Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34: 2 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 75 43 12 3595 1558 246 Max 76 44 13 3598 1579 249 Sum 2707 1555 455 129479 56469 8927 bravais-lattice index = 14 lattice parameter (alat) = 8.6219 a.u. unit-cell volume = 1297.0784 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 5 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.621875 celldm(2)= 1.418937 celldm(3)= 1.445107 celldm(4)= -0.051186 celldm(5)= -0.021571 celldm(6)= -0.150001 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.212842 1.402883 0.000000 ) a(3) = ( -0.031172 -0.079544 1.442579 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.151718 0.029974 ) b(2) = ( 0.000000 0.712818 0.039305 ) b(3) = ( 0.000000 0.000000 0.693203 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 5 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) P 5.00 30.97380 P( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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= 52 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1733007), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.3466014), wk = 0.0104167 k( 4) = ( 0.0000000 0.1782045 0.0098263), wk = 0.0208333 k( 5) = ( 0.0000000 0.1782045 0.1831270), wk = 0.0208333 k( 6) = ( 0.0000000 0.1782045 -0.3367751), wk = 0.0208333 k( 7) = ( 0.0000000 0.1782045 -0.1634744), wk = 0.0208333 k( 8) = ( 0.0000000 -0.3564089 -0.0196525), wk = 0.0104167 k( 9) = ( 0.0000000 -0.3564089 0.1536482), wk = 0.0208333 k( 10) = ( 0.0000000 -0.3564089 -0.3662540), wk = 0.0104167 k( 11) = ( 0.1666667 0.0252863 0.0049957), wk = 0.0208333 k( 12) = ( 0.1666667 0.0252863 0.1782964), wk = 0.0208333 k( 13) = ( 0.1666667 0.0252863 -0.3416057), wk = 0.0208333 k( 14) = ( 0.1666667 0.0252863 -0.1683050), wk = 0.0208333 k( 15) = ( 0.1666667 0.2034908 0.0148220), wk = 0.0208333 k( 16) = ( 0.1666667 0.2034908 0.1881227), wk = 0.0208333 k( 17) = ( 0.1666667 0.2034908 -0.3317794), wk = 0.0208333 k( 18) = ( 0.1666667 0.2034908 -0.1584787), wk = 0.0208333 k( 19) = ( 0.1666667 -0.3311226 -0.0146568), wk = 0.0208333 k( 20) = ( 0.1666667 -0.3311226 0.1586439), wk = 0.0208333 k( 21) = ( 0.1666667 -0.3311226 -0.3612583), wk = 0.0208333 k( 22) = ( 0.1666667 -0.3311226 -0.1879576), wk = 0.0208333 k( 23) = ( 0.1666667 -0.1529182 -0.0048306), wk = 0.0208333 k( 24) = ( 0.1666667 -0.1529182 0.1684701), wk = 0.0208333 k( 25) = ( 0.1666667 -0.1529182 -0.3514320), wk = 0.0208333 k( 26) = ( 0.1666667 -0.1529182 -0.1781313), wk = 0.0208333 k( 27) = ( 0.3333333 0.0505726 0.0099914), wk = 0.0208333 k( 28) = ( 0.3333333 0.0505726 0.1832921), wk = 0.0208333 k( 29) = ( 0.3333333 0.0505726 -0.3366100), wk = 0.0208333 k( 30) = ( 0.3333333 0.0505726 -0.1633093), wk = 0.0208333 k( 31) = ( 0.3333333 0.2287771 0.0198177), wk = 0.0208333 k( 32) = ( 0.3333333 0.2287771 0.1931184), wk = 0.0208333 k( 33) = ( 0.3333333 0.2287771 -0.3267838), wk = 0.0208333 k( 34) = ( 0.3333333 0.2287771 -0.1534830), wk = 0.0208333 k( 35) = ( 0.3333333 -0.3058363 -0.0096611), wk = 0.0208333 k( 36) = ( 0.3333333 -0.3058363 0.1636396), wk = 0.0208333 k( 37) = ( 0.3333333 -0.3058363 -0.3562626), wk = 0.0208333 k( 38) = ( 0.3333333 -0.3058363 -0.1829619), wk = 0.0208333 k( 39) = ( 0.3333333 -0.1276319 0.0001651), wk = 0.0208333 k( 40) = ( 0.3333333 -0.1276319 0.1734658), wk = 0.0208333 k( 41) = ( 0.3333333 -0.1276319 -0.3464363), wk = 0.0208333 k( 42) = ( 0.3333333 -0.1276319 -0.1731356), wk = 0.0208333 k( 43) = ( -0.5000000 -0.0758589 -0.0149871), wk = 0.0104167 k( 44) = ( -0.5000000 -0.0758589 0.1583136), wk = 0.0208333 k( 45) = ( -0.5000000 -0.0758589 -0.3615885), wk = 0.0104167 k( 46) = ( -0.5000000 0.1023456 -0.0051608), wk = 0.0208333 k( 47) = ( -0.5000000 0.1023456 0.1681399), wk = 0.0208333 k( 48) = ( -0.5000000 0.1023456 -0.3517622), wk = 0.0208333 k( 49) = ( -0.5000000 0.1023456 -0.1784615), wk = 0.0208333 k( 50) = ( -0.5000000 -0.4322679 -0.0346396), wk = 0.0104167 k( 51) = ( -0.5000000 -0.4322679 0.1386611), wk = 0.0208333 k( 52) = ( -0.5000000 -0.4322679 -0.3812410), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0208333 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 11) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0208333 k( 13) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0208333 k( 14) = ( 0.1666667 0.0000000 -0.2500000), wk = 0.0208333 k( 15) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0208333 k( 16) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0208333 k( 17) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0208333 k( 18) = ( 0.1666667 0.2500000 -0.2500000), wk = 0.0208333 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0208333 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0208333 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0208333 k( 22) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0208333 k( 23) = ( 0.1666667 -0.2500000 -0.0000000), wk = 0.0208333 k( 24) = ( 0.1666667 -0.2500000 0.2500000), wk = 0.0208333 k( 25) = ( 0.1666667 -0.2500000 -0.5000000), wk = 0.0208333 k( 26) = ( 0.1666667 -0.2500000 -0.2500000), wk = 0.0208333 k( 27) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0208333 k( 28) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0208333 k( 29) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0208333 k( 30) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0208333 k( 31) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0208333 k( 32) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0208333 k( 33) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0208333 k( 34) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0208333 k( 35) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0208333 k( 36) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0208333 k( 37) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0208333 k( 38) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0208333 k( 39) = ( 0.3333333 -0.2500000 -0.0000000), wk = 0.0208333 k( 40) = ( 0.3333333 -0.2500000 0.2500000), wk = 0.0208333 k( 41) = ( 0.3333333 -0.2500000 -0.5000000), wk = 0.0208333 k( 42) = ( 0.3333333 -0.2500000 -0.2500000), wk = 0.0208333 k( 43) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 44) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0208333 k( 45) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 46) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0208333 k( 47) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0208333 k( 48) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 49) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0208333 k( 50) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 51) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0208333 k( 52) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 129479 G-vectors FFT dimensions: ( 50, 72, 72) Smooth grid: 56469 G-vectors FFT dimensions: ( 40, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 404, 82) NL pseudopotentials 0.63 Mb ( 202, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.03 Mb ( 3597) G-vector shells 0.03 Mb ( 3423) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.02 Mb ( 404, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.51 Mb ( 204, 2, 82) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 67.99957, renormalised to 68.