Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 39 11 2600 1144 178 Max 68 40 12 2603 1165 182 Sum 2437 1419 411 93659 41441 6461 bravais-lattice index = 14 lattice parameter (alat) = 9.8093 a.u. unit-cell volume = 951.3646 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 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)= 9.809288 celldm(2)= 1.000000 celldm(3)= 1.042507 celldm(4)= 0.113242 celldm(5)= 0.113242 celldm(6)= -0.186509 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.186509 0.982453 0.000000 ) a(3) = ( 0.118056 0.142576 1.025942 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.189840 -0.141453 ) b(2) = ( 0.000000 1.017860 -0.141453 ) b(3) = ( 0.000000 0.000000 0.974714 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) No symmetry found 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.1949429), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.3898858), wk = 0.0160000 k( 4) = ( 0.0000000 0.2035720 -0.0282905), wk = 0.0160000 k( 5) = ( 0.0000000 0.2035720 0.1666523), wk = 0.0160000 k( 6) = ( 0.0000000 0.2035720 0.3615952), wk = 0.0160000 k( 7) = ( 0.0000000 0.2035720 -0.4181763), wk = 0.0160000 k( 8) = ( 0.0000000 0.2035720 -0.2232334), wk = 0.0160000 k( 9) = ( 0.0000000 0.4071440 -0.0565811), wk = 0.0160000 k( 10) = ( 0.0000000 0.4071440 0.1383618), wk = 0.0160000 k( 11) = ( 0.0000000 0.4071440 0.3333047), wk = 0.0160000 k( 12) = ( 0.0000000 0.4071440 -0.4464669), wk = 0.0160000 k( 13) = ( 0.0000000 0.4071440 -0.2515240), wk = 0.0160000 k( 14) = ( 0.2000000 0.0379679 -0.0282905), wk = 0.0160000 k( 15) = ( 0.2000000 0.0379679 0.1666523), wk = 0.0160000 k( 16) = ( 0.2000000 0.0379679 0.3615952), wk = 0.0160000 k( 17) = ( 0.2000000 0.0379679 -0.4181763), wk = 0.0160000 k( 18) = ( 0.2000000 0.0379679 -0.2232334), wk = 0.0160000 k( 19) = ( 0.2000000 0.2415399 -0.0565811), wk = 0.0160000 k( 20) = ( 0.2000000 0.2415399 0.1383618), wk = 0.0160000 k( 21) = ( 0.2000000 0.2415399 0.3333047), wk = 0.0160000 k( 22) = ( 0.2000000 0.2415399 -0.4464669), wk = 0.0160000 k( 23) = ( 0.2000000 0.2415399 -0.2515240), wk = 0.0160000 k( 24) = ( 0.2000000 0.4451119 -0.0848716), wk = 0.0160000 k( 25) = ( 0.2000000 0.4451119 0.1100712), wk = 0.0160000 k( 26) = ( 0.2000000 0.4451119 0.3050141), wk = 0.0160000 k( 27) = ( 0.2000000 0.4451119 -0.4747574), wk = 0.0160000 k( 28) = ( 0.2000000 0.4451119 -0.2798145), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3691761 0.0282905), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3691761 0.2232334), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3691761 0.4181763), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3691761 -0.3615952), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3691761 -0.1666523), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1656041 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1656041 0.1949429), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1656041 0.3898858), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1656041 -0.3898858), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1656041 -0.1949429), wk = 0.0160000 k( 39) = ( 0.4000000 0.0759358 -0.0565811), wk = 0.0160000 k( 40) = ( 0.4000000 0.0759358 0.1383618), wk = 0.0160000 k( 41) = ( 0.4000000 0.0759358 0.3333047), wk = 0.0160000 k( 42) = ( 0.4000000 0.0759358 -0.4464669), wk = 0.0160000 k( 43) = ( 0.4000000 0.0759358 -0.2515240), wk = 0.0160000 k( 44) = ( 0.4000000 0.2795078 -0.0848716), wk = 0.0160000 k( 45) = ( 0.4000000 0.2795078 0.1100712), wk = 0.0160000 k( 46) = ( 0.4000000 0.2795078 0.3050141), wk = 0.0160000 k( 47) = ( 0.4000000 0.2795078 -0.4747574), wk = 0.0160000 k( 48) = ( 0.4000000 0.2795078 -0.2798145), wk = 0.0160000 k( 49) = ( 0.4000000 0.4830799 -0.1131622), wk = 0.0160000 k( 50) = ( 0.4000000 0.4830799 0.0817807), wk = 0.0160000 k( 51) = ( 0.4000000 0.4830799 0.2767236), wk = 0.0160000 k( 52) = ( 0.4000000 0.4830799 -0.5030480), wk = 0.0160000 k( 53) = ( 0.4000000 0.4830799 -0.3081051), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3312082 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3312082 0.1949429), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3312082 0.3898858), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3312082 -0.3898858), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3312082 -0.1949429), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1276362 -0.0282905), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1276362 0.1666523), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1276362 0.3615952), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1276362 -0.4181763), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1276362 -0.2232334), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 93659 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 41441 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 310, 76) NL pseudopotentials 0.59 Mb ( 155, 248) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2601) G-vector shells 0.02 Mb ( 2467) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.44 Mb ( 310, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.58 Mb ( 248, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99779, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 31.0 secs total energy = -304.81400081 Ry Harris-Foulkes estimate = -306.98555676 Ry estimated scf accuracy < 3.09132201 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-03, avg # of iterations = 3.0 total cpu time spent up to now is 52.8 secs total energy = -305.65480946 Ry Harris-Foulkes estimate = -306.83706800 Ry estimated scf accuracy < 2.35731102 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-03, avg # of iterations = 1.0 total cpu time spent up to now is 66.6 secs total energy = -305.64369258 Ry Harris-Foulkes estimate = -305.85067061 Ry estimated scf accuracy < 0.31906466 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 4.5 total cpu time spent up to now is 93.4 secs total energy = -306.13971530 Ry Harris-Foulkes estimate = -306.38358049 Ry estimated scf accuracy < 0.80691316 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 1.0 total cpu time spent up to now is 107.3 secs total energy = -306.00640560 Ry Harris-Foulkes estimate = -306.15915664 Ry estimated scf accuracy < 0.34240977 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 3.0 total cpu time spent up to now is 128.8 secs total energy = -306.13115120 Ry Harris-Foulkes estimate = -306.13871467 Ry estimated scf accuracy < 0.01236314 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 7.3 total cpu time spent up to now is 154.5 secs total energy = -306.13491134 Ry Harris-Foulkes estimate = -306.13493632 Ry estimated scf accuracy < 0.00052083 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-07, avg # of iterations = 5.2 total cpu time spent up to now is 179.7 secs total energy = -306.13529157 Ry Harris-Foulkes estimate = -306.13570800 Ry estimated scf accuracy < 0.00133454 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-07, avg # of iterations = 1.1 total cpu time spent up to now is 193.5 secs total energy = -306.13500893 Ry Harris-Foulkes estimate = -306.13532974 Ry estimated scf accuracy < 0.00051733 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-07, avg # of iterations = 3.0 total cpu time spent up to now is 215.1 secs total energy = -306.13537846 Ry Harris-Foulkes estimate = -306.13541776 Ry estimated scf accuracy < 0.00034316 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-07, avg # of iterations = 1.0 total cpu time spent up