk = 0.0444444 k( 15) = ( 0.3333333 0.5263782 -0.0519288), wk = 0.0444444 k( 16) = ( 0.3333333 0.5263782 -0.6640156), wk = 0.0444444 k( 17) = ( 0.3333333 -0.0000000 -0.3060434), wk = 0.0444444 k( 18) = ( 0.3333333 -0.2631891 0.1789861), wk = 0.0444444 k( 19) = ( 0.3333333 -0.2631891 -0.1270573), wk = 0.0444444 k( 20) = ( 0.3333333 -0.2631891 0.4850295), wk = 0.0444444 k( 21) = ( 0.3333333 -0.5263782 0.3579722), wk = 0.0444444 k( 22) = ( 0.3333333 -0.5263782 0.0519288), wk = 0.0444444 k( 23) = ( 0.3333333 -0.5263782 0.6640156), 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: 162555 G-vectors FFT dimensions: ( 75, 60, 96) Smooth grid: 159411 G-vectors FFT dimensions: ( 72, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.38 Mb ( 596, 152) NL pseudopotentials 1.33 Mb ( 298, 292) Each V/rho on FFT grid 0.14 Mb ( 9000) Each G-vector array 0.02 Mb ( 2257) G-vector shells 0.02 Mb ( 2181) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.53 Mb ( 596, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 1.35 Mb ( 292, 2, 152) Arrays for rho mixing 1.10 Mb ( 9000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 125.99865, renormalised to 126.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 81.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 39.8 secs total energy = -876.67525121 Ry Harris-Foulkes estimate = -882.98553409 Ry estimated scf accuracy < 7.99602378 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-03, avg # of iterations = 3.7 total cpu time spent up to now is 79.5 secs total energy = -872.91757704 Ry Harris-Foulkes estimate = -892.13612982 Ry estimated scf accuracy < 65.66056894 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-03, avg # of iterations = 4.0 total cpu time spent up to now is 108.9 secs total energy = -879.02455210 Ry Harris-Foulkes estimate = -882.39246163 Ry estimated scf accuracy < 16.19709711 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-03, avg # of iterations = 2.3 total cpu time spent up to now is 133.4 secs total energy = -881.07371719 Ry Harris-Foulkes estimate = -881.14753094 Ry estimated scf accuracy < 0.57068449 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-04, avg # of iterations = 4.2 total cpu time spent up to now is 170.7 secs total energy = -881.21499150 Ry Harris-Foulkes estimate = -881.48674344 Ry estimated scf accuracy < 8.31319685 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-04, avg # of iterations = 1.1 total cpu time spent up to now is 192.2 secs total energy = -881.25526656 Ry Harris-Foulkes estimate = -881.31076978 Ry estimated scf accuracy < 0.46721875 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-04, avg # of iterations = 1.0 total cpu time spent up to now is 214.0 secs total energy = -881.26454664 Ry Harris-Foulkes estimate = -881.27752580 Ry estimated scf accuracy < 0.07803742 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-05, avg # of iterations = 3.0 total cpu time spent up to now is 243.2 secs total energy = -881.27572455 Ry Harris-Foulkes estimate = -881.28200868 Ry estimated scf accuracy < 0.04285421 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-05, avg # of iterations = 1.0 total cpu time spent up to now is 265.8 secs total energy = -881.27649083 Ry Harris-Foulkes estimate = -881.27862403 Ry estimated scf accuracy < 0.01991457 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-05, avg # of iterations = 1.0 total cpu time spent up to now is 288.0 secs total energy = -881.27518047 Ry Harris-Foulkes estimate = -881.27722248 Ry estimated scf accuracy < 0.01079766 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-06, avg # of iterations = 1.0 total cpu time spent up to now is 308.3 secs total energy = -881.27399894 Ry Harris-Foulkes estimate = -881.27570123 Ry estimated scf accuracy < 0.00542814 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-06, avg # of iterations = 4.2 total cpu time spent up to now is 340.6 secs total energy = -881.27517684 Ry Harris-Foulkes estimate = -881.27526680 Ry estimated scf accuracy < 0.00076640 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-07, avg # of iterations = 1.7 total cpu time spent up to now is 363.5 secs total energy = -881.27516769 Ry Harris-Foulkes estimate = -881.27527274 Ry estimated scf accuracy < 0.00034936 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-07, avg # of iterations = 2.1 total cpu time spent up to now is 386.8 secs total energy = -881.27518792 Ry Harris-Foulkes estimate = -881.27523135 Ry estimated scf accuracy < 0.00032377 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 1.0 total cpu time spent up to now is 408.0 secs total energy = -881.27520108 Ry Harris-Foulkes estimate = -881.27522041 Ry estimated scf accuracy < 0.00063341 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 1.0 total cpu time spent up to now is 429.8 secs total energy = -881.27520977 Ry Harris-Foulkes estimate = -881.27521647 Ry estimated scf accuracy < 0.00024380 