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 31.8 secs total energy = -262.96174577 Ry Harris-Foulkes estimate = -265.07168942 Ry estimated scf accuracy < 3.20416571 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-03, avg # of iterations = 3.7 total cpu time spent up to now is 52.5 secs total energy = -263.39971662 Ry Harris-Foulkes estimate = -264.64520114 Ry estimated scf accuracy < 2.40167976 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 4.0 total cpu time spent up to now is 69.0 secs total energy = -263.94232264 Ry Harris-Foulkes estimate = -264.05189814 Ry estimated scf accuracy < 0.21050322 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 3.9 total cpu time spent up to now is 89.5 secs total energy = -264.01879454 Ry Harris-Foulkes estimate = -264.04296350 Ry estimated scf accuracy < 0.05189991 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-05, avg # of iterations = 3.3 total cpu time spent up to now is 105.2 secs total energy = -264.02829871 Ry Harris-Foulkes estimate = -264.02988120 Ry estimated scf accuracy < 0.00367177 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-06, avg # of iterations = 5.2 total cpu time spent up to now is 127.0 secs total energy = -264.02925639 Ry Harris-Foulkes estimate = -264.02960507 Ry estimated scf accuracy < 0.00068073 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.3 total cpu time spent up to now is 144.1 secs total energy = -264.02942644 Ry Harris-Foulkes estimate = -264.02948066 Ry estimated scf accuracy < 0.00012381 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 3.0 total cpu time spent up to now is 159.0 secs total energy = -264.02945140 Ry Harris-Foulkes estimate = -264.02945489 Ry estimated scf accuracy < 0.00000789 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 4.0 total cpu time spent up to now is 178.2 secs total energy = -264.02945607 Ry Harris-Foulkes estimate = -264.02945690 Ry estimated scf accuracy < 0.00000197 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 2.5 total cpu time spent up to now is 192.6 secs total energy = -264.02945620 Ry Harris-Foulkes estimate = -264.02945640 Ry estimated scf accuracy < 0.00000045 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 3.0 total cpu time spent up to now is 209.8 secs total energy = -264.02945639 Ry Harris-Foulkes estimate = -264.02945644 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 3.0 total cpu time spent up to now is 224.9 secs total energy = -264.02945640 Ry Harris-Foulkes estimate = -264.02945641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 3.8 total cpu time spent up to now is 242.