to now is 229.1 secs total energy = -306.13526343 Ry Harris-Foulkes estimate = -306.13537990 Ry estimated scf accuracy < 0.00026258 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 2.2 total cpu time spent up to now is 244.5 secs total energy = -306.13529242 Ry Harris-Foulkes estimate = -306.13528791 Ry estimated scf accuracy < 0.00003260 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 3.1 total cpu time spent up to now is 265.7 secs total energy = -306.13531476 Ry Harris-Foulkes estimate = -306.13531430 Ry estimated scf accuracy < 0.00000780 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 1.0 total cpu time spent up to now is 280.4 secs total energy = -306.13531580 Ry Harris-Foulkes estimate = -306.13531481 Ry estimated scf accuracy < 0.00000879 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 1.0 total cpu time spent up to now is 294.4 secs total energy = -306.13531684 Ry Harris-Foulkes estimate = -306.13531590 Ry estimated scf accuracy < 0.00001154 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 1.0 total cpu time spent up to now is 308.4 secs total energy = -306.13532230 Ry Harris-Foulkes estimate = -306.13531694 Ry estimated scf accuracy < 0.00001378 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 3.7 total cpu time spent up to now is 328.6 secs total energy = -306.13531471 Ry Harris-Foulkes estimate = -306.13532471 Ry estimated scf accuracy < 0.00004109 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 1.0 total cpu time spent up to now is 342.5 secs total energy = -306.13530986 Ry Harris-Foulkes estimate = -306.13531533 Ry estimated scf accuracy < 0.00002132 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 3.0 total cpu time spent up to now is 360.9 secs total energy = -306.13531232 Ry Harris-Foulkes estimate = -306.13531270 Ry estimated scf accuracy < 0.00000254 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-09, avg # of iterations = 1.0 total cpu time spent up to now is 374.7 secs total energy = -306.13531122 Ry Harris-Foulkes estimate = -306.13531239 Ry estimated scf accuracy < 0.00000165 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 3.0 total cpu time spent up to now is 396.7 secs total energy = -306.13531170 Ry Harris-Foulkes estimate = -306.13531254 Ry estimated scf accuracy < 0.00000152 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-09, avg # of iterations = 1.6 total cpu time spent up to now is 411.1 secs total energy = -306.13531185 Ry Harris-Foulkes estimate = -306.13531186 Ry estimated scf accuracy < 0.00000008 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 4.0 total cpu time spent up to now is 437.2 secs total energy = -306.13531209 Ry Harris-Foulkes estimate = -306.13531210 Ry estimated scf accuracy < 0.00000010 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 1.0 total cpu time spent up to now is 450.9 secs total energy = -306.13531207 Ry Harris-Foulkes estimate = -306.13531209 Ry estimated scf accuracy < 0.00000006 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-11, avg # of iterations = 1.5 total cpu time spent up to now is 465.4 secs total energy = -306.13531207 Ry Harris-Foulkes estimate = -306.13531208 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-11, avg # of iterations = 2.5 total cpu time spent up to now is 480.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5163 PWs) bands (ev): -16.2654 -16.2654 -14.8885 -14.8885 -14.7907 -14.7907 -14.2325 -14.2325 -14.1100 -14.1100 -14.0246 -14.0246 -13.8570 -13.8570 -13.8109 -13.8109 -5.7245 -5.7245 -3.9889 -3.9889 -3.6698 -3.6698 -2.2509 -2.2509 -2.0208 -2.0208 -1.8870 -1.8870 -1.2453 -1.2453 -1.0551 -1.0551 -0.7690 -0.7690 -0.1129 -0.1129 0.4221 0.4221 0.8083 0.8083 1.2142 1.2142 1.4023 1.4023 1.6249 1.6249 1.6529 1.6529 1.7626 1.7626 2.1968 2.1968 2.5502 2.5502 2.6370 2.6370 2.7821 2.7821 3.0539 3.0539 3.1871 3.1871 3.7466 3.7466 9.0565 9.0565 12.2932 12.2932 12.3045 12.3045 12.4447 12.4447 12.6274 12.6274 12.9153 12.9153 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 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 0.1949 ( 5188 PWs) bands (ev): -16.1698 -16.1698 -15.0501 -15.0492 -14.8059 -14.8054 -14.1739 -14.1694 -14.0971 -14.0938 -14.0595 -14.0584 -13.8471 -13.8426 -13.8271 -13.8240 -5.5265 -5.5263 -4.0868 -4.0864 -3.4573 -3.4553 -2.1497 -2.1467 -2.1444 -2.1421 -1.9415 -1.9398 -1.4583 -1.4558 -1.0906 -1.0894 -0.6177 -0.6160 -0.0534 -0.0515 0.3767 0.3811 0.8051 0.8069 1.0630 1.0690 1.4033 1.4097 1.4847 1.4920 1.8458 1.8507 1.9092 1.9106 2.0949 2.1023 2.5041 2.5069 2.5906 2.5945 2.7535 2.7563 2.9497 2.9549 3.0674 3.0722 3.5910 3.5925 9.4595 9.4598 12.0859 12.0899 12.4158 12.4175 12.5430 12.5516 12.7985 12.8035 13.2332 13.2424 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 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 0.3899 ( 5182 PWs) bands (ev): -15.9021 -15.9020 -15.4773 -15.4770 -14.6295 -14.6278 -14.3488 -14.3459 -14.0607 -14.0591 -13.9883 -13.9833 -13.8871 -13.8817 -13.8040 -13.8026 -5.0345 -5.0343 -4.4398 -4.4394 -2.8663 -2.8638 -2.3236 -2.3212 -2.1482 -2.1461 -2.0127 -2.0119 -1.7497 -1.7478 -1.3647 -1.3639 -0.1919 -0.1901 0.0373 0.0385 0.3283 0.3330 0.7415 0.7443 0.8989 0.9005 1.2483 1.2515 1.4288 1.4326 1.8309 1.8347 2.0586 2.0688 2.2670 2.2746 2.3459 2.3495 2.4752 2.4760 2.7927 2.8000 2.8555 2.8610 2.9782 2.9855 3.2087 3.2118 10.3854 10.3859 11.4136 11.4143 12.4014 12.4023 12.5573 12.5631 13.3476 13.3562 13.4374 13.4483 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 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 0.2036-0.0283 ( 5188 PWs) bands (ev): -16.1798 -16.1798 -15.1244 -15.1242 -14.6828 -14.6820 -14.1846 -14.1840 -14.1240 -14.1227 -14.0397 -14.0374 -13.8697 -13.8689 -13.8026 -13.8020 -5.5884 -5.5883 -4.1273 -4.1266 -3.6558 -3.6551 -2.2559 -2.2527 -1.9808 -1.9759 -1.9051 -1.9035 -1.2489 -1.2487 -1.0639 -1.0633 -0.7167 -0.7162 0.0437 0.0482 0.4769 0.4833 0.8133 0.8148 1.1793 1.1806 1.3460 1.3488 1.4650 1.4686 1.6319 1.6354 1.7065 1.7119 2.3024 2.3097 2.4188 2.4228 2.6996 2.7044 2.7943 2.7972 2.9782 2.9809 3.1741 3.1761 3.6546 3.6561 9.4976 9.4978 12.0552 12.0585 12.2853 12.2891 12.4128 12.4145 12.6408 12.6463 12.8651 12.8686 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 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 0.2036 0.1667 ( 5171 PWs) bands (ev): -16.1095 -16.1095 -15.0860 -15.0849 -14.7985 -14.7979 -14.2756 -14.2730 -14.1296 -14.1260 -14.0213 -14.0194 -13.8441 -13.8413 -13.7967 -13.7948 -5.3545 -5.3542 -4.1226 -4.1218 -3.5355 -3.5342 -2.1758 -2.1714 -2.0867 -2.0847 -1.9422 -1.9369 -1.4581 -1.4565 -1.1237 -1.1223 -0.5522 -0.5511 0.0230 0.0253 0.4207 0.4223 0.7244 0.7271 1.1043 1.1087 1.2308 1.2338 1.4221 1.4231 1.7110 1.7163 1.7590 1.7662 2.2450 2.2512 2.4250 2.4259 2.7164 2.7202 2.8039 2.8093 2.9737 2.9781 3.1296 3.1341 3.5301 3.5325 9.7551 9.7556 11.9777 11.9818 12.3641 12.3730 12.5221 12.5239 12.8773 12.8803 13.0796 13.0850 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 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 0.2036 0.3616 ( 5184 PWs) bands (ev): -15.8674 -15.8674 -15.3755 -15.3750 -14.7139 -14.7124 -14.5255 -14.5234 -14.0683 -14.0665 -13.9683 -13.9651 -13.8393 -13.8345 -13.7703 -13.7679 -4.8762 -4.8756 -4.3625 -4.3617 -3.0773 -3.0753 -2.3388 -2.3369 -2.1507 -2.1458 -1.9679 -1.9643 -1.6974 -1.6945 -1.3870 -1.3859 -0.0736 -0.0716 0.0227 0.0239 0.3542 0.3556 0.6537 0.6563 0.8862 0.8887 1.1611 1.1623 1.4036 1.4076 1.7834 1.7857 1.8420 1.8467 2.1329 2.1387 2.4311 2.4346 2.5203 2.5244 2.7455 2.7475 2.9752 2.9771 