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-07, avg # of iterations = 1.0 total cpu time spent up to now is 451.0 secs total energy = -881.27521339 Ry Harris-Foulkes estimate = -881.27521482 Ry estimated scf accuracy < 0.00001210 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-09, avg # of iterations = 4.3 total cpu time spent up to now is 476.5 secs total energy = -881.27521475 Ry Harris-Foulkes estimate = -881.27521544 Ry estimated scf accuracy < 0.00000390 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 2.3 total cpu time spent up to now is 501.7 secs total energy = -881.27521513 Ry Harris-Foulkes estimate = -881.27521537 Ry estimated scf accuracy < 0.00000073 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-10, avg # of iterations = 3.0 total cpu time spent up to now is 538.0 secs total energy = -881.27521539 Ry Harris-Foulkes estimate = -881.27521545 Ry estimated scf accuracy < 0.00000045 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 1.0 total cpu time spent up to now is 558.3 secs total energy = -881.27521539 Ry Harris-Foulkes estimate = -881.27521541 Ry estimated scf accuracy < 0.00000018 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 1.4 total cpu time spent up to now is 581.1 secs total energy = -881.27521540 Ry Harris-Foulkes estimate = -881.27521541 Ry estimated scf accuracy < 0.00000003 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-11, avg # of iterations = 3.1 total cpu time spent up to now is 615.8 secs total energy = -881.27521541 Ry Harris-Foulkes estimate = -881.27521541 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-11, avg # of iterations = 1.0 total cpu time spent up to now is 636.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19959 PWs) bands (ev): -74.0558 -74.0558 -74.0541 -74.0541 -43.8298 -43.8298 -43.8297 -43.8297 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4806 -42.4806 -16.4648 -16.4648 -15.9466 -15.9466 -15.8892 -15.8892 -15.8501 -15.8501 -13.9660 -13.9660 -13.3778 -13.3778 -13.3482 -13.3482 -13.3236 -13.3236 -13.3024 -13.3024 -13.2691 -13.2691 -13.2371 -13.2371 -13.2107 -13.2107 -6.6690 -6.6690 -6.2020 -6.2020 -6.1572 -6.1572 -6.1414 -6.1414 -2.1503 -2.1503 -1.8646 -1.8646 -1.7974 -1.7974 -1.5955 -1.5955 -1.3399 -1.3399 -1.2466 -1.2466 -1.1744 -1.1744 -1.1000 -1.1000 -0.8775 -0.8775 -0.3509 -0.3509 -0.1828 -0.1828 0.1107 0.1107 0.5959 0.5959 0.6510 0.6510 0.9779 0.9779 1.0413 1.0413 1.1289 1.1289 1.4675 1.4675 1.8411 1.8411 2.0761 2.0761 2.1106 2.1106 2.1886 2.1886 2.4212 2.4212 2.6749 2.6749 2.6905 2.6905 2.8222 2.8222 2.9677 2.9677 3.1020 3.1020 3.2477 3.2477 3.3693 3.3693 3.4461 3.4461 3.5661 3.5661 3.7802 3.7802 3.8019 3.8019 4.0449 4.0449 4.0602 4.0602 5.2256 5.2256 5.3351 5.3351 5.3796 5.3796 5.6583 5.6583 5.7686 5.7686 5.8457 5.8457 7.5618 7.5618 8.1997 8.1997 8.3061 8.3061 8.6804 8.6804 9.1081 9.1081 9.1964 9.1964 9.7814 9.7814 9.7893 9.7893 10.0258 10.0258 10.3442 10.3446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4550 0.4550 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3060 ( 19970 PWs) bands (ev): -74.0557 -74.0557 -74.0545 -74.0545 -43.8298 -43.8298 -43.8297 -43.8297 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4806 -42.4806 -16.3649 -16.3649 -16.1227 -16.1227 -15.8690 -15.8690 -15.8371 -15.8371 -13.7691 -13.7691 -13.4300 -13.4300 -13.3538 -13.3538 -13.3401 -13.3401 -13.3194 -13.3194 -13.2823 -13.2823 -13.2683 -13.2683 -13.2351 -13.2351 -6.5512 -6.5512 -6.2971 -6.2971 -6.1875 -6.1875 -6.1562 -6.1562 -1.9153 -1.9153 -1.8066 -1.8066 -1.7051 -1.7051 -1.5732 -1.5732 -1.5088 -1.5088 -1.3443 -1.3443 -0.9949 -0.9949 -0.9277 -0.9277 -0.8646 -0.8646 -0.5904 -0.5904 -0.4876 -0.4876 -0.4391 -0.4391 0.7499 0.7499 0.7996 0.7996 1.0012 1.0012 1.0187 1.0187 1.4844 1.4844 1.7220 1.7220 1.8725 1.8725 1.9029 1.9029 1.9684 1.9684 2.1843 2.1843 2.5989 2.5989 2.7833 2.7833 2.8900 2.8900 2.9025 2.9025 2.9167 2.9167 3.0997 3.0997 3.1225 3.1225 3.2367 3.2367 3.3702 3.3702 3.4792 3.4792 3.6661 3.6661 3.7033 3.7033 3.9879 3.9879 3.9988 3.9988 5.3515 5.3515 5.4066 5.4066 5.4707 5.4707 5.6557 5.6557 5.7108 5.7108 5.7358 5.7358 7.7785 7.7785 8.2061 8.2061 8.2503 8.2503 8.4364 8.4364 9.2052 9.2052 9.5588 9.5588 9.7199 9.7199 9.9321 9.9321 10.1164 10.1164 10.2599 10.2602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5019 0.5019 0.0173 0.0173 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2632-0.1790 ( 19947 PWs) bands (ev): -74.0552 -74.0552 -74.0540 -74.0540 -43.8298 -43.8298 -43.8297 -43.8297 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4806 -42.4806 -16.3564 -16.3564 -15.9917 -15.9917 -15.8861 -15.8861 -15.8385 -15.8385 -13.9469 -13.9469 -13.4762 -13.4762 -13.4209 -13.4209 -13.3408 -13.3408 -13.3095 -13.3095 -13.2848 -13.2848 -13.2521 -13.2521 -13.2031 -13.2031 -6.5206 -6.5206 -6.1967 -6.1967 -6.1720 -6.1720 -6.0309 -6.0309 -2.1778 -2.1778 -1.8762 -1.8762 -1.6071 -1.6071 -1.4680 -1.4680 -1.3853 -1.3853 -1.3654 -1.3654 -1.1899 -1.1899 -0.8168 -0.8168 -0.7517 -0.7517 -0.6806 -0.6806 -0.2883 -0.2883 -0.2211 -0.2211 0.7519 0.7519 0.8596 0.8596 1.0962 1.0962 1.1267 1.1267 1.4631 1.4631 1.4861 1.4861 1.5966 1.5966 1.8932 1.8932 2.0068 2.0068 2.2267 2.2267 2.4452 2.4452 2.6293 2.6293 2.7984 2.7984 2.9448 2.9448 3.0169 3.0169 3.0557 3.0557 3.0793 3.0793 3.1764 3.1764 3.2692 3.2692 3.3428 3.3428 3.5139 3.5139 3.8563 3.8563 3.8858 3.8858 3.9508 3.9508 5.4494 5.4494 5.4953 5.4953 5.5295 5.5295 5.7336 5.7336 5.7671 5.7671 5.7881 5.7881 7.7405 7.7405 7.9700 7.9700 8.1685 8.1685 8.6319 8.6319 8.8727 8.8727 9.3618 9.3618 9.6701 9.6701 9.7351 9.7351 10.1923 10.1923 10.3859 10.3860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0033 0.0033 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2632 0.1271 ( 19929 PWs) bands (ev): -74.0547 -74.0547 -74.0535 -74.0535 -43.8298 -43.8298 -43.8297 -43.8297 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4806 -42.4806 -16.3659 -16.3659 -15.9759 -15.9759 -15.8732 -15.8732 -15.8546 -15.8546 -13.9713 -13.9713 -13.4314 -13.4314 -13.3863 -13.3863 -13.3472 -13.3472 -13.3100 -13.3100 -13.2858 -13.2858 -13.2635 -13.2635 -13.2421 -13.2421 -6.4768 -6.4768 -6.2679 -6.2679 -6.2024 -6.2024 -5.9857 -5.9857 -1.8762 -1.8762 -1.7740 -1.7740 -1.6632 -1.6632 -1.6074 -1.6074 -1.4665 -1.4665 -1.4117 -1.4117 -1.2942 -1.2942 -0.9240 -0.9240 -0.7736 -0.7736 -0.5305 -0.5305 -0.3287 -0.3287 -0.2105 -0.2105 0.7857 0.7857 0.8701 0.8701 0.9990 0.9990 1.0720 1.0720 1.2527 1.2527 1.6398 1.6398 1.7995 1.7995 1.9659 1.9659 2.0578 2.0578 2.2273 2.2273 2.4689 2.4689 2.6201 2.6201 2.6422 2.6422 2.7655 2.7655 2.9812 2.9812 3.0775 3.0775 3.1773 3.1773 3.2267 3.2267 3.3298 3.3298 3.3922 3.3922 3.5078 3.5078 3.7898 3.7898 3.9144 3.9144 4.0117 4.0117 5.4194 5.4194 5.4909 5.4909 5.5090 5.5090 5.6811 5.6811 5.7476 5.7476 5.8619 5.8619 7.7201 7.7201 8.1257 8.1257 8.1602 8.1602 8.4995 8.4995 9.0967 9.0967 9.3744 9.3744 9.9255 9.9255 9.9617 9.9617 10.0186 10.0186 10.1190 10.1190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1352 0.1352 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2632-0.4850 ( 19904 PWs) bands (ev): -74.0541 -74.0541 -74.0529 -74.0529 -43.8297 -43.8297 -43.8297 -43.8297 -42.6953 -42.6953 -42.6953 -42.6953 -42.4807 -42.4807 -42.4806 -42.4806 -16.2045 -16.2045 -16.1819 -16.1819 -15.8734 -15.8734 -15.8460 -15.8460 -13.7129 -13.7129 -13.6515 -13.6515 -13.4257 -13.4257 -13.3791 -13.3791 -13.2809 -13.2809 -13.2763 -13.2763 -13.2568 -13.2568 -13.2209 -13.2209 -6.4353 -6.4353 -6.3267 -6.3267 -6.1209 -6.1209 -6.0489 -6.0489 -1.9375 -1.9375 -1.7705 -1.7705 -1.6612 -1.6612 -1.4986 -1.4986 -1.4458 -1.4458 -1.2781 -1.2781 -1.0107 -1.0107 -0.9627 -0.9627 -0.8407 -0.8407 -0.7918 -0.7918 -0.5706 -0.5706 -0.4312 -0.4312 0.7544 0.7544 1.0362 1.0362 1.0461 1.0461 1.3042 1.3042 1.3945 1.3945 1.4886 1.4886 1.7892 1.7892 1.9303 1.9303 2.1756 2.1756 2.2057 2.2057 2.5341 2.5341 2.6572 2.6572 2.6777 2.6777 2.7832 2.7832 2.8356 2.8356 3.1028 3.1028 3.1907 3.1907 3.2781 3.2781 3.2891 3.2891 3.3401 3.3401 3.5596 3.5596 3.6345 3.6345 3.8668 3.8668 3.9818 3.9818 5.5092 5.5092 5.5346 5.5346 5.5742 5.5742 5.6217 5.6217 5.7062 5.7062 5.7626 5.7626 7.7771 7.7771 7.9968 7.9968 8.3084 8.3084 8.4066 8.4066 9.1953 9.1953 9.3090 9.3090 9.6729 9.6729 10.0751 10.0751 10.2074 10.2074 10.2677 10.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9975 0.9975 0.9248 0.9248 0.0241 0.0241 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5264-0.3580 ( 19918 PWs) bands (ev): -74.0546 -74.0546 -74.0530 -74.0530 -43.8298 -43.8298 -43.8297 -43.8297 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4806 -42.4806 -16.1239 -16.1239 -16.0139 -16.0139 -15.9113 -15.9113 -15.8763 -15.8763 -13.8999 -13.8999 -13.8179 -13.8179 -13.4653 -13.4653 -13.3685 -13.3685 -13.2949 -13.2949 -13.2713 -13.2713 -13.2518 -13.2518 -13.1959 -13.1959 -6.5032 -6.5032 -6.2278 -6.2278 -5.9094 -5.9094 -5.8290 -5.8290 -2.3455 -2.3455 -1.8528 -1.8528 -1.5111 -1.5111 -1.4002 -1.4002 -1.3257 -1.3257 -1.2154 -1.2154 -1.0243 -1.0243 -0.9806 -0.9806 -0.8396 -0.8396 -0.7498 -0.7498 -0.2275 -0.2275 -0.0993 -0.0993 0.8116 0.8116 0.8834 0.8834 0.9233 0.9233 1.1499 1.1499 1.4515 1.4515 1.6223 1.6223 1.7080 1.7080 1.8459 1.8459 2.0727 2.0727 2.1309 2.1309 2.3530 2.3530 2.4581 2.4581 2.5503 2.5503 2.6539 2.6539 2.6880 2.6880 2.8511 2.8511 3.0500 3.0500 3.2589 3.2589 3.3809 3.3809 3.5282 3.5282 3.5772 3.5772 3.7873 3.7873 3.8395 3.8395 3.9109 3.9109 5.3499 5.3499 5.3973 5.3973 5.7078 5.7078 5.7426 5.7426 5.8267 5.8267 5.9114 5.9114 7.5989 7.5989 7.7607 7.7607 8.2015 8.2015 8.5078 8.5078 9.0674 9.0674 9.3079 9.3079 9.3752 9.3752 10.0901 10.0901 10.2341 10.2341 10.4175 10.4175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0214 0.0214 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5264-0.0519 ( 19927 PWs) bands (ev): -74.0546 -74.0546 -74.0534 -74.0534 -43.8298 -43.8298 -43.8297 -43.8297 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4806 -42.4806 -16.1897 -16.1897 -15.9989 -15.9989 -15.8710 -15.8710 -15.8505 -15.8505 -13.9896 -13.9896 -13.7542 -13.7542 -13.3966 -13.3966 -13.3468 -13.3468 -13.3012 -13.3012 -13.2760 -13.2760 -13.2662 -13.2662 -13.2529 -13.2529 -6.3639 -6.3639 -6.2434 -6.2434 -6.0224 -6.0224 -5.8957 -5.8957 -2.0593 -2.0593 -1.6963 -1.6963 -1.5680 -1.5680 -1.5160 -1.5160 -1.4869 -1.4869 -1.3953 -1.3953 -1.0762 -1.0762 -0.9292 -0.9292 -0.7458 -0.7458 -0.5626 -0.5626 -0.3043 -0.3043 -0.1494 -0.1494 0.8295 0.8295 0.8682 0.8682 1.1467 1.1467 1.1713 1.1713 1.3312 1.3312 1.3661 1.3661 1.6631 1.6631 1.7549 1.7549 2.1793 2.1793 2.2177 2.2177 2.3388 2.3388 2.5095 2.5095 2.6083 2.6083 2.7625 2.7625 2.7866 2.7866 2.8546 2.8546 3.0818 3.0818 3.1451 3.1451 3.2892 3.2892 3.3382 3.3382 3.5303 3.5303 3.6960 3.6960 3.8122 3.8122 3.9676 3.9676 5.4278 5.4278 5.4705 5.4705 5.7097 5.7097 5.8007 5.8007 5.8493 5.8493 5.8642 5.8642 7.8139 7.8139 7.8832 7.8832 8.0424 8.0424 8.4254 8.4254 9.1613 9.1613 9.4834 9.4834 9.6119 9.6119 9.8171 9.8171 10.0935 10.0935 10.3875 10.3880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0187 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5264-0.6640 ( 19892 PWs) bands (ev): -74.0537 -74.0537 -74.0526 -74.0526 -43.8298 -43.8298 -43.8297 -43.8297 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4806 -42.4806 -16.1341 -16.1341 -16.0282 -16.0282 -15.9011 -15.9011 -15.8593 -15.8593 -13.9336 -13.9336 -13.7825 -13.7825 -13.4245 -13.4245 -13.3775 -13.3775 -13.2905 -13.2905 -13.2814 -13.2814 -13.2492 -13.2492 -13.2305 -13.2305 -6.4343 -6.4343 -6.2167 -6.2167 -6.0634 -6.0634 -5.7847 -5.7847 -2.0496 -2.0496 -1.7423 -1.7423 -1.6884 -1.6884 -1.5418 -1.5418 -1.4316 -1.4316 -1.2850 -1.2850 -1.1301 -1.1301 -0.8955 -0.8955 -0.6304 -0.6304 -0.5541 -0.5541 -0.4555 -0.4555 -0.2436 -0.2436 0.9349 0.9349 1.0033 1.0033 1.0128 1.0128 1.0477 1.0477 1.2407 1.2407 1.5870 1.5870 1.6257 1.6257 1.8854 1.8854 2.1691 2.1691 2.2292 2.2292 2.3333 2.3333 2.5211 2.5211 2.5567 2.5567 2.7176 2.7176 2.7898 2.7898 2.8542 2.8542 2.9265 2.9265 3.1973 3.1973 3.2837 3.2837 3.4548 3.4548 3.5974 3.5974 3.7516 3.7516 3.7976 3.7976 4.0177 4.0177 5.3748 5.3748 5.4250 5.4250 5.6812 5.6812 5.7762 5.7762 5.8152 5.8152 5.9204 5.9204 7.6454 7.6454 7.8351 7.8351 8.2980 8.2980 8.3381 8.3381 9.1694 9.1694 9.4154 9.4154 9.7564 9.7564 9.8906 9.8906 10.0635 10.0635 10.3158 10.3158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1341 0.1341 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 19950 PWs) bands (ev): -74.0554 -74.0554 -74.0538 -74.0538 -43.8298 -43.8298 -43.8297 -43.8297 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4806 -42.4806 -16.3644 -16.3644 -16.1249 -16.1249 -15.8512 -15.8512 -15.8473 -15.8473 -13.7916 -13.7916 -13.4880 -13.4880 -13.3641 -13.3641 -13.3584 -13.3584 -13.2722 -13.2722 -13.2601 -13.2601 -13.2412 -13.2412 -13.2269 -13.2269 -6.5660 -6.5660 -6.3380 -6.3380 -6.1464 -6.1464 -6.1336 -6.1336 -2.0296 -2.0296 -1.8007 -1.8007 -1.7547 -1.7547 -1.6806 -1.6806 -1.3845 -1.3845 -1.3096 -1.3096 -1.0683 -1.0683 -0.9134 -0.9134 -0.6974 -0.6974 -0.6259 -0.6259 -0.4861 -0.4861 -0.4292 -0.4292 0.8972 0.8972 0.9400 0.9400 1.1559 1.1559 1.2234 1.2234 1.3206 1.3206 1.4986 1.4986 1.7304 1.7304 1.9513 1.9513 1.9917 1.9917 2.0130 2.0130 2.4986 2.4986 2.7416 2.7416 2.8189 2.8189 2.8849 2.8849 2.9488 2.9488 3.0090 3.0090 3.1919 3.1919 3.3265 3.3265 3.5017 3.5017 3.6397 3.6397 3.6596 3.6596 3.7221 3.7221 3.8655 3.8655 3.8908 3.8908 5.3826 5.3826 5.4106 5.4106 5.4760 5.4760 5.6567 5.6567 5.7574 5.7574 5.8007 5.8007 7.7934 7.7934 8.2192 8.2192 8.2471 8.2471 8.4070 8.4070 9.0954 9.0954 9.2098 9.2098 9.5217 9.5217 9.6977 9.6977 10.2702 10.2703 10.3648 10.3648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4840 0.4840 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3060 ( 19937 PWs) bands (ev): -74.0549 -74.0549 -74.0538 -74.0538 -43.8297 -43.8297 -43.8297 -43.8297 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4806 -42.4806 -16.2974 -16.2974 -16.1686 -16.1686 -15.8852 -15.8852 -15.8589 -15.8589 -13.6957 -13.6957 -13.5441 -13.5441 -13.3428 -13.3428 -13.3254 -13.3254 -13.2956 -13.2956 -13.2836 -13.2836 -13.2528 -13.2528 -13.2381 -13.2381 -6.4810 -6.4810 -6.3293 -6.3293 -6.2280 -6.2280 -6.1830 -6.1830 -1.9589 -1.9589 -1.8694 -1.8694 -1.7851 -1.7851 -1.6039 -1.6039 -1.3343 -1.3343 -1.2338 -1.2338 -0.9369 -0.9369 -0.8964 -0.8964 -0.7358 -0.7358 -0.6528 -0.6528 -0.5834 -0.5834 -0.3282 -0.3282 0.7487 0.7487 0.8563 0.8563 1.0468 1.0468 1.0702 1.0702 1.3406 1.3406 1.4588 1.4588 1.6777 1.6777 1.8406 1.8406 2.0247 2.0247 2.1296 2.1296 2.6529 2.6529 2.7108 2.7108 2.8589 2.8589 2.9607 2.9607 3.0260 3.0260 3.1291 3.1291 3.2403 3.2403 3.3939 3.3939 3.4757 3.4757 3.5829 3.5829 3.6481 3.6481 3.6875 3.6875 3.7913 3.7913 3.8510 3.8510 5.2972 5.2972 5.3455 5.3455 5.5109 5.5109 5.5975 5.5975 5.7861 5.7861 5.8489 5.8489 7.8829 7.8829 8.1051 8.1051 8.3189 8.3189 8.3918 8.3918 9.2199 9.2199 9.4202 