3.0899 3.0928 3.2926 3.2987 10.5304 10.5311 11.6293 11.6311 12.3722 12.3786 12.6356 12.6377 13.1050 13.1085 13.4028 13.4053 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 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 0.2036-0.4182 ( 5190 PWs) bands (ev): -15.7874 -15.7873 -15.4766 -15.4764 -14.8300 -14.8290 -14.3956 -14.3939 -14.0434 -14.0412 -13.9573 -13.9559 -13.8686 -13.8671 -13.7586 -13.7568 -4.9496 -4.9494 -4.3370 -4.3364 -3.0243 -3.0233 -2.4329 -2.4315 -2.1707 -2.1671 -1.9503 -1.9476 -1.6549 -1.6521 -1.3510 -1.3502 -0.1931 -0.1911 0.2143 0.2202 0.3774 0.3843 0.7051 0.7084 0.9170 0.9205 1.1552 1.1563 1.3732 1.3769 1.7525 1.7568 1.9053 1.9089 2.1332 2.1356 2.3806 2.3841 2.5326 2.5389 2.6491 2.6524 2.8810 2.8855 3.0528 3.0566 3.3350 3.3387 10.7835 10.7843 11.4617 11.4634 12.3975 12.4008 12.6475 12.6540 13.0768 13.0794 13.4278 13.4320 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 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 0.2036-0.2232 ( 5185 PWs) bands (ev): -16.0637 -16.0636 -15.1704 -15.1699 -14.8841 -14.8831 -14.1933 -14.1901 -14.0569 -14.0551 -14.0174 -14.0139 -13.8748 -13.8713 -13.7879 -13.7863 -5.4258 -5.4256 -4.1187 -4.1179 -3.5149 -3.5135 -2.2489 -2.2454 -2.0970 -2.0929 -1.9363 -1.9354 -1.3920 -1.3900 -1.1005 -1.1000 -0.5634 -0.5621 0.1171 0.1246 0.4449 0.4560 0.8652 0.8686 1.0258 1.0309 1.3324 1.3343 1.3996 1.4019 1.7590 1.7653 1.8677 1.8711 2.2088 2.2119 2.3669 2.3716 2.4861 2.4882 2.6763 2.6820 2.9707 2.9776 3.0976 3.1025 3.5401 3.5424 9.9434 9.9439 12.0683 12.0728 12.3754 12.3830 12.5455 12.5539 12.7604 12.7635 13.0226 13.0262 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 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 0.4071-0.0566 ( 5177 PWs) bands (ev): -15.9586 -15.9585 -15.4783 -15.4782 -14.5548 -14.5541 -14.2138 -14.2126 -14.1167 -14.1155 -14.0525 -14.0502 -13.9230 -13.9216 -13.7496 -13.7492 -5.2951 -5.2951 -4.4245 -4.4242 -3.6467 -3.6466 -2.2260 -2.2242 -1.9954 -1.9931 -1.8043 -1.8034 -1.2913 -1.2910 -1.0298 -1.0296 -0.6393 -0.6391 0.2323 0.2378 0.5538 0.5615 0.7923 0.7937 1.1163 1.1180 1.2016 1.2083 1.4319 1.4346 1.5494 1.5570 1.6395 1.6472 2.1565 2.1613 2.4920 2.4959 2.6334 2.6367 2.8447 2.8471 3.0320 3.0364 3.1581 3.1623 3.4535 3.4553 10.4428 10.4434 11.6453 11.6466 12.0419 12.0431 12.4738 12.4775 12.6276 12.6306 13.0915 13.0947 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 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 0.4071 0.1384 ( 5179 PWs) bands (ev): -15.9080 -15.9079 -15.3673 -15.3667 -14.7214 -14.7206 -14.4185 -14.4166 -14.0955 -14.0934 -13.9968 -13.9953 -13.8395 -13.8367 -13.7510 -13.7505 -5.0644 -5.0638 -4.3157 -4.3147 -3.5934 -3.5928 -2.2189 -2.2164 -2.0509 -2.0485 -1.9147 -1.9122 -1.3873 -1.3863 -1.1478 -1.1462 -0.4469 -0.4463 0.2256 0.2288 0.4045 0.4089 0.7138 0.7180 1.0478 1.0535 1.2165 1.2197 1.3352 1.3381 1.5211 1.5276 1.7517 1.7566 2.1194 2.1237 2.4241 2.4289 2.5424 2.5466 2.8250 2.8290 3.0839 3.0909 3.2500 3.2554 3.3785 3.3807 10.5796 10.5805 11.8926 11.8961 12.2226 12.2289 12.4451 12.4495 12.7661 12.7744 13.1425 13.1457 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 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 0.4071 0.3333 ( 5167 PWs) bands (ev): -15.7107 -15.7105 -15.2565 -15.2560 -15.0015 -15.0010 -14.6803 -14.6792 -14.0711 -14.0701 -13.9422 -13.9411 -13.7703 -13.7681 -13.7347 -13.7336 -4.6754 -4.6747 -4.1318 -4.1310 -3.4431 -3.4420 -2.3800 -2.3786 -2.2488 -2.2475 -1.9004 -1.8977 -1.5291 -1.5281 -1.4029 -1.4009 -0.0302 -0.0265 0.2074 0.2123 0.3949 0.3993 0.5957 0.5988 0.8296 0.8327 1.1182 1.1216 1.3398 1.3431 1.5771 1.5816 1.7017 1.7042 2.0433 2.0470 2.1726 2.1753 2.5413 2.5438 2.8301 2.8323 3.1119 3.1153 3.1993 3.2016 3.3762 3.3788 11.0369 11.0380 12.0273 12.0294 12.4176 12.4227 12.6115 12.6167 12.7652 12.7697 13.0929 13.0976 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 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 0.4071-0.4465 ( 5178 PWs) bands (ev): -15.6157 -15.6153 -15.3904 -15.3901 -15.0510 -15.0502 -14.5948 -14.5939 -14.0634 -14.0620 -13.9411 -13.9398 -13.7875 -13.7859 -13.7188 -13.7173 -4.7344 -4.7338 -4.1096 -4.1086 -3.4099 -3.4096 -2.4440 -2.4428 -2.2304 -2.2291 -1.8967 -1.8944 -1.5119 -1.5099 -1.3785 -1.3777 -0.0685 -0.0667 0.2640 0.2650 0.3693 0.3704 0.6647 0.6688 0.9638 0.9679 1.0815 1.0857 1.2938 1.2971 1.5392 1.5456 1.6718 1.6757 2.0354 2.0359 2.2033 2.2045 2.5393 2.5435 2.8566 2.8627 3.0020 3.0079 3.1621 3.1640 3.3981 3.4021 11.2617 11.2626 11.9170 11.9185 12.3791 12.3836 12.4745 12.4765 12.8671 12.8738 13.1643 13.1706 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 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 0.4071-0.2515 ( 5170 PWs) bands (ev): -15.8429 -15.8427 -15.4550 -15.4547 -14.8002 -14.7991 -14.3316 -14.3294 -14.0678 -14.0661 -13.9879 -13.9867 -13.8672 -13.8641 -13.7375 -13.7366 -5.1367 -5.1361 -4.2701 -4.2689 -3.5965 -3.5961 -2.2636 -2.2609 -2.0588 -2.0568 -1.9032 -1.9018 -1.3520 -1.3507 -1.1266 -1.1249 -0.4506 -0.4500 0.1976 0.2023 0.5438 0.5479 0.7482 0.7537 1.0344 1.0406 1.2689 1.2752 1.3733 1.3778 1.5476 1.5521 1.6396 1.6484 2.1119 2.1162 2.3780 2.3821 2.5340 2.5414 2.8659 2.8689 2.9795 2.9833 3.1666 3.1701 3.4034 3.4088 10.8025 10.8032 11.8205 11.8232 12.2141 12.2218 12.4511 12.4601 12.6982 12.7046 13.0955 13.0993 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 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 = 0.2000 0.0380-0.0283 ( 5188 PWs) bands (ev): -16.1798 -16.1798 -15.1244 -15.1242 -14.6828 -14.6820 -14.1846 -14.1840 -14.1240 -14.1227 -14.0397 -14.0374 -13.8697 -13.8689 -13.8026 -13.8020 -5.5884 -5.5883 -4.1273 -4.1266 -3.6558 -3.6551 -2.2559 -2.2527 -1.9808 -1.9759 -1.9051 -1.9035 -1.2489 -1.2487 -1.0639 -1.0633 -0.7167 -0.7162 0.0437 0.0482 0.4769 0.4833 0.8133 0.8148 1.1793 1.1806 1.3460 1.3488 1.4650 1.4686 1.6319 1.6354 1.7065 1.7119 2.3024 2.3097 2.4188 2.4228 2.6996 2.7044 2.7943 2.7972 2.9782 2.9809 3.1741 3.1761 3.6546 3.6561 9.4976 9.4978 12.0552 12.0585 12.2853 12.2891 12.4128 12.4145 12.6408 12.6463 12.8651 12.8686 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 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 = 0.2000 0.0380 0.1667 ( 5171 PWs) bands (ev): -16.1095 -16.1095 -15.0860 -15.0849 -14.7985 -14.7979 -14.2756 -14.2730 -14.1296 -14.1260 -14.0213 -14.0194 -13.8441 -13.8413 -13.7967 -13.7948 -5.3545 -5.3542 -4.1226 -4.1218 -3.5355 -3.5342 -2.1758 -2.1714 -2.0867 -2.0847 -1.9422 -1.9369 -1.4581 -1.4565 -1.1237 -1.1223 -0.5522 -0.5511 0.0230 0.0253 0.4207 0.4223 0.7244 0.7271 1.1043 1.1087 1.2308 1.2338 1.4221 1.4231 1.7110 1.7163 1.7590 1.7662 2.2450 2.2512 2.4250 2.4259 2.7164 2.7202 2.8039 2.8093 2.9737 2.9781 3.1296 3.1341 3.5301 3.5325 9.7551 9.7556 11.9777 11.9818 12.3641 12.3730 12.5221 12.5239 12.8773 12.8803 13.0796 13.0850 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 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 = 0.2000 0.0380 0.3616 ( 5184 PWs) bands (ev): -15.8674 -15.8674 -15.3755 -15.3750 -14.7139 -14.7124 -14.5255 -14.5234 -14.0683 -14.0665 -13.9683 -13.9651 -13.8393 -13.8345 -13.7703 -13.7679 -4.8762 -4.8756 -4.3625 -4.3617 -3.0773 -3.0753 -2.3388 -2.3369 -2.1506 -2.1458 -1.9679 -1.9643 -1.6974 -1.6945 -1.3870 -1.3859 -0.0736 -0.0716 0.0227 0.0239 0.3542 0.3556 0.6537 0.6563 0.8862 0.8887 1.1611 1.1623 1.4036 1.4076 1.7834 1.7857 1.8420 1.8467 2.1329 2.1387 2.4311 2.4346 2.5203 2.5244 2.7455 2.7475 2.9752 2.9771 3.0899 3.0928 3.2926 3.2987 10.5304 10.5311 11.6293 11.6311 12.3722 12.3786 12.6356 12.6377 13.1050 13.1085 13.4028 13.4052 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 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 = 0.2000 0.0380-0.4182 ( 5190 PWs) bands (ev): -15.7874 -15.7873 -15.4766 -15.4764 -14.8300 -14.8290 -14.3956 -14.3939 -14.0434 -14.0412 -13.9573 -13.9559 -13.8686 -13.8671 -13.7586 -13.7568 -4.9496 -4.9494 -4.3370 -4.3364 -3.0243 -3.0233 -2.4329 -2.4315 -2.1707 -2.1671 -1.9503 -1.9476 -1.6549 -1.6521 -1.3510 -1.3502 -0.1931 -0.1911 0.2143 0.2202 0.3774 0.3843 0.7051 0.7084 0.9170 0.9205 1.1552 1.1563 1.3732 1.3769 1.7525 1.7568 1.9053 1.9089 2.1332 2.1356 2.3806 2.3841 2.5326 2.5389 2.6491 2.6524 2.8810 2.8855 3.0528 3.0566 3.3350 3.3387 10.7835 10.7843 11.4617 11.4634 12.3975 12.4008 12.6475 12.6540 13.0768 13.0794 13.4278 13.4320 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 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 = 0.2000 0.0380-0.2232 ( 5185 PWs) bands (ev): -16.0637 -16.0636 -15.1704 -15.1699 -14.8841 -14.8831 -14.1933 -14.1901 -14.0569 -14.0551 -14.0174 -14.0139 -13.8748 -13.8713 -13.7879 -13.7863 -5.4258 -5.4256 -4.1187 -4.1179 -3.5149 -3.5135 -2.2489 -2.2454 -2.0970 -2.0929 -1.9363 -1.9354 -1.3920 -1.3900 -1.1005 -1.1000 -0.5634 -0.5621 0.1171 0.1246 0.4449 0.4560 0.8652 0.8686 1.0258 1.0309 1.3324 1.3343 1.3996 1.4019 1.7590 1.7653 1.8677 1.8711 2.2088 2.2119 2.3669 2.3716 2.4861 2.4882 2.6763 2.6820 2.9707 2.9776 3.0976 3.1025 3.5401 3.5424 9.9434 9.9439 12.0683 12.0728 12.3754 12.3830 12.5455 12.5539 12.7604 12.7635 13.0226 13.0262 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 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 = 0.2000 0.2415-0.0566 ( 5186 PWs) bands (ev): -16.0574 -16.0574 -15.2760 -15.2756 -14.7725 -14.7720 -14.1301 -14.1295 -14.0879 -14.0844 -14.0575 -14.0524 -13.9056 -13.9044 -13.7411 -13.7402 -5.5204 -5.5203 -3.9521 -3.9491 -3.8672 -3.8647 -2.3471 -2.3411 -2.0320 -2.0263 -1.7896 -1.7886 -1.3438 -1.3436 -0.9156 -0.9151 -0.6646 -0.6638 0.1952 0.2019 0.5091 0.5178 0.8545 0.8620 1.0756 1.0772 1.3208 1.3291 1.3823 1.3907 1.4728 1.4799 1.9187 1.9224 2.1098 2.1200 2.3523 2.3570 2.6333 2.6377 2.7126 2.7158 3.0479 3.0507 3.1999 3.2020 3.6471 3.6492 10.0023 10.0025 11.7738 11.7743 12.0632 12.0675 12.3817 12.3849 12.7622 12.7629 13.0402 13.0416 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 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 = 0.2000 0.2415 0.1384 ( 5187 PWs) bands (ev): -16.0084 -16.0083 -15.1538 -15.1526 -14.8859 -14.8854 -14.3396 -14.3377 -14.0913 -14.0883 -14.0254 -14.0238 -13.8224 -13.8197 -13.7552 -13.7549 -5.2567 -5.2563 -3.9322 -3.9302 -3.7872 -3.7854 -2.3301 -2.3249 -2.0214 -2.0163 -1.8391 -1.8373 -1.5589 -1.5572 -1.0329 -1.0321 -0.4746 -0.4740 0.2395 0.2402 0.3884 0.3900 0.7439 0.7473 1.1131 1.1162 1.1803 1.1821 1.3239 1.3261 1.5421 1.5470 1.8149 1.8229 2.1530 2.1555 2.2970 2.3019 2.6003 2.6069 2.7498 2.7528 3.0865 3.0926 3.2357 3.2428 3.5363 3.5381 10.1554 10.1558 11.8949 11.8974 12.1341 12.1397 12.5136 12.5177 12.9307 12.9343 13.1885 13.1966 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 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 = 0.2000 0.2415 0.3333 ( 5173 PWs) bands (ev): -15.7905 -15.7904 -15.2588 -15.2582 -14.9014 -14.8998 -14.6622 -14.6597 -14.0504 -14.0486 -13.9837 -13.9819 -13.7692 -13.7670 -13.7372 -13.7358 -4.7243 -4.7236 -4.2185 -4.2177 -3.3208 -3.3189 -2.4488 -2.4467 -2.1071 -2.1031 -1.9908 -1.9901 -1.6750 -1.6723 -1.3216 -1.3206 -0.0712 -0.0669 0.2562 0.2616 0.3526 0.3578 0.5163 0.5192 1.0202 1.0249 1.1470 1.1492 1.2406 1.2428 1.7544 1.7577 1.8119 1.8196 1.9089 1.9173 2.2170 2.2234 2.4943 2.5007 2.8375 2.8404 3.0532 3.0616 3.2476 3.2555 3.3338 3.3427 10.7625 10.7634 11.9016 11.9037 12.3634 12.3706 12.5925 12.5946 13.0646 13.0691 13.1780 13.1835 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 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 = 0.2000 0.2415-0.4465 ( 5179 PWs) bands (ev): -15.6492 -15.6489 -15.4347 -15.4341 -15.0243 -15.0234 -14.5177 -14.5175 -14.0594 -14.0584 -13.9668 -13.9650 -13.7810 -13.7795 -13.7093 -13.7071 -4.8242 -4.8238 -4.1778 -4.1776 -3.1149 -3.1127 -2.7564 -2.7544 -2.0906 -2.0898 -1.9252 -1.9229 -1.6430 -1.6403 -1.2772 -1.2760 -0.0947 -0.0929 0.1590 0.1602 0.3594 0.3610 0.7700 0.7727 0.9692 0.9743 1.0688 1.0728 1.3179 1.3230 1.7280 1.7428 1.7953 1.8025 1.9677 1.9734 2.3077 2.3150 2.4923 2.4986 2.7446 2.7457 2.9180 2.9236 3.1581 3.1617 3.4189 3.4238 11.2220 11.2231 11.5218 11.5239 12.4107 12.4123 12.6307 12.6335 13.0400 13.0463 13.4428 13.4456 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 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 = 0.2000 0.2415-0.2515 ( 5168 PWs) bands (ev): -15.9286 -15.9285 -15.2391 -15.2385 -15.0322 -15.0310 -14.2185 -14.2169 -14.0964 -14.0952 -13.9778 -13.9753 -13.8571 -13.8537 -13.7169 -13.7154 -5.3478 -5.3474 -3.9351 -3.9341 -3.6593 -3.6584 -2.5161 -2.5133 -2.0438 -2.0414 -1.8187 -1.8180 -1.4694 -1.4671 -0.9767 -0.9765 -0.4973 -0.4963 0.0744 0.0779 0.6072 0.6120 0.7765 0.7810 1.1399 1.1483 1.1793 1.1819 1.4344 1.4384 1.6357 1.6484 1.8430 1.8449 2.0883 2.0891 2.2211 2.2257 2.6070 2.6139 2.6450 2.6516 2.9735 2.9818 3.1666 3.1708 3.5556 3.5593 10.4516 10.4520 11.9156 11.9190 12.3467 12.3501 12.5148 12.5249 12.6926 12.6939 13.0777 13.0830 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 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 = 0.2000 0.4451-0.0849 ( 5169 PWs) bands (ev): -15.8520 -15.8519 -15.5338 -15.5334 -14.6631 -14.6628 -14.1627 -14.1591 -14.1104 -14.1077 -14.0647 -14.0631 -13.9608 -13.9598 -13.7304 -13.7290 -5.2549 -5.2548 -4.3017 -4.3014 -3.6405 -3.6403 -2.4363 -2.4333 -1.9274 -1.9244 -1.6612 -1.6603 -1.4110 -1.4102 -0.8900 -0.8890 -0.6497 -0.6490 0.0764 0.0787 0.4862 0.4931 0.8211 0.8245 1.0592 1.0641 1.1314 1.1406 1.3991 1.4064 1.7069 1.7134 1.8369 1.8395 2.1230 2.1257 2.3867 2.3909 2.6142 2.6171 2.6538 2.6595 3.0506 3.0547 3.2269 3.2293 3.4880 3.4902 10.8377 10.8378 11.5698 11.5699 11.8196 11.8208 12.4534 12.4582 12.7389 12.7430 12.9734 12.9775 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 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 = 0.2000 0.4451 0.1101 ( 5181 PWs) bands (ev): -15.7974 -15.7972 -15.4418 -15.4411 -14.7575 -14.7570 -14.4493 -14.4480 -14.0516 -14.0497 -14.0143 -14.0123 -13.8791 -13.8763 -13.7359 -13.7348 -5.0185 -5.0180 -4.1867 -4.1857 -3.6414 -3.6409 -2.4631 -2.4609 -1.9520 -1.9489 -1.7475 -1.7461 -1.5011 -1.5007 -1.0392 -1.0379 -0.4372 -0.4368 0.1538 0.1546 0.5138 0.5218 0.7190 0.7233 0.9328 0.9387 1.1671 1.1718 1.4158 1.4215 1.5518 1.5567 1.8986 1.9021 2.0400 2.0434 2.3355 2.3387 2.4565 2.4616 2.7097 2.7141 2.9782 2.9835 3.2945 3.3004 3.4271 3.4287 10.9669 10.9673 11.7878 11.7911 12.0109 12.0168 12.5055 12.5097 12.8514 12.8537 13.0779 13.0823 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 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 = 0.2000 0.4451 0.3050 ( 5183 PWs) bands (ev): -15.6090 -15.6088 -15.2254 -15.2245 -15.0817 -15.0812 -14.7543 -14.7526 -14.0467 -14.0444 -13.9632 -13.9623 -13.7975 -13.7957 -13.7225 -13.7219 -4.5282 -4.5276 -3.9791 -3.9781 -3.5779 -3.5767 -2.7112 -2.7099 -2.0044 -2.0033 -1.9003 -1.8985 -1.5693 -1.5690 -1.3177 -1.3161 -0.0842 -0.0805 0.1988 0.2024 0.3545 0.3628 0.6595 0.6645 0.9264 0.9305 1.1213 1.1248 1.3828 1.3886 1.5225 1.5262 1.7763 1.7808 1.9259 1.9293 2.1330 2.1355 2.4271 2.4326 2.8445 2.8482 3.0150 3.0219 3.2260 3.2281 3.3654 3.3679 11.3386 11.3394 12.1342 12.1362 12.3873 12.3906 12.6022 12.6083 12.8360 12.8391 13.2957 13.2991 