9.4202 9.7455 9.7455 10.0127 10.0127 10.1381 10.1381 10.2149 10.2149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9865 0.9865 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2632-0.1790 ( 19945 PWs) bands (ev): -74.0553 -74.0553 -74.0536 -74.0536 -43.8298 -43.8298 -43.8297 -43.8297 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4806 -42.4806 -16.2762 -16.2762 -16.0963 -16.0963 -15.8721 -15.8721 -15.8489 -15.8489 -13.8324 -13.8324 -13.6116 -13.6116 -13.3875 -13.3875 -13.3577 -13.3577 -13.2983 -13.2983 -13.2683 -13.2683 -13.2487 -13.2487 -13.2105 -13.2105 -6.4663 -6.4663 -6.3085 -6.3085 -6.1180 -6.1180 -6.0353 -6.0353 -2.0639 -2.0639 -1.9045 -1.9045 -1.7209 -1.7209 -1.6476 -1.6476 -1.2959 -1.2959 -1.1976 -1.1976 -0.9924 -0.9924 -0.8858 -0.8858 -0.7187 -0.7187 -0.6239 -0.6239 -0.4551 -0.4551 -0.3868 -0.3868 0.8135 0.8135 0.9532 0.9532 1.1100 1.1100 1.1636 1.1636 1.3620 1.3620 1.5948 1.5948 1.7198 1.7198 1.8335 1.8335 1.9458 1.9458 2.0390 2.0390 2.4059 2.4059 2.5868 2.5868 2.6932 2.6932 2.9229 2.9229 3.0601 3.0601 3.1023 3.1023 3.1636 3.1636 3.2159 3.2159 3.3624 3.3624 3.4684 3.4684 3.6169 3.6169 3.6910 3.6910 3.7774 3.7774 3.8992 3.8992 5.4719 5.4719 5.5020 5.5020 5.6153 5.6153 5.6499 5.6499 5.7127 5.7127 5.8145 5.8145 7.8469 7.8469 8.0132 8.0132 8.1062 8.1062 8.4491 8.4491 8.9722 8.9722 9.1565 9.1565 9.6832 9.6832 9.9303 9.9303 10.1794 10.1794 10.3633 10.3633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9516 0.9516 0.6072 0.6072 0.0151 0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2632 0.1271 ( 19941 PWs) bands (ev): -74.0553 -74.0553 -74.0535 -74.0535 -43.8298 -43.8298 -43.8297 -43.8297 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4806 -42.4806 -16.2794 -16.2794 -16.0843 -16.0843 -15.8732 -15.8732 -15.8608 -15.8608 -13.8258 -13.8258 -13.5546 -13.5546 -13.4032 -13.4032 -13.3907 -13.3907 -13.2888 -13.2888 -13.2645 -13.2645 -13.2496 -13.2496 -13.2354 -13.2354 -6.4540 -6.4540 -6.3315 -6.3315 -6.1394 -6.1394 -6.0106 -6.0106 -1.8828 -1.8828 -1.7887 -1.7887 -1.6906 -1.6906 -1.5875 -1.5875 -1.3434 -1.3434 -1.2867 -1.2867 -1.1410 -1.1410 -0.8908 -0.8908 -0.8169 -0.8169 -0.6866 -0.6866 -0.5521 -0.5521 -0.4063 -0.4063 0.8705 0.8705 0.9226 0.9226 0.9568 0.9568 1.1468 1.1468 1.4666 1.4666 1.6073 1.6073 1.7643 1.7643 1.8680 1.8680 2.0828 2.0828 2.2289 2.2289 2.5197 2.5197 2.6427 2.6427 2.7062 2.7062 2.8327 2.8327 2.9323 2.9323 3.0219 3.0219 3.1059 3.1059 3.2361 3.2361 3.4164 3.4164 3.4429 3.4429 3.5481 3.5481 3.6777 3.6777 3.7622 3.7622 3.9295 3.9295 5.4702 5.4702 5.5496 5.5496 5.6183 5.6183 5.6325 5.6325 5.7041 5.7041 5.8039 5.8039 7.7656 7.7656 7.9438 7.9438 8.2804 8.2804 8.4720 8.4720 9.1278 9.1278 9.3636 9.3636 9.6369 9.6369 9.9209 9.9209 10.1722 10.1722 10.2748 10.2748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9402 0.9402 0.8478 0.8478 0.0280 0.0280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2632-0.4850 ( 19941 PWs) bands (ev): -74.0551 -74.0551 -74.0537 -74.0537 -43.8298 -43.8298 -43.8297 -43.8297 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4806 -42.4806 -16.1824 -16.1824 -16.1709 -16.1709 -15.8844 -15.8844 -15.8710 -15.8710 -13.7325 -13.7325 -13.7037 -13.7037 -13.3684 -13.3684 -13.3335 -13.3335 -13.2887 -13.2887 -13.2799 -13.2799 -13.2554 -13.2554 -13.2361 -13.2361 -6.3571 -6.3571 -6.2714 -6.2714 -6.1948 -6.1948 -6.1381 -6.1381 -1.9310 -1.9310 -1.8827 -1.8827 -1.7441 -1.7441 -1.4915 -1.4915 -1.3125 -1.3125 -1.2585 -1.2585 -1.0102 -1.0102 -0.9079 -0.9079 -0.7570 -0.7570 -0.6474 -0.6474 -0.5848 -0.5848 -0.3687 -0.3687 0.7972 0.7972 0.9718 0.9718 1.0819 1.0819 1.1889 1.1889 1.3337 1.3337 1.4407 1.4407 1.7004 1.7004 1.8667 1.8667 2.0412 2.0412 2.1583 2.1583 2.4918 2.4918 2.4994 2.4994 2.7738 2.7738 2.8253 2.8253 2.9926 2.9926 3.1443 3.1443 3.2673 3.2673 3.3168 3.3168 3.3346 3.3346 3.4206 3.4206 3.4752 3.4752 3.6850 3.6850 3.7793 3.7793 3.9001 3.9001 5.4578 5.4578 5.4931 5.4931 5.5825 5.5825 5.6402 5.6402 5.7855 5.7855 5.8306 5.8306 7.8519 7.8519 8.1156 8.1156 8.1407 8.1407 8.3378 8.3378 9.2455 9.2455 9.3308 9.3308 9.7226 9.7226 9.9438 9.9438 10.1270 10.1270 10.2082 10.2082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.7585 0.7585 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5264-0.3580 ( 19934 PWs) bands (ev): -74.0547 -74.0547 -74.0536 -74.0536 -43.8298 -43.8298 -43.8298 -43.8298 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4807 -42.4807 -16.1059 -16.1059 -16.0549 -16.0549 -15.8864 -15.8864 -15.8672 -15.8672 -13.9209 -13.9209 -13.8771 -13.8771 -13.3968 -13.3968 -13.3308 -13.3308 -13.2949 -13.2949 -13.2799 -13.2799 -13.2612 -13.2612 -13.2167 -13.2167 -6.3997 -6.3997 -6.2382 -6.2382 -5.9552 -5.9552 -5.8990 -5.8990 -2.1978 -2.1978 -1.9824 -1.9824 -1.5724 -1.5724 -1.4742 -1.4742 -1.3382 -1.3382 -1.1811 -1.1811 -0.9396 -0.9396 -0.8304 -0.8304 -0.7643 -0.7643 -0.7173 -0.7173 -0.2954 -0.2954 -0.2326 -0.2326 0.8089 0.8089 0.8417 0.8417 1.1743 1.1743 1.2537 1.2537 1.3869 1.3869 