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 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 = 0.2000 0.4451-0.4748 ( 5175 PWs) bands (ev): -15.5352 -15.5349 -15.2935 -15.2930 -15.1365 -15.1358 -14.7192 -14.7183 -14.0644 -14.0641 -13.9615 -13.9611 -13.7649 -13.7625 -13.7218 -13.7199 -4.5614 -4.5607 -3.9407 -3.9399 -3.4693 -3.4685 -2.8541 -2.8529 -2.0566 -2.0544 -1.8249 -1.8222 -1.5433 -1.5408 -1.3344 -1.3334 -0.0343 -0.0311 0.0892 0.0919 0.2806 0.2841 0.5571 0.5592 0.9487 0.9529 1.2323 1.2361 1.3780 1.3819 1.6129 1.6200 1.7781 1.7843 1.9853 1.9878 2.1010 2.1030 2.4361 2.4409 2.8788 2.8800 3.0226 3.0257 3.1701 3.1718 3.3782 3.3810 11.5401 11.5411 12.0510 12.0522 12.4568 12.4597 12.5444 12.5465 12.7795 12.7875 13.2980 13.3042 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 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 = 0.2000 0.4451-0.2798 ( 5149 PWs) bands (ev): -15.7537 -15.7535 -15.4523 -15.4519 -14.8832 -14.8827 -14.3774 -14.3764 -14.0964 -14.0954 -13.9839 -13.9828 -13.8517 -13.8482 -13.7234 -13.7218 -5.0535 -5.0529 -4.0977 -4.0970 -3.5991 -3.5985 -2.6144 -2.6122 -1.9088 -1.9065 -1.7612 -1.7599 -1.4733 -1.4709 -1.0224 -1.0217 -0.4559 -0.4554 -0.0488 -0.0470 0.4252 0.4310 0.7275 0.7313 1.0830 1.0868 1.2190 1.2202 1.3907 1.3948 1.6797 1.6838 1.8046 1.8116 2.1090 2.1116 2.2850 2.2907 2.5185 2.5222 2.7355 2.7404 3.0994 3.1050 3.1843 3.1865 3.4117 3.4164 11.1589 11.1592 11.8351 11.8386 12.1089 12.1145 12.4818 12.4854 12.6843 12.6899 12.9901 12.9948 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 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 = 0.2000-0.3692 0.0283 ( 5176 PWs) bands (ev): -15.9678 -15.9677 -15.3970 -15.3968 -14.4947 -14.4942 -14.2814 -14.2800 -14.1539 -14.1530 -14.0613 -14.0591 -13.9625 -13.9612 -13.7716 -13.7705 -5.0927 -5.0926 -4.5827 -4.5823 -3.4362 -3.4360 -2.4471 -2.4464 -1.7979 -1.7965 -1.7419 -1.7411 -1.3890 -1.3882 -0.9709 -0.9698 -0.7169 -0.7160 -0.0818 -0.0798 0.4721 0.4733 0.8464 0.8504 1.0567 1.0613 1.2236 1.2297 1.3993 1.4035 1.7028 1.7054 1.7783 1.7821 2.2203 2.2239 2.3915 2.3979 2.7627 2.7664 2.8312 2.8376 2.9821 2.9870 3.1399 3.1438 3.3801 3.3814 10.5465 10.5467 11.7196 11.7202 12.0520 12.0530 12.5369 12.5392 12.7526 12.7558 12.9703 12.9743 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 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 = 0.2000-0.3692 0.2232 ( 5174 PWs) bands (ev): -15.8569 -15.8568 -15.3895 -15.3890 -14.6948 -14.6934 -14.4463 -14.4447 -14.0336 -14.0329 -13.9950 -13.9924 -13.9313 -13.9293 -13.7857 -13.7834 -4.9499 -4.9492 -4.4068 -4.4052 -3.4391 -3.4384 -2.4634 -2.4627 -1.9119 -1.9103 -1.7853 -1.7836 -1.4058 -1.4049 -1.1424 -1.1402 -0.5074 -0.5065 0.0729 0.0763 0.4540 0.4577 0.7351 0.7412 1.0021 1.0065 1.0982 1.1044 1.5122 1.5175 1.6794 1.6825 1.8845 1.8896 2.1931 2.2020 2.2672 2.2699 2.5247 2.5304 2.7397 2.7463 2.9194 2.9233 3.2061 3.2076 3.3149 3.3185 10.8903 10.8906 11.8894 11.8911 12.2305 12.2352 12.4537 12.4597 12.7793 12.7837 13.1377 13.1397 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 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 = 0.2000-0.3692 0.4182 ( 5168 PWs) bands (ev): -15.6041 -15.6039 -15.3732 -15.3726 -14.9756 -14.9748 -14.6464 -14.6453 -14.0144 -14.0122 -13.9443 -13.9433 -13.8746 -13.8733 -13.7707 -13.7696 -4.5750 -4.5741 -4.1257 -4.1241 -3.3510 -3.3500 -2.7239 -2.7229 -2.0033 -2.0006 -1.8084 -1.8058 -1.5271 -1.5260 -1.4225 -1.4198 -0.1501 -0.1473 0.2060 0.2112 0.3709 0.3756 0.5482 0.5522 0.8834 0.8868 1.1114 1.1146 1.5016 1.5072 1.6150 1.6183 1.9073 1.9097 2.0316 2.0352 2.2303 2.2345 2.3985 2.4023 2.6179 2.6254 2.9942 2.9981 3.1163 3.1211 3.3181 3.3207 11.4207 11.4216 11.9367 11.9386 12.4787 12.4838 12.5524 12.5541 12.9942 12.9983 13.2920 13.2999 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 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 = 0.2000-0.3692-0.3616 ( 5179 PWs) bands (ev): -15.6736 -15.6734 -15.2636 -15.2632 -14.9225 -14.9220 -14.7413 -14.7405 -14.0613 -14.0599 -13.9393 -13.9371 -13.8340 -13.8322 -13.7712 -13.7695 -4.5095 -4.5089 -4.1456 -4.1449 -3.3386 -3.3374 -2.7609 -2.7599 -2.0195 -2.0165 -1.7594 -1.7559 -1.5101 -1.5087 -1.4847 -1.4832 -0.0749 -0.0703 0.0263 0.0305 0.3512 0.3531 0.5508 0.5526 0.8165 0.8186 1.1751 1.1780 1.4504 1.4559 1.6770 1.6797 1.8087 1.8096 2.0459 2.0503 2.3179 2.3255 2.4230 2.4285 2.8191 2.8244 2.9796 2.9854 3.0809 3.0865 3.2921 3.2930 11.2784 11.2801 12.0195 12.0222 12.4604 12.4653 12.7147 12.7211 12.9152 12.9218 13.2222 13.2285 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 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 = 0.2000-0.3692-0.1667 ( 5177 PWs) bands (ev): -15.8986 -15.8986 -15.3022 -15.3017 -14.6760 -14.6751 -14.5054 -14.5039 -14.1045 -14.1027 -13.9924 -13.9896 -13.8854 -13.8826 -13.7738 -13.7735 -4.8683 -4.8676 -4.4403 -4.4394 -3.3985 -3.3976 -2.5294 -2.5281 -1.8890 -1.8859 -1.7611 -1.7588 -1.4373 -1.4355 -1.1541 -1.1527 -0.5206 -0.5190 -0.0672 -0.0662 0.3856 0.3890 0.7200 0.7232 0.9653 0.9674 1.2260 1.2276 1.4346 1.4388 1.7095 1.7144 1.7799 1.7823 2.1462 2.1487 2.4041 2.4085 2.6444 2.6470 2.8949 2.8973 3.0677 3.0725 3.1502 3.1528 3.2168 3.2194 10.7544 10.7554 11.9930 11.9956 12.2408 12.2461 12.4265 12.4302 12.9706 12.9754 13.0215 13.0222 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 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 = 0.2000-0.1656-0.0000 ( 5179 PWs) bands (ev): -16.1444 -16.1444 -15.1796 -15.1795 -14.4759 -14.4747 -14.3007 -14.3006 -14.1656 -14.1656 -14.0431 -14.0410 -13.9428 -13.9426 -13.7948 -13.7937 -5.3890 -5.3888 -4.3734 -4.3729 -3.4540 -3.4539 -2.3812 -2.3809 -1.9006 -1.9004 -1.7720 -1.7709 -1.2701 -1.2699 -1.1027 -1.1026 -0.7402 -0.7391 -0.1733 -0.1726 0.5970 0.5976 0.8078 0.8097 1.1461 1.1483 1.3128 1.3141 1.3841 1.3844 1.6282 1.6311 1.8221 1.8247 2.3480 2.3532 2.4328 2.4390 2.6849 2.6851 2.8679 2.8731 2.9806 2.9846 3.1219 3.1231 3.5191 3.5200 9.7396 9.7397 12.0116 12.0118 12.3745 12.3775 12.3962 12.3991 12.5892 12.5926 13.1804 13.1815 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 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 = 0.2000-0.1656 0.1949 ( 5179 PWs) bands (ev): -16.0508 -16.0507 -15.1849 -15.1842 -14.6957 -14.6946 -14.3488 -14.3472 -14.0978 -14.0950 -13.9959 -13.9924 -13.9040 -13.9012 -13.8155 -13.8131 -5.2085 -5.2084 -4.2862 -4.2851 -3.4049 -3.4036 -2.3510 -2.3504 -2.0082 -2.0048 -1.8134 -1.8099 -1.3332 -1.3319 -1.2523 -1.2509 -0.5619 -0.5599 -0.0840 -0.0825 0.4881 0.4919 0.8426 0.8467 0.9722 0.9763 1.1794 1.1809 1.5121 1.5157 1.6362 1.6388 1.8942 1.8965 2.2774 2.2837 2.4238 2.4263 2.6579 2.6593 2.7938 2.7965 2.9481 2.9529 3.0459 3.0493 3.3908 3.3917 10.0846 10.0850 12.0218 12.0240 12.3830 12.3861 12.4935 12.4994 12.8691 12.8713 13.2694 13.2762 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 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 = 0.2000-0.1656 0.3899 ( 5173 PWs) bands (ev): -15.7922 -15.7921 -15.4065 -15.4062 -14.7414 -14.7400 -14.5428 -14.5412 -14.0178 -14.0164 -13.9425 -13.9405 -13.9058 -13.9021 -13.8099 -13.8078 -4.7828 -4.7824 -4.3307 -4.3297 -3.0810 -3.0791 -2.5545 -2.5539 -2.0343 -2.0297 -1.8434 -1.8393 -1.6144 -1.6117 -1.4635 -1.4621 -0.1714 -0.1677 0.0547 0.0575 0.4077 0.4126 0.6773 0.6811 0.9289 0.9343 1.0197 1.0229 1.4268 1.4308 1.7725 1.7756 1.9676 1.9694 2.1069 2.1108 2.4052 2.4079 2.5224 2.5275 2.7453 2.7511 2.8063 2.8120 3.0800 3.0817 3.2117 3.2130 10.8533 10.8535 11.6160 11.6181 12.5078 12.5105 12.5602 12.5652 13.2102 13.2138 13.4661 13.4671 