1.6714 1.6714 1.7772 1.7772 1.8050 1.8050 1.8399 1.8399 2.0838 2.0838 2.2304 2.2304 2.2733 2.2733 2.5519 2.5519 2.7253 2.7253 2.8196 2.8196 2.8890 2.8890 2.9939 2.9939 3.1588 3.1588 3.4006 3.4006 3.4385 3.4385 3.5523 3.5523 3.7276 3.7276 3.9299 3.9299 3.9620 3.9620 5.4061 5.4061 5.4984 5.4984 5.7216 5.7216 5.7577 5.7577 5.8076 5.8076 5.8920 5.8920 7.7003 7.7003 7.8546 7.8546 8.1623 8.1623 8.4008 8.4008 9.0528 9.0528 9.1216 9.1216 9.6133 9.6133 9.8667 9.8667 10.1600 10.1600 10.2229 10.2229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0079 0.0079 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5264-0.0519 ( 19926 PWs) bands (ev): -74.0548 -74.0548 -74.0531 -74.0531 -43.8298 -43.8298 -43.8297 -43.8297 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4806 -42.4806 -16.1275 -16.1275 -16.0103 -16.0103 -15.9125 -15.9125 -15.8760 -15.8760 -13.9059 -13.9059 -13.7804 -13.7804 -13.4269 -13.4269 -13.3976 -13.3976 -13.2981 -13.2981 -13.2858 -13.2858 -13.2480 -13.2480 -13.2280 -13.2280 -6.4141 -6.4141 -6.3549 -6.3549 -5.8935 -5.8935 -5.8256 -5.8256 -2.0521 -2.0521 -1.9113 -1.9113 -1.4911 -1.4911 -1.4303 -1.4303 -1.3638 -1.3638 -1.2437 -1.2437 -1.0518 -1.0518 -0.9036 -0.9036 -0.7572 -0.7572 -0.5647 -0.5647 -0.5094 -0.5094 -0.3695 -0.3695 0.6908 0.6908 0.7849 0.7849 1.1069 1.1069 1.2425 1.2425 1.4725 1.4725 1.6081 1.6081 1.6922 1.6922 1.7724 1.7724 2.0793 2.0793 2.1535 2.1535 2.3962 2.3962 2.4425 2.4425 2.5577 2.5577 2.6724 2.6724 2.7145 2.7145 2.9382 2.9382 3.0916 3.0916 3.2484 3.2484 3.3578 3.3578 3.4619 3.4619 3.6451 3.6451 3.6741 3.6741 3.8244 3.8244 3.9577 3.9577 5.3535 5.3535 5.3727 5.3727 5.7123 5.7123 5.7375 5.7375 5.8032 5.8032 5.8402 5.8402 7.6135 7.6135 7.6861 7.6861 8.3446 8.3446 8.5469 8.5469 9.1536 9.1536 9.2977 9.2977 9.7533 9.7533 9.8860 9.8860 10.1665 10.1665 10.3650 10.3650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0155 0.0155 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5264-0.6640 ( 19940 PWs) bands (ev): -74.0554 -74.0554 -74.0531 -74.0531 -43.8298 -43.8298 -43.8297 -43.8297 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4807 -42.4807 -16.1008 -16.1008 -16.0380 -16.0380 -15.9125 -15.9125 -15.8725 -15.8725 -13.9108 -13.9108 -13.8246 -13.8246 -13.4147 -13.4147 -13.3536 -13.3536 -13.2936 -13.2936 -13.2809 -13.2809 -13.2631 -13.2631 -13.2301 -13.2301 -6.4053 -6.4053 -6.2715 -6.2715 -5.9949 -5.9949 -5.8270 -5.8270 -2.0270 -2.0270 -1.9184 -1.9184 -1.5425 -1.5425 -1.4146 -1.4146 -1.3222 -1.3222 -1.2188 -1.2188 -1.0700 -1.0700 -0.9938 -0.9938 -0.8759 -0.8759 -0.6001 -0.6001 -0.4089 -0.4089 -0.2584 -0.2584 0.7348 0.7348 0.8360 0.8360 1.1203 1.1203 1.2775 1.2775 1.4535 1.4535 1.5835 1.5835 1.6602 1.6602 1.9019 1.9019 2.0774 2.0774 2.1010 2.1010 2.2579 2.2579 2.4420 2.4420 2.5864 2.5864 2.6511 2.6511 2.8008 2.8008 2.9084 2.9084 2.9953 2.9953 3.1718 3.1718 3.3730 3.3730 3.4566 3.4566 3.5280 3.5280 3.7016 3.7016 3.9009 3.9009 3.9786 3.9786 5.3921 5.3921 5.4328 5.4328 5.6867 5.6867 5.7415 5.7415 5.8322 5.8322 5.8803 5.8803 7.6164 7.6164 7.8132 7.8132 8.2792 8.2792 8.4506 8.4506 9.1883 9.1883 9.3711 9.3711 9.7353 9.7353 9.7819 9.7819 10.0349 10.0349 10.2567 10.2567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0939 0.0939 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.3060 ( 19937 PWs) bands (ev): -74.0548 -74.0548 -74.0538 -74.0538 -43.8297 -43.8297 -43.8297 -43.8297 -42.6953 -42.6953 -42.6953 -42.6953 -42.4807 -42.4807 -42.4806 -42.4806 -16.2974 -16.2974 -16.1686 -16.1686 -15.8852 -15.8852 -15.8589 -15.8589 -13.6956 -13.6956 -13.5441 -13.5441 -13.3428 -13.3428 -13.3254 -13.3254 -13.2956 -13.2956 -13.2836 -13.2836 -13.2528 -13.2528 -13.2381 -13.2381 -6.4810 -6.4810 -6.3293 -6.3293 -6.2279 -6.2279 -6.1831 -6.1831 -1.9589 -1.9589 -1.8694 -1.8694 -1.7851 -1.7851 -1.6039 -1.6039 -1.3343 -1.3343 -1.2338 -1.2338 -0.9369 -0.9369 -0.8964 -0.8964 -0.7358 -0.7358 -0.6528 -0.6528 -0.5834 -0.5834 -0.3282 -0.3282 0.7487 0.7487 0.8563 0.8563 1.0469 1.0469 1.0702 1.0702 1.3406 1.3406 1.4588 1.4588 1.6777 1.6777 1.8406 1.8406 2.0247 2.0247 2.1296 2.1296 2.6529 2.6529 2.7107 2.7107 2.8589 2.8589 2.9607 2.9607 3.0260 3.0260 3.1291 3.1291 3.2403 3.2403 3.3939 3.3939 3.4757 3.4757 3.5829 3.5829 3.6481 3.6481 3.6875 3.6875 3.7913 3.7913 3.8510 3.8510 5.2971 5.2971 5.3456 5.3456 5.5110 5.5110 5.5974 5.5974 5.7862 5.7862 5.8488 5.8488 7.8829 7.8829 8.1052 8.1052 8.3187 8.3187 8.3920 8.3920 9.2199 9.2199 9.4202 9.4202 9.7455 9.7455 10.0127 10.0127 10.1382 10.1382 10.2150 10.2151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9865 0.9865 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2632 0.1790 ( 19945 PWs) bands (ev): -74.0553 -74.0553 -74.0537 -74.0537 -43.8298 -43.8298 -43.8297 -43.8297 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4807 -42.4807 -16.2762 -16.2762 -16.0963 -16.0963 -15.8721 -15.8721 -15.8489 -15.8489 -13.8324 -13.8324 -13.6116 -13.6116 -13.3875 -13.3875 -13.3577 -13.3577 -13.2983 -13.2983 -13.2683 -13.2683 -13.2487 -13.2487 -13.2105 -13.2105 -6.4662 -6.4662 -6.3085 -6.3085 -6.1180 -6.1180 -6.0353 -6.0353 -2.0639 -2.0639 -1.9045 -1.9045 -1.7209 -1.7209 -1.6476 -1.6476 -1.2959 -1.2959 -1.1976 -1.1976 -0.9924 -0.9924 -0.8858 -0.8858 -0.7187 -0.7187 -0.6239 -0.6239 -0.4551 -0.4551 -0.3868 -0.3868 0.8135 0.8135 0.9531 0.9531 1.1100 1.1100 1.1636 1.1636 1.3620 1.3620 1.5948 1.5948 1.7198 1.7198 1.8335 1.8335 1.9458 1.9458 2.0390 2.0390 2.4059 2.4059 2.5868 2.5868 2.6932 2.6932 2.9229 2.9229 3.0600 3.0600 3.1023 3.1023 3.1636 3.1636 3.2160 3.2160 3.3624 3.3624 3.4684 3.4684 3.6169 3.6169 3.6910 3.6910 3.7774 3.7774 3.8992 3.8992 5.4719 5.4719 5.5021 5.5021 5.6152 5.6152 5.6499 5.6499 5.7126 5.7126 5.8146 5.8146 7.8470 7.8470 8.0131 8.0131 8.1060 8.1060 8.4493 8.4493 8.9721 8.9721 9.1565 9.1565 9.6832 9.6832 9.9303 9.9303 10.1794 10.1795 10.3633 10.3633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9520 0.9520 0.6071 0.6071 0.0151 0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2632-0.1271 ( 19941 PWs) bands (ev): -74.0553 -74.0553 -74.0535 -74.0535 -43.8298 -43.8298 -43.8297 -43.8297 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4806 -42.4806 -16.2794 -16.2794 -16.0843 -16.0843 -15.8732 -15.8732 -15.8608 -15.8608 -13.8258 -13.8258 -13.5546 -13.5546 -13.4032 -13.4032 -13.3907 -13.3907 -13.2888 -13.2888 -13.2645 -13.2645 -13.2496 -13.2496 -13.2354 -13.2354 -6.4540 -6.4540 -6.3315 -6.3315 -6.1393 -6.1393 -6.0106 -6.0106 -1.8828 -1.8828 -1.7887 -1.7887 -1.6906 -1.6906 -1.5875 -1.5875 -1.3435 -1.3435 -1.2867 -1.2867 -1.1410 -1.1410 -0.8908 -0.8908 -0.8169 -0.8169 -0.6866 -0.6866 -0.5521 -0.5521 -0.4063 -0.4063 0.8705 0.8705 0.9226 0.9226 0.9568 0.9568 1.1468 1.1468 1.4666 1.4666 1.6073 1.6073 1.7643 1.7643 1.8680 1.8680 2.0828 2.0828 2.2290 2.2290 2.5197 2.5197 2.6427 2.6427 2.7062 2.7062 2.8327 2.8327 2.9323 2.9323 3.0219 3.0219 3.1059 3.1059 3.2362 3.2362 3.4164 3.4164 3.4429 3.4429 3.5481 3.5481 3.6777 3.6777 3.7622 3.7622 3.9295 3.9295 5.4701 5.4701 5.5496 5.5496 5.6184 5.6184 5.6325 5.6325 5.7041 5.7041 5.8039 5.8039 7.7656 7.7656 7.9439 7.9439 8.2803 8.2803 8.4721 8.4721 9.1278 9.1278 9.3636 9.3636 9.6369 9.6369 9.9209 9.9209 10.1722 10.1722 10.2748 10.2748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9400 0.9400 0.8469 0.8469 0.0279 0.0279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2632 0.4850 ( 19941 PWs) bands (ev): -74.0551 -74.0551 -74.0537 -74.0537 -43.8298 -43.8298 -43.8297 -43.8297 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4806 -42.4806 -16.1824 -16.1824 -16.1709 -16.1709 -15.8844 -15.8844 -15.8710 -15.8710 -13.7325 -13.7325 -13.7037 -13.7037 -13.3684 -13.3684 -13.3335 -13.3335 -13.2887 -13.2887 -13.2799 -13.2799 -13.2554 -13.2554 -13.2361 -13.2361 -6.3571 -6.3571 -6.2714 -6.2714 -6.1948 -6.1948 -6.1381 -6.1381 -1.9310 -1.9310 -1.8827 -1.8827 -1.7441 -1.7441 -1.4914 -1.4914 -1.3126 -1.3126 -1.2586 -1.2586 -1.0102 -1.0102 -0.9079 -0.9079 -0.7570 -0.7570 -0.6474 -0.6474 -0.5848 -0.5848 -0.3687 -0.3687 0.7973 0.7973 0.9718 0.9718 1.0819 1.0819 1.1889 1.1889 1.3337 1.3337 1.4407 1.4407 1.7004 1.7004 1.8667 1.8667 2.0412 2.0412 2.1583 2.1583 2.4918 2.4918 2.4994 2.4994 2.7737 2.7737 2.8254 2.8254 2.9926 2.9926 3.1443 3.1443 3.2673 3.2673 3.3168 3.3168 3.3346 3.3346 3.4206 3.4206 3.4752 3.4752 3.6850 3.6850 3.7793 3.7793 3.9001 3.9001 5.4579 5.4579 5.4930 5.4930 5.5825 5.5825 5.6403 5.6403 5.7854 5.7854 5.8307 5.8307 7.8517 7.8517 8.1158 8.1158 8.1409 8.1409 8.3376 8.3376 9.2455 9.2455 9.3308 9.3308 9.7226 9.7226 9.9439 9.9439 10.1270 10.1270 10.2082 10.2082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.7581 0.7581 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5264 0.3580 ( 19934 PWs) bands (ev): -74.0547 -74.0547 -74.0536 -74.0536 -43.8298 -43.8298 -43.8298 -43.8298 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4806 -42.4806 -16.1059 -16.1059 -16.0548 -16.0548 -15.8864 -15.8864 -15.8672 -15.8672 -13.9209 -13.9209 -13.8772 -13.8772 -13.3968 -13.3968 -13.3309 -13.3309 -13.2949 -13.2949 -13.2799 -13.2799 -13.2612 -13.2612 -13.2167 -13.2167 -6.3997 -6.3997 -6.2382 -6.2382 -5.9552 -5.9552 -5.8989 -5.8989 -2.1978 -2.1978 -1.9824 -1.9824 -1.5724 -1.5724 -1.4743 -1.4743 -1.3382 -1.3382 -1.1812 -1.1812 -0.9396 -0.9396 -0.8304 -0.8304 -0.7643 -0.7643 -0.7173 -0.7173 -0.2953 -0.2953 -0.2326 -0.2326 0.8089 0.8089 0.8417 0.8417 1.1743 1.1743 1.2537 1.2537 1.3869 1.3869 1.6714 1.6714 1.7772 1.7772 1.8050 1.8050 1.8399 1.8399 2.0838 2.0838 2.2304 2.2304 2.2733 2.2733 2.5518 2.5518 2.7253 2.7253 2.8195 2.8195 2.8890 2.8890 2.9939 2.9939 3.1588 3.1588 3.4006 3.4006 3.4385 3.4385 3.5524 3.5524 3.7276 3.7276 3.9299 3.9299 3.9620 3.9620 5.4061 5.4061 5.4984 5.4984 5.7216 5.7216 5.7578 5.7578 5.8075 5.8075 5.8921 5.8921 7.7005 7.7005 7.8544 7.8544 8.1622 8.1622 8.4009 8.4009 9.0528 9.0528 9.1216 9.1216 9.6133 9.6133 9.8667 9.8667 10.1600 10.1600 10.2229 10.2229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0079 