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 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 = 0.2000-0.1656-0.3899 ( 5173 PWs) bands (ev): -15.7922 -15.7921 -15.4065 -15.4062 -14.7414 -14.7400 -14.5428 -14.5412 -14.0178 -14.0164 -13.9425 -13.9405 -13.9058 -13.9021 -13.8099 -13.8078 -4.7828 -4.7824 -4.3307 -4.3297 -3.0810 -3.0791 -2.5545 -2.5539 -2.0343 -2.0297 -1.8434 -1.8393 -1.6144 -1.6117 -1.4635 -1.4621 -0.1714 -0.1677 0.0547 0.0575 0.4077 0.4126 0.6773 0.6811 0.9289 0.9343 1.0197 1.0229 1.4268 1.4308 1.7725 1.7756 1.9676 1.9694 2.1069 2.1108 2.4052 2.4079 2.5224 2.5275 2.7453 2.7511 2.8063 2.8120 3.0800 3.0817 3.2117 3.2130 10.8533 10.8535 11.6160 11.6181 12.5078 12.5105 12.5602 12.5652 13.2102 13.2138 13.4661 13.4671 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 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 = 0.2000-0.1656-0.1949 ( 5179 PWs) bands (ev): -16.0508 -16.0507 -15.1849 -15.1842 -14.6957 -14.6946 -14.3488 -14.3472 -14.0978 -14.0950 -13.9959 -13.9924 -13.9040 -13.9012 -13.8155 -13.8131 -5.2085 -5.2084 -4.2862 -4.2851 -3.4049 -3.4036 -2.3510 -2.3504 -2.0082 -2.0048 -1.8134 -1.8099 -1.3332 -1.3319 -1.2523 -1.2509 -0.5619 -0.5599 -0.0840 -0.0825 0.4881 0.4919 0.8426 0.8467 0.9722 0.9763 1.1794 1.1809 1.5121 1.5157 1.6362 1.6388 1.8942 1.8965 2.2774 2.2837 2.4238 2.4263 2.6579 2.6593 2.7938 2.7965 2.9481 2.9529 3.0459 3.0493 3.3908 3.3917 10.0846 10.0850 12.0218 12.0240 12.3830 12.3861 12.4935 12.4994 12.8691 12.8713 13.2694 13.2763 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 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 = 0.4000 0.0759-0.0566 ( 5177 PWs) bands (ev): -15.9586 -15.9585 -15.4783 -15.4782 -14.5548 -14.5541 -14.2138 -14.2126 -14.1167 -14.1155 -14.0525 -14.0502 -13.9230 -13.9216 -13.7496 -13.7492 -5.2951 -5.2951 -4.4244 -4.4242 -3.6467 -3.6466 -2.2260 -2.2242 -1.9954 -1.9931 -1.8043 -1.8034 -1.2913 -1.2910 -1.0298 -1.0296 -0.6393 -0.6391 0.2323 0.2378 0.5538 0.5615 0.7923 0.7937 1.1163 1.1180 1.2016 1.2083 1.4319 1.4346 1.5494 1.5570 1.6395 1.6472 2.1565 2.1613 2.4920 2.4959 2.6334 2.6367 2.8447 2.8471 3.0320 3.0364 3.1581 3.1623 3.4535 3.4553 10.4428 10.4434 11.6453 11.6466 12.0419 12.0431 12.4738 12.4775 12.6276 12.6306 13.0915 13.0948 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 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 = 0.4000 0.0759 0.1384 ( 5179 PWs) bands (ev): -15.9080 -15.9079 -15.3673 -15.3667 -14.7214 -14.7206 -14.4185 -14.4166 -14.0955 -14.0934 -13.9968 -13.9953 -13.8395 -13.8367 -13.7510 -13.7505 -5.0644 -5.0638 -4.3157 -4.3147 -3.5934 -3.5928 -2.2189 -2.2164 -2.0509 -2.0485 -1.9147 -1.9122 -1.3873 -1.3863 -1.1478 -1.1462 -0.4469 -0.4463 0.2256 0.2288 0.4045 0.4089 0.7138 0.7180 1.0478 1.0535 1.2165 1.2197 1.3352 1.3381 1.5211 1.5276 1.7517 1.7566 2.1194 2.1237 2.4241 2.4289 2.5424 2.5466 2.8250 2.8290 3.0839 3.0909 3.2500 3.2554 3.3785 3.3807 10.5796 10.5805 11.8926 11.8961 12.2226 12.2289 12.4451 12.4495 12.7661 12.7744 13.1425 13.1458 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 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 = 0.4000 0.0759 0.3333 ( 5167 PWs) bands (ev): -15.7107 -15.7105 -15.2565 -15.2560 -15.0015 -15.0010 -14.6803 -14.6792 -14.0711 -14.0701 -13.9422 -13.9411 -13.7703 -13.7681 -13.7347 -13.7336 -4.6754 -4.6747 -4.1318 -4.1310 -3.4431 -3.4420 -2.3800 -2.3786 -2.2488 -2.2475 -1.9004 -1.8977 -1.5291 -1.5281 -1.4029 -1.4009 -0.0302 -0.0265 0.2074 0.2123 0.3949 0.3993 0.5957 0.5988 0.8296 0.8327 1.1182 1.1216 1.3398 1.3431 1.5771 1.5816 1.7017 1.7042 2.0433 2.0470 2.1726 2.1753 2.5413 2.5438 2.8301 2.8323 3.1119 3.1153 3.1993 3.2016 3.3762 3.3788 11.0369 11.0380 12.0273 12.0294 12.4176 12.4227 12.6115 12.6167 12.7652 12.7697 13.0929 13.0976 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 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 = 0.4000 0.0759-0.4465 ( 5178 PWs) bands (ev): -15.6157 -15.6153 -15.3904 -15.3901 -15.0510 -15.0502 -14.5948 -14.5939 -14.0634 -14.0620 -13.9411 -13.9398 -13.7875 -13.7859 -13.7188 -13.7173 -4.7344 -4.7338 -4.1096 -4.1086 -3.4099 -3.4096 -2.4440 -2.4428 -2.2304 -2.2291 -1.8967 -1.8944 -1.5119 -1.5099 -1.3785 -1.3777 -0.0685 -0.0667 0.2640 0.2650 0.3693 0.3704 0.6647 0.6688 0.9638 0.9679 1.0815 1.0857 1.2938 1.2971 1.5392 1.5456 1.6718 1.6757 2.0354 2.0359 2.2033 2.2045 2.5393 2.5435 2.8566 2.8627 3.0020 3.0079 3.1621 3.1640 3.3981 3.4021 11.2617 11.2626 11.9170 11.9185 12.3791 12.3836 12.4745 12.4765 12.8671 12.8738 13.1643 13.1706 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 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 = 0.4000 0.0759-0.2515 ( 5170 PWs) bands (ev): -15.8429 -15.8427 -15.4550 -15.4547 -14.8002 -14.7991 -14.3316 -14.3294 -14.0678 -14.0661 -13.9879 -13.9867 -13.8672 -13.8641 -13.7375 -13.7366 -5.1367 -5.1361 -4.2701 -4.2689 -3.5965 -3.5961 -2.2636 -2.2609 -2.0588 -2.0568 -1.9032 -1.9018 -1.3520 -1.3507 -1.1266 -1.1249 -0.4506 -0.4500 0.1976 0.2023 0.5438 0.5479 0.7482 0.7537 1.0344 1.0406 1.2689 1.2752 1.3733 1.3778 1.5476 1.5521 1.6396 1.6484 2.1119 2.1162 2.3780 2.3821 2.5340 2.5414 2.8659 2.8689 2.9795 2.9833 3.1666 3.1701 3.4034 3.4088 10.8025 10.8032 11.8205 11.8232 12.2141 12.2218 12.4511 12.4601 12.6982 12.7046 13.0955 13.0993 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 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 = 0.4000 0.2795-0.0849 ( 5169 PWs) bands (ev): -15.8520 -15.8519 -15.5338 -15.5334 -14.6631 -14.6628 -14.1627 -14.1591 -14.1104 -14.1077 -14.0647 -14.0631 -13.9608 -13.9598 -13.7304 -13.7290 -5.2549 -5.2548 -4.3017 -4.3014 -3.6405 -3.6403 -2.4363 -2.4333 -1.9274 -1.9244 -1.6612 -1.6603 -1.4110 -1.4102 -0.8900 -0.8890 -0.6497 -0.6490 0.0764 0.0787 0.4862 0.4931 0.8211 0.8245 1.0592 1.0641 1.1314 1.1406 1.3991 1.4064 1.7069 1.7134 1.8369 1.8395 2.1230 2.1257 2.3867 2.3909 2.6142 2.6171 2.6538 2.6595 3.0506 3.0547 3.2269 3.2293 3.4880 3.4902 10.8377 10.8378 11.5698 11.5699 11.8196 11.8208 12.4534 12.4582 12.7389 12.7430 12.9734 12.9775 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 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 = 0.4000 0.2795 0.1101 ( 5181 PWs) bands (ev): -15.7974 -15.7972 -15.4418 -15.4411 -14.7575 -14.7570 -14.4493 -14.4480 -14.0516 -14.0497 -14.0143 -14.0123 -13.8791 -13.8763 -13.7359 -13.7348 -5.0185 -5.0180 -4.1867 -4.1857 -3.6414 -3.6409 -2.4631 -2.4609 -1.9520 -1.9489 -1.7475 -1.7461 -1.5011 -1.5007 -1.0392 -1.0379 -0.4372 -0.4368 0.1538 0.1546 0.5138 0.5218 0.7190 0.7233 0.9328 0.9387 1.1671 1.1718 1.4158 1.4215 1.5518 1.5567 1.8986 1.9021 2.0400 2.0434 2.3355 2.3387 2.4565 2.4616 2.7097 2.7141 2.9782 2.9835 3.2945 3.3004 3.4271 3.4287 10.9669 10.9673 11.7878 11.7911 12.0109 12.0168 12.5055 12.5097 12.8514 12.8537 13.0779 13.0823 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 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 = 0.4000 0.2795 0.3050 ( 5183 PWs) bands (ev): -15.6090 -15.6088 -15.2254 -15.2245 -15.0817 -15.0812 -14.7543 -14.7526 -14.0467 -14.0444 -13.9632 -13.9623 -13.7975 -13.7957 -13.7225 -13.7219 -4.5282 -4.5276 -3.9791 -3.9781 -3.5779 -3.5767 -2.7112 -2.7099 -2.0044 -2.0033 -1.9003 -1.8985 -1.5693 -1.5690 -1.3177 -1.3161 -0.0842 -0.0805 0.1988 0.2024 0.3545 0.3628 0.6595 0.6645 0.9264 0.9305 1.1213 1.1248 1.3828 1.3886 1.5225 1.5262 1.7763 1.7808 1.9259 1.9293 2.1330 2.1355 2.4271 2.4326 2.8445 2.8482 3.0150 3.0219 3.2260 3.2281 3.3654 3.3679 11.3386 11.3394 12.1342 12.1362 12.3873 12.3906 12.6022 12.6083 12.8360 12.8391 13.2957 13.2991 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 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 = 0.4000 0.2795-0.4748 ( 5175 PWs) bands (ev): -15.5352 -15.5349 -15.2935 -15.2930 -15.1365 -15.1358 -14.7192 -14.7183 -14.0644 -14.0641 -13.9615 -13.9611 -13.7649 -13.7625 -13.7218 -13.7199 -4.5614 -4.5607 -3.9407 -3.9399 -3.4693 -3.4685 -2.8541 -2.8529 -2.0566 -2.0544 -1.8249 -1.8222 -1.5433 -1.5408 -1.3344 -1.3334 -0.0343 -0.0311 0.0892 0.0919 0.2806 0.2841 0.5571 0.5592 0.9487 0.9529 1.2323 1.2361 1.3780 1.3819 1.6129 1.6200 1.7781 1.7843 1.9853 1.9878 2.1010 2.1030 2.4361 2.4409 2.8788 2.8800 3.0226 3.0257 3.1701 3.1718 3.3782 3.3810 11.5401 11.5411 12.0510 12.0522 12.4568 12.4597 12.5444 12.5465 12.7795 12.7875 13.2980 13.3042 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 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 = 0.4000 0.2795-0.2798 ( 5149 PWs) bands (ev): -15.7537 -15.7535 -15.4523 -15.4519 -14.8832 -14.8827 -14.3774 -14.3764 -14.0964 -14.0954 -13.9839 -13.9828 -13.8517 -13.8482 -13.7234 -13.7218 -5.0535 -5.0529 -4.0977 -4.0970 -3.5991 -3.5985 -2.6144 -2.6122 -1.9089 -1.9065 -1.7612 -1.7599 -1.4733 -1.4709 -1.0224 -1.0217 -0.4559 -0.4554 -0.0488 -0.0470 0.4252 0.4310 0.7275 0.7313 1.0830 1.0868 1.2190 1.2202 1.3907 1.3948 1.6797 1.6838 1.8046 1.8116 2.1090 2.1116 2.2850 2.2907 2.5185 2.5222 2.7355 2.7404 3.0994 3.1050 3.1843 3.1865 3.4117 3.4164 11.1589 11.1592 11.8351 11.8386 12.1089 12.1145 12.4818 12.4854 12.6843 12.6899 12.9901 12.9948 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 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 = 0.4000 0.4831-0.1132 ( 5153 PWs) bands (ev): -15.7925 -15.7924 -15.4871 -15.4866 -14.7006 -14.7003 -14.1706 -14.1705 -14.1565 -14.1543 -14.0746 -14.0735 -14.0019 -13.9998 -13.7525 -13.7510 -5.0447 -5.0445 -4.3889 -4.3885 -3.3797 -3.3795 -2.6605 -2.6593 -1.7604 -1.7589 -1.5860 -1.5853 -1.4955 -1.4945 -0.8157 -0.8128 -0.7497 -0.7471 -0.2267 -0.2258 0.1871 0.1901 1.0074 1.0117 1.0409 1.0429 1.1593 1.1623 1.4563 1.4597 1.7696 1.7719 1.9466 1.9494 2.2026 2.2051 2.2674 2.2697 2.4701 2.4746 2.7950 2.8018 2.9500 2.9554 3.2793 3.2808 3.4413 3.4432 11.3998 11.4005 11.5748 11.5756 11.7144 11.7154 12.5251 12.5261 12.7133 12.7206 12.8989 12.9063 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 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 = 0.4000 0.4831 0.0818 ( 5171 PWs) bands (ev): -15.6860 -15.6858 -15.4582 -15.4574 -14.7578 -14.7575 -14.5290 -14.5287 -14.0441 -14.0425 -13.9777 -13.9745 -13.9614 -13.9605 -13.7695 -13.7670 -4.8220 -4.8210 -4.2275 -4.2267 -3.4297 -3.4288 -2.7309 -2.7301 -1.7895 -1.7880 -1.6911 -1.6899 -1.5304 -1.5288 -1.0312 -1.0294 -0.5108 -0.5099 -0.0617 -0.0582 0.3029 0.3099 0.6913 0.6958 1.0464 1.0471 1.1613 1.1653 1.5802 1.5814 1.7385 1.7422 1.8937 1.8965 2.1861 2.1929 2.2245 2.2254 2.5039 2.5141 2.5415 2.5463 2.8139 2.8196 3.2432 3.2478 3.4229 3.4251 11.6394 11.6411 11.7943 11.7967 11.9356 11.9395 12.5231 12.5286 12.9270 12.9320 12.9719 12.9768 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 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 = 0.4000 0.4831 0.2767 ( 5190 PWs) bands (ev): -15.4315 -15.4314 -15.2842 -15.2829 -15.0695 -15.0689 -14.8568 -14.8557 -14.0000 -13.9981 -13.9638 -13.9627 -13.8793 -13.8782 -13.7730 -13.7723 -4.2488 -4.2481 -3.8095 -3.8068 -3.6092 -3.6061 -3.1000 -3.0991 -1.8980 -1.8950 -1.7445 -1.7432 -1.6024 -1.6000 -1.3206 -1.3193 -0.1625 -0.1609 0.0866 0.0894 0.2986 0.3057 0.4232 0.4298 1.1096 1.1115 1.3012 1.3048 1.4041 1.4094 1.6804 1.6818 1.8003 1.8064 2.0527 2.0559 2.1020 2.1082 2.3373 2.3483 2.6942 2.6967 2.8087 2.8106 3.1001 3.1069 3.3707 3.3731 11.9511 11.9541 12.2438 12.2492 12.4787 12.4832 12.6144 12.6220 13.0434 13.0480 13.2374 13.2426 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 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 = 0.4000 0.4831-0.5030 ( 5198 PWs) bands (ev): -15.4645 -15.4642 -15.1487 -15.1485 -15.1277 -15.1274 -14.9094 -14.9084 -14.0402 -14.0390 -13.9785 -13.9766 -13.8185 -13.8169 -13.7707 -13.7699 -4.2325 -4.2313 -3.6870 -3.6847 -3.6183 -3.6148 -3.2236 -3.2222 -1.9326 -1.9288 -1.7103 -1.7069 -1.5226 -1.5217 -1.4050 -1.4040 -0.1521 -0.1491 0.0565 0.0585 0.1624 0.1649 0.4183 0.4197 1.2056 1.2117 1.2725 1.2771 1.4086 1.4141 1.5349 1.5371 1.8581 1.8641 2.0742 2.0762 2.1704 2.1733 2.4073 2.4124 2.7588 2.7614 2.8766 2.8815 3.0546 3.0609 3.3435 3.3474 12.0567 12.0612 12.1921 12.1975 12.5699 12.5729 12.7099 12.7179 12.9755 12.9767 13.0370 13.0438 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 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 = 0.4000 0.4831-0.3081 ( 5163 PWs) bands (ev): -15.7149 -15.7149 -15.3722 -15.3718 -14.8581 -14.8580 -14.5000 -14.4991 -14.0795 -14.0789 -14.0282 -14.0276 -13.8691 -13.8651 -13.7616 -13.7602 -4.8080 -4.8073 -4.1601 -4.1600 -3.3836 -3.3828 -2.8573 -2.8563 -1.7889 -1.7862 -1.6310 -1.6299 -1.5367 -1.5339 -1.0620 -1.0609 -0.5518 -0.5505 -0.1952 -0.1930 0.1883 0.1937 0.7262 0.7300 1.1468 1.1486 1.3127 1.3141 1.3791 1.3817 1.6931 1.6973 1.9097 1.9121 2.1186 2.1203 2.2812 2.2842 2.4880 2.4927 2.8032 2.8109 3.0248 3.0297 3.1371 3.1390 3.3628 3.3654 11.6665 11.6674 11.8478 11.8524 12.0894 12.0940 12.5824 12.5871 12.7501 12.7567 12.8085 12.8131 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 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 = 0.4000-0.3312-0.0000 ( 5168 PWs) bands (ev): -15.8831 -15.8831 -15.3768 -15.3768 -14.6155 -14.6155 -14.2377 -14.2363 -14.1847 -14.1847 -14.0674 -14.0656 -14.0064 -14.0064 -13.7710 -13.7705 -4.8086 -4.8084 -4.7051 -4.7050 -3.1862 -3.1862 -2.7140 -2.7136 -1.6760 -1.6760 -1.6653 -1.6647 -1.4863 -1.4861 -0.8459 -0.8457 -0.7945 -0.7933 -0.3261 -0.3253 0.2174 0.2176 0.9331 0.9342 1.0782 1.0787 1.3567 1.3574 1.4886 1.4899 1.5643 1.5660 1.9828 1.9844 2.1267 2.1269 2.3356 2.3445 2.6493 2.6554 2.7356 2.7358 3.0155 3.0167 3.3013 3.3025 3.3247 3.3255 11.0501 11.0503 11.6920 11.6925 11.9728 11.9734 12.5711 12.5726 12.7146 12.7161 12.9939 12.9971 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 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 = 0.4000-0.3312 0.1949 ( 5174 PWs) bands (ev): -15.7884 -15.7884 -15.3233 -15.3228 -14.6940 -14.6933 -14.5860 -14.5852 -14.0715 -14.0702 -14.0178 -14.0151 -13.9121 -13.9115 -13.7968 -13.7950 -4.6106 -4.6091 -4.5112 -4.5102 -3.2152 -3.2141 -2.8105 -2.8099 -1.7942 -1.7929 -1.6439 -1.6416 -1.5281 -1.5266 -1.1151 -1.1137 -0.5584 -0.5565 -0.1565 -0.1538 0.2406 0.2445 0.6851 0.6894 1.0793 1.0851 1.3325 1.3349 1.4999 1.5012 1.6224 1.6260 1.9314 1.9338 2.1062 2.1086 2.3166 2.3231 2.5967 2.6010 2.7501 2.7549 2.9128 2.9157 3.1171 3.1185 3.3224 3.3241 11.3362 11.3373 12.0230 12.0259 12.1645 12.1690 12.4722 12.4779 12.8709 12.8743 13.0092 13.0138 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 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 = 0.4000-0.3312 0.3899 ( 5186 PWs) bands (ev): -15.5287 -15.5285 -15.2373 -15.2367 -14.9653 -14.9645 -14.8699 -14.8691 -14.0050 -14.0042 -13.9434 -13.9417 -13.8900 -13.8878 -13.8236 -13.8204 -4.1847 -4.1829 -4.0584 -4.0563 -3.3376 -3.3358 -3.1377 -3.1360 -1.9100 -1.9096 -1.6622 -1.6607 -1.5791 -1.5786 -1.4395 -1.4385 -0.1758 -0.1728 0.0527 0.0574 0.2574 0.2610 0.4048 0.4079 1.0879 1.0913 1.1783 1.1803 1.5790 1.5829 1.6868 1.6900 1.8450 1.8487 2.0006 2.0054 2.2552 2.2570 2.5073 2.5090 2.6418 2.6454 2.7668 2.7707 2.9907 2.9931 3.3188 3.3211 11.8583 11.8604 12.2314 12.2360 12.5923 12.5951 12.6755 12.6781 13.0412 13.0471 13.1971 13.2013 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 