0.0079 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5264 0.0519 ( 19926 PWs) bands (ev): -74.0548 -74.0548 -74.0531 -74.0531 -43.8298 -43.8298 -43.8297 -43.8297 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4806 -42.4806 -16.1275 -16.1275 -16.0103 -16.0103 -15.9125 -15.9125 -15.8760 -15.8760 -13.9059 -13.9059 -13.7804 -13.7804 -13.4268 -13.4268 -13.3977 -13.3977 -13.2981 -13.2981 -13.2858 -13.2858 -13.2480 -13.2480 -13.2280 -13.2280 -6.4141 -6.4141 -6.3549 -6.3549 -5.8935 -5.8935 -5.8256 -5.8256 -2.0521 -2.0521 -1.9113 -1.9113 -1.4911 -1.4911 -1.4303 -1.4303 -1.3638 -1.3638 -1.2437 -1.2437 -1.0518 -1.0518 -0.9036 -0.9036 -0.7571 -0.7571 -0.5647 -0.5647 -0.5094 -0.5094 -0.3695 -0.3695 0.6908 0.6908 0.7849 0.7849 1.1069 1.1069 1.2425 1.2425 1.4725 1.4725 1.6081 1.6081 1.6922 1.6922 1.7724 1.7724 2.0793 2.0793 2.1535 2.1535 2.3962 2.3962 2.4425 2.4425 2.5577 2.5577 2.6724 2.6724 2.7146 2.7146 2.9382 2.9382 3.0916 3.0916 3.2484 3.2484 3.3578 3.3578 3.4619 3.4619 3.6451 3.6451 3.6741 3.6741 3.8244 3.8244 3.9577 3.9577 5.3535 5.3535 5.3726 5.3726 5.7123 5.7123 5.7376 5.7376 5.8031 5.8031 5.8403 5.8403 7.6138 7.6138 7.6858 7.6858 8.3444 8.3444 8.5471 8.5471 9.1536 9.1536 9.2977 9.2977 9.7533 9.7533 9.8860 9.8860 10.1665 10.1665 10.3650 10.3650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0155 0.0155 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5264 0.6640 ( 19940 PWs) bands (ev): -74.0554 -74.0554 -74.0531 -74.0531 -43.8298 -43.8298 -43.8297 -43.8297 -42.6954 -42.6954 -42.6953 -42.6953 -42.4807 -42.4807 -42.4807 -42.4807 -16.1008 -16.1008 -16.0380 -16.0380 -15.9125 -15.9125 -15.8725 -15.8725 -13.9108 -13.9108 -13.8246 -13.8246 -13.4147 -13.4147 -13.3536 -13.3536 -13.2936 -13.2936 -13.2809 -13.2809 -13.2631 -13.2631 -13.2301 -13.2301 -6.4053 -6.4053 -6.2715 -6.2715 -5.9949 -5.9949 -5.8270 -5.8270 -2.0270 -2.0270 -1.9184 -1.9184 -1.5425 -1.5425 -1.4146 -1.4146 -1.3222 -1.3222 -1.2188 -1.2188 -1.0700 -1.0700 -0.9938 -0.9938 -0.8759 -0.8759 -0.6001 -0.6001 -0.4089 -0.4089 -0.2584 -0.2584 0.7348 0.7348 0.8360 0.8360 1.1204 1.1204 1.2775 1.2775 1.4535 1.4535 1.5835 1.5835 1.6602 1.6602 1.9019 1.9019 2.0773 2.0773 2.1010 2.1010 2.2579 2.2579 2.4420 2.4420 2.5864 2.5864 2.6511 2.6511 2.8007 2.8007 2.9084 2.9084 2.9953 2.9953 3.1718 3.1718 3.3730 3.3730 3.4566 3.4566 3.5279 3.5279 3.7017 3.7017 3.9009 3.9009 3.9786 3.9786 5.3921 5.3921 5.4327 5.4327 5.6866 5.6866 5.7416 5.7416 5.8321 5.8321 5.8803 5.8803 7.6161 7.6161 7.8135 7.8135 8.2794 8.2794 8.4504 8.4504 9.1883 9.1883 9.3711 9.3711 9.7353 9.7353 9.7819 9.7819 10.0349 10.0349 10.2567 10.2567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0941 0.0941 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.6558 ev ! total energy = -881.27521541 Ry Harris-Foulkes estimate = -881.27521541 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -629.25854015 Ry hartree contribution = 371.21754613 Ry xc contribution = -160.24571732 Ry ewald contribution = -462.98770444 Ry smearing contrib. (-TS) = -0.00079963 Ry convergence has been achieved in 24 iterations Writing output data file MnxSeO3x2.save init_run : 8.87s CPU 9.07s WALL ( 1 calls) electrons : 615.39s CPU 626.17s WALL ( 1 calls) Called by init_run: wfcinit : 8.46s CPU 8.60s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 529.47s CPU 539.55s WALL ( 24 calls) sum_band : 84.23s CPU 84.88s WALL ( 24 calls) v_of_rho : 0.27s CPU 0.27s WALL ( 25 calls) v_h : 0.02s CPU 0.03s WALL ( 25 calls) v_xc : 0.25s CPU 0.24s WALL ( 25 calls) newd : 0.87s CPU 0.88s WALL ( 25 calls) mix_rho : 0.31s CPU 0.31s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.94s CPU 0.94s WALL ( 1127 calls) cegterg : 518.61s CPU 528.16s WALL ( 552 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.26s WALL ( 552 calls) addusdens : 0.33s CPU 0.33s WALL ( 24 calls) Called by *egterg: h_psi : 375.09s CPU 378.67s WALL ( 1777 calls) s_psi : 13.09s CPU 12.96s WALL ( 1777 calls) g_psi : 0.39s CPU 0.41s WALL ( 1202 calls) cdiaghg : 86.32s CPU 86.57s WALL ( 1754 calls) cegterg:over : 20.01s CPU 20.05s WALL ( 1202 calls) cegterg:upda : 13.48s CPU 13.54s WALL ( 1202 calls) cegterg:last : 6.61s CPU 6.60s WALL ( 552 calls) cdiaghg:chol : 3.23s CPU 3.10s WALL ( 1754 calls) cdiaghg:inve : 2.31s CPU 2.49s WALL ( 1754 calls) cdiaghg:para : 5.71s CPU 5.68s WALL ( 3508 calls) Called by h_psi: h_psi:vloc : 341.13s CPU 344.21s WALL ( 1777 calls) h_psi:vnl : 33.28s CPU 33.80s WALL ( 1777 calls) add_vuspsi : 14.48s CPU 14.97s WALL ( 1777 calls) General routines calbec : 26.34s CPU 26.37s WALL ( 2329 calls) fft : 0.75s CPU 0.78s WALL ( 759 calls) ffts : 0.23s CPU 0.21s WALL ( 196 calls) fftw : 401.76s CPU 405.28s WALL ( 958960 calls) interpolate : 0.40s CPU 0.41s WALL ( 196 calls) Parallel routines fft_scatter : 267.72s CPU 269.76s WALL ( 959915 calls) PWSCF : 10m42.37s CPU 10m58.31s WALL This run was terminated on: 7:54:22 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=