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 = 0.4000-0.3312-0.3899 ( 5186 PWs) bands (ev): -15.5287 -15.5285 -15.2373 -15.2367 -14.9653 -14.9645 -14.8699 -14.8691 -14.0050 -14.0042 -13.9434 -13.9417 -13.8900 -13.8878 -13.8236 -13.8204 -4.1847 -4.1829 -4.0584 -4.0563 -3.3376 -3.3358 -3.1377 -3.1360 -1.9100 -1.9096 -1.6622 -1.6607 -1.5791 -1.5786 -1.4395 -1.4385 -0.1758 -0.1728 0.0527 0.0574 0.2574 0.2610 0.4048 0.4079 1.0879 1.0913 1.1783 1.1803 1.5790 1.5829 1.6868 1.6900 1.8450 1.8487 2.0006 2.0054 2.2552 2.2570 2.5073 2.5090 2.6418 2.6454 2.7668 2.7707 2.9907 2.9931 3.3188 3.3211 11.8583 11.8604 12.2314 12.2360 12.5923 12.5951 12.6755 12.6781 13.0412 13.0471 13.1971 13.2013 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 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 = 0.4000-0.3312-0.1949 ( 5174 PWs) bands (ev): -15.7884 -15.7884 -15.3233 -15.3228 -14.6940 -14.6933 -14.5860 -14.5852 -14.0715 -14.0702 -14.0178 -14.0151 -13.9121 -13.9115 -13.7968 -13.7950 -4.6106 -4.6091 -4.5112 -4.5102 -3.2152 -3.2141 -2.8105 -2.8099 -1.7942 -1.7929 -1.6439 -1.6416 -1.5281 -1.5266 -1.1151 -1.1137 -0.5584 -0.5565 -0.1565 -0.1538 0.2406 0.2445 0.6851 0.6894 1.0793 1.0851 1.3325 1.3349 1.4999 1.5012 1.6224 1.6260 1.9314 1.9338 2.1062 2.1086 2.3166 2.3231 2.5967 2.6010 2.7501 2.7549 2.9128 2.9157 3.1171 3.1185 3.3224 3.3241 11.3362 11.3373 12.0230 12.0259 12.1645 12.1690 12.4722 12.4779 12.8709 12.8743 13.0092 13.0138 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 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 = 0.4000-0.1276-0.0283 ( 5176 PWs) bands (ev): -15.9678 -15.9677 -15.3970 -15.3968 -14.4947 -14.4942 -14.2814 -14.2800 -14.1539 -14.1530 -14.0613 -14.0591 -13.9625 -13.9612 -13.7716 -13.7705 -5.0927 -5.0926 -4.5827 -4.5823 -3.4362 -3.4360 -2.4471 -2.4464 -1.7979 -1.7965 -1.7419 -1.7411 -1.3890 -1.3882 -0.9709 -0.9698 -0.7169 -0.7160 -0.0818 -0.0798 0.4721 0.4733 0.8464 0.8504 1.0567 1.0613 1.2236 1.2297 1.3993 1.4035 1.7028 1.7054 1.7783 1.7821 2.2203 2.2239 2.3915 2.3979 2.7627 2.7664 2.8312 2.8376 2.9821 2.9870 3.1399 3.1438 3.3801 3.3814 10.5465 10.5467 11.7196 11.7202 12.0520 12.0530 12.5369 12.5392 12.7526 12.7558 12.9704 12.9744 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 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 = 0.4000-0.1276 0.1667 ( 5177 PWs) bands (ev): -15.8986 -15.8986 -15.3022 -15.3017 -14.6760 -14.6751 -14.5054 -14.5039 -14.1045 -14.1027 -13.9924 -13.9896 -13.8854 -13.8826 -13.7738 -13.7735 -4.8683 -4.8676 -4.4403 -4.4394 -3.3985 -3.3976 -2.5294 -2.5281 -1.8890 -1.8859 -1.7611 -1.7588 -1.4373 -1.4355 -1.1541 -1.1527 -0.5206 -0.5190 -0.0672 -0.0662 0.3856 0.3890 0.7200 0.7232 0.9653 0.9674 1.2260 1.2276 1.4346 1.4388 1.7095 1.7144 1.7799 1.7823 2.1462 2.1487 2.4041 2.4085 2.6444 2.6470 2.8949 2.8973 3.0677 3.0725 3.1502 3.1528 3.2168 3.2194 10.7544 10.7554 11.9930 11.9956 12.2408 12.2461 12.4265 12.4302 12.9706 12.9754 13.0215 13.0222 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 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 = 0.4000-0.1276 0.3616 ( 5179 PWs) bands (ev): -15.6736 -15.6734 -15.2636 -15.2632 -14.9225 -14.9220 -14.7413 -14.7405 -14.0613 -14.0599 -13.9393 -13.9371 -13.8340 -13.8322 -13.7712 -13.7695 -4.5095 -4.5089 -4.1456 -4.1449 -3.3386 -3.3374 -2.7609 -2.7599 -2.0195 -2.0165 -1.7594 -1.7559 -1.5101 -1.5087 -1.4847 -1.4832 -0.0749 -0.0703 0.0263 0.0305 0.3512 0.3531 0.5508 0.5526 0.8165 0.8186 1.1751 1.1780 1.4504 1.4559 1.6770 1.6797 1.8087 1.8096 2.0459 2.0503 2.3179 2.3255 2.4230 2.4285 2.8191 2.8244 2.9796 2.9854 3.0809 3.0865 3.2921 3.2930 11.2784 11.2801 12.0195 12.0222 12.4604 12.4653 12.7147 12.7211 12.9152 12.9218 13.2222 13.2285 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 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 = 0.4000-0.1276-0.4182 ( 5168 PWs) bands (ev): -15.6041 -15.6039 -15.3732 -15.3726 -14.9756 -14.9748 -14.6464 -14.6453 -14.0144 -14.0122 -13.9443 -13.9433 -13.8746 -13.8733 -13.7707 -13.7696 -4.5750 -4.5741 -4.1257 -4.1241 -3.3510 -3.3500 -2.7239 -2.7229 -2.0033 -2.0006 -1.8084 -1.8058 -1.5271 -1.5260 -1.4225 -1.4198 -0.1501 -0.1473 0.2060 0.2112 0.3709 0.3756 0.5482 0.5522 0.8834 0.8868 1.1114 1.1146 1.5016 1.5072 1.6150 1.6183 1.9073 1.9097 2.0316 2.0352 2.2303 2.2345 2.3985 2.4023 2.6179 2.6254 2.9942 2.9981 3.1163 3.1211 3.3181 3.3207 11.4207 11.4216 11.9367 11.9386 12.4787 12.4838 12.5524 12.5541 12.9942 12.9983 13.2920 13.2999 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 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 = 0.4000-0.1276-0.2232 ( 5174 PWs) bands (ev): -15.8569 -15.8568 -15.3895 -15.3890 -14.6948 -14.6934 -14.4463 -14.4447 -14.0336 -14.0329 -13.9950 -13.9924 -13.9313 -13.9293 -13.7857 -13.7834 -4.9499 -4.9492 -4.4068 -4.4052 -3.4391 -3.4384 -2.4634 -2.4627 -1.9119 -1.9103 -1.7853 -1.7836 -1.4058 -1.4049 -1.1424 -1.1402 -0.5074 -0.5065 0.0729 0.0763 0.4540 0.4577 0.7351 0.7412 1.0021 1.0065 1.0982 1.1044 1.5122 1.5175 1.6794 1.6825 1.8845 1.8896 2.1931 2.2020 2.2672 2.2699 2.5247 2.5304 2.7397 2.7463 2.9194 2.9233 3.2061 3.2076 3.3149 3.3185 10.8903 10.8906 11.8894 11.8911 12.2305 12.2352 12.4537 12.4597 12.7793 12.7837 13.1377 13.1397 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 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 6.0476 ev ! total energy = -306.13531207 Ry Harris-Foulkes estimate = -306.13531207 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -127.69514896 Ry hartree contribution = 100.59440641 Ry xc contribution = -86.09166951 Ry ewald contribution = -192.94290001 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 26 iterations Writing output data file SiO2.save init_run : 13.46s CPU 7.09s WALL ( 1 calls) electrons : 883.84s CPU 472.48s WALL ( 1 calls) Called by init_run: wfcinit : 12.28s CPU 6.41s WALL ( 1 calls) potinit : 0.28s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 750.11s CPU 401.97s WALL ( 26 calls) sum_band : 125.74s CPU 65.99s WALL ( 26 calls) v_of_rho : 0.30s CPU 0.15s WALL ( 27 calls) v_h : 0.03s CPU 0.01s WALL ( 27 calls) v_xc : 0.28s CPU 0.14s WALL ( 27 calls) newd : 7.39s CPU 4.18s WALL ( 27 calls) mix_rho : 0.26s CPU 0.13s WALL ( 26 calls) Called by c_bands: init_us_2 : 2.64s CPU 1.39s WALL ( 3339 calls) cegterg : 722.73s CPU 388.00s WALL ( 1638 calls) Called by sum_band: sum_band:bec : 28.76s CPU 14.65s WALL ( 1638 calls) addusdens : 2.31s CPU 1.54s WALL ( 26 calls) Called by *egterg: h_psi : 455.92s CPU 242.79s WALL ( 5761 calls) s_psi : 46.10s CPU 23.80s WALL ( 5761 calls) g_psi : 0.70s CPU 0.39s WALL ( 4060 calls) cdiaghg : 153.30s CPU 85.36s WALL ( 5698 calls) cegterg:over : 29.83s CPU 15.67s WALL ( 4060 calls) cegterg:upda : 19.14s CPU 10.25s WALL ( 4060 calls) cegterg:last : 7.06s CPU 4.25s WALL ( 1701 calls) cdiaghg:chol : 8.52s CPU 4.93s WALL ( 5698 calls) cdiaghg:inve : 5.60s CPU 3.04s WALL ( 5698 calls) cdiaghg:para : 9.63s CPU 5.63s WALL ( 11396 calls) Called by h_psi: h_psi:vloc : 359.44s CPU 192.77s WALL ( 5761 calls) h_psi:vnl : 95.22s CPU 49.39s WALL ( 5761 calls) add_vuspsi : 55.62s CPU 28.71s WALL ( 5761 calls) General routines calbec : 54.69s CPU 28.38s WALL ( 7399 calls) fft : 0.74s CPU 0.39s WALL ( 821 calls) ffts : 0.11s CPU 0.07s WALL ( 212 calls) fftw : 405.41s CPU 217.38s WALL ( 1580996 calls) interpolate : 0.28s CPU 0.15s WALL ( 212 calls) Parallel routines fft_scatter : 184.98s CPU 98.07s WALL ( 1582029 calls) PWSCF : 15m 3.48s CPU 8m 8.22s WALL This run was terminated on: 4:33: 3 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=