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7087 PWs) bands (ev): -20.4851 -20.4851 -19.8830 -19.8830 -18.7949 -18.7949 -17.9288 -17.9288 -16.9799 -16.9799 -16.8351 -16.8351 -15.6492 -15.6492 -13.5711 -13.5711 -11.2362 -11.2362 -10.9480 -10.9480 -9.0744 -9.0744 -8.4170 -8.4170 -8.1870 -8.1870 -7.6169 -7.6169 -6.9037 -6.9037 -6.5740 -6.5740 -5.2666 -5.2666 -4.8707 -4.8707 -4.6690 -4.6690 -4.0609 -4.0609 -3.7161 -3.7161 -3.5478 -3.5478 -3.3397 -3.3397 -2.6085 -2.6085 -2.1364 -2.1364 -1.4537 -1.4537 -0.8881 -0.8881 -0.6433 -0.6433 -0.0960 -0.0960 0.1745 0.1745 0.4897 0.4897 0.5215 0.5215 0.6800 0.6800 0.9452 0.9452 4.2842 4.2842 5.5877 5.5877 7.1222 7.1222 8.1050 8.1050 8.7823 8.7823 9.1656 9.1656 9.5719 9.5719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1733 ( 7077 PWs) bands (ev): -20.4811 -20.4811 -19.8837 -19.8837 -18.7986 -18.7986 -17.9338 -17.9338 -16.9822 -16.9821 -16.8413 -16.8411 -15.6381 -15.6381 -13.5536 -13.5536 -11.2334 -11.2333 -10.9512 -10.9510 -9.0788 -9.0788 -8.4263 -8.4260 -8.1951 -8.1949 -7.6136 -7.6133 -6.9336 -6.9335 -6.5947 -6.5941 -5.2653 -5.2651 -4.8667 -4.8663 -4.6078 -4.6074 -4.0441 -4.0431 -3.6895 -3.6891 -3.5710 -3.5707 -3.3512 -3.3508 -2.6053 -2.6050 -2.1117 -2.1109 -1.4813 -1.4812 -0.9028 -0.9019 -0.6500 -0.6492 -0.1317 -0.1309 0.2043 0.2059 0.4278 0.4295 0.5504 0.5528 0.6895 0.6901 0.9353 0.9370 4.2789 4.2791 5.6174 5.6176 7.2436 7.2457 8.0869 8.0879 8.5465 8.5511 9.4251 9.4293 9.5950 9.5984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0000-0.3466 ( 7066 PWs) bands (ev): -20.4770 -20.4770 -19.8844 -19.8844 -18.8023 -18.8023 -17.9388 -17.9388 -16.9845 -16.9845 -16.8471 -16.8471 -15.6271 -15.6271 -13.5361 -13.5361 -11.2299 -11.2299 -10.9547 -10.9547 -9.0842 -9.0842 -8.4350 -8.4350 -8.2070 -8.2070 -7.6054 -7.6054 -6.9594 -6.9594 -6.6162 -6.6162 -5.2567 -5.2567 -4.8731 -4.8731 -4.5532 -4.5532 -4.0158 -4.0158 -3.6658 -3.6658 -3.6013 -3.6013 -3.3521 -3.3521 -2.6012 -2.6012 -2.0882 -2.0882 -1.5090 -1.5090 -0.9162 -0.9162 -0.6616 -0.6616 -0.1497 -0.1497 0.2278 0.2278 0.3889 0.3889 0.5596 0.5596 0.6988 0.6988 0.9229 0.9229 4.2733 4.2733 5.6514 5.6514 7.3889 7.3889 8.0841 8.0841 8.3792 8.3792 9.4825 9.4825 9.6386 9.6386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1782 0.0098 ( 7069 PWs) bands (ev): -20.4810 -20.4810 -19.8873 -19.8873 -18.7949 -18.7949 -17.9390 -17.9390 -16.9603 -16.9602 -16.8370 -16.8367 -15.6567 -15.6566 -13.5771 -13.5771 -11.2261 -11.2260 -10.9483 -10.9482 -9.0623 -9.0622 -8.4391 -8.4388 -8.1954 -8.1952 -7.5952 -7.5952 -6.9055 -6.9055 -6.5733 -6.5731 -5.2539 -5.2537 -4.9445 -4.9440 -4.6359 -4.6353 -4.0605 -4.0599 -3.7044 -3.7034 -3.5341 -3.5326 -3.3287 -3.3272 -2.6010 -2.6008 -2.1425 -2.1424 -1.4629 -1.4628 -0.9003 -0.9001 -0.6307 -0.6305 -0.0802 -0.0785 0.1661 0.1682 0.3816 0.3846 0.5510 0.5523 0.7512 0.7528 0.9476 0.9486 4.2167 4.2168 5.5871 5.5872 7.3367 7.3374 8.0604 8.0608 8.7481 8.7509 8.9258 8.9298 9.5043 9.5067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1782 0.1831 ( 7070 PWs) bands (ev): -20.4772 -20.4772 -19.8875 -19.8875 -18.7985 -18.7985 -17.9450 -17.9450 -16.9623 -16.9621 -16.8428 -16.8426 -15.6456 -15.6455 -13.5600 -13.5600 -11.2228 -11.2226 -10.9512 -10.9510 -9.0644 -9.0642 -8.4074 -8.4069 -8.2465 -8.2463 -7.5929 -7.5926 -6.9438 -6.9436 -6.6006 -6.5999 -5.2374 -5.2368 -4.9329 -4.9319 -4.5685 -4.5674 -4.0806 -4.0794 -3.6679 -3.6672 -3.5580 -3.5571 -3.3085 -3.3069 -2.5991 -2.5985 -2.1294 -2.1288 -1.4938 -1.4935 -0.9017 -0.9010 -0.6382 -0.6377 -0.1199 -0.1179 0.1701 0.1736 0.4484 0.4516 0.4957 0.4971 0.7290 0.7294 0.9357 0.9381 4.2117 4.2119 5.6239 5.6241 7.5240 7.5260 8.0176 8.0186 8.5201 8.5241 9.0304 9.0319 9.4812 9.4842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1782-0.3368 ( 7065 PWs) bands (ev): -20.4742 -20.4742 -19.8855 -19.8855 -18.8044 -18.8044 -17.9516 -17.9516 -16.9671 -16.9668 -16.8416 -16.8411 -15.6383 -15.6382 -13.5416 -13.5416 -11.2188 -11.2187 -10.9526 -10.9525 -9.0795 -9.0794 -8.4174 -8.4170 -8.2409 -8.2408 -7.6151 -7.6151 -6.9557 -6.9555 -6.6052 -6.6051 -5.2483 -5.2478 -4.8901 -4.8895 -4.5498 -4.5493 -4.0530 -4.0526 -3.6538 -3.6534 -3.5579 -3.5576 -3.3289 -3.3286 -2.6112 -2.6108 -2.1169 -2.1168 -1.5099 -1.5097 -0.9190 -0.9189 -0.6466 -0.6461 -0.1267 -0.1242 0.1825 0.1854 0.4013 0.4027 0.5086 0.5105 0.7324 0.7339 0.9533 0.9543 4.2056 4.2057 5.6399 5.6399 7.5709 7.5723 8.1110 8.1112 8.4184 8.4213 9.0593 9.0613 9.5877 9.5911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1782-0.1635 ( 7069 PWs) bands (ev): -20.4780 -20.4780 -19.8853 -19.8853 -18.8008 -18.8008 -17.9457 -17.9457 -16.9650 -16.9647 -16.8359 -16.8355 -15.6493 -15.6492 -13.5588 -13.5588 -11.2228 -11.2227 -10.9493 -10.9492 -9.0765 -9.0764 -8.4466 -8.4463 -8.1893 -8.1890 -7.6211 -7.6208 -6.9220 -6.9219 -6.5770 -6.5764 -5.2717 -5.2713 -4.8892 -4.8888 -4.6131 -4.6126 -4.0432 -4.0426 -3.6811 -3.6808 -3.5236 -3.5224 -3.3691 -3.3683 -2.6129 -2.6128 -2.1291 -2.1281 -1.4791 -1.4790 -0.9182 -0.9175 -0.6341 -0.6334 -0.1012 -0.0986 0.1771 0.1800 0.3590 0.3618 0.5494 0.5515 0.7526 0.7553 0.9671 0.9678 4.2106 4.2109 5.5997 5.6000 7.3667 7.3684 8.1594 8.1603 8.5578 8.5611 9.1401 9.1431 9.6047 9.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.0000-0.3564-0.0197 ( 7082 PWs) bands (ev): -20.4768 -20.4768 -19.8917 -19.8917 -18.7950 -18.7950 -17.9490 -17.9490 -16.9402 -16.9402 -16.8391 -16.8391 -15.6642 -15.6642 -13.5831 -13.5831 -11.2156 -11.2156 -10.9488 -10.9488 -9.0501 -9.0501 -8.4589 -8.4589 -8.2049 -8.2049 -7.5740 -7.5740 -6.9083 -6.9083 -6.5721 -6.5721 -5.2378 -5.2378 -5.0069 -5.0069 -4.6128 -4.6128 -4.0629 -4.0629 -3.7037 -3.7037 -3.5000 -3.5000 -3.3237 -3.3237 -2.5928 -2.5928 -2.1473 -2.1473 -1.4730 -1.4730 -0.9124 -0.9124 -0.6177 -0.6177 -0.0592 -0.0592 0.1569 0.1569 0.3324 0.3324 0.5347 0.5347 0.8096 0.8096 0.9566 0.9566 4.1526 4.1526 5.5835 5.5835 7.7671 7.7671 7.9173 7.9173 8.3417 8.3417 8.9531 8.9531 9.4138 9.4138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.0000-0.3564 0.1536 ( 7061 PWs) bands (ev): -20.4741 -20.4741 -19.8892 -19.8892 -18.8007 -18.8007 -17.9565 -17.9564 -16.9460 -16.9459 -16.8364 -16.8364 -15.6570 -15.6569 -13.5651 -13.5651 -11.2120 -11.2119 -10.9495 -10.9493 -9.0622 -9.0621 -8.4295 -8.4294 -8.2383 -8.2383 -7.6010 -7.6008 -6.9318 -6.9318 -6.5827 -6.5820 -5.2450 -5.2444 -4.9498 -4.9489 -4.5749 -4.5736 -4.0837 -4.0830 -3.6681 -3.6675 -3.5004 -3.4993 -3.3263 -3.3243 -2.6073 -2.6068 -2.1457 -2.1449 -1.4918 -1.4915 -0.9169 -0.9163 -0.6237 -0.6230 -0.0809 -0.0803 0.1386 0.1407 0.3704 0.3714 0.5102 0.5124 0.7847 0.7866 0.9696 0.9708 4.1468 4.1470 5.6042 5.6045 7.7397 7.7402 8.1144 8.1155 8.3461 8.3478 8.8545 8.8589 9.4449 9.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.0000-0.3564-0.3663 ( 7050 PWs) bands (ev): -20.4714 -20.4714 -19.8866 -19.8866 -18.8065 -18.8065 -17.9639 -17.9639 -16.9514 -16.9514 -16.8339 -16.8339 -15.6497 -15.6497 -13.5470 -13.5470 -11.2074 -11.2074 -10.9507 -10.9507 -9.0751 -9.0751 -8.3814 -8.3814 -8.2923 -8.2923 -7.6248 -7.6248 -6.9525 -6.9525 -6.5928 -6.5928 -5.2417 -5.2417 -4.9035 -4.9035 -4.5433 -4.5433 -4.0905 -4.0905 -3.6462 -3.6462 -3.5111 -3.5111 -3.3062 -3.3062 -2.6215 -2.6215 -2.1439 -2.1439 -1.5104 -1.5104 -0.9205 -0.9205 -0.6344 -0.6344 -0.0920 -0.0920 0.1341 0.1341 0.4219 0.4219 0.4581 0.4581 0.7607 0.7607 0.9835 0.9835 4.1415 4.1415 5.6275 5.6275 7.8633 7.8633 8.1172 8.1172 8.3367 8.3367 8.8453 8.8453 9.3977 9.3977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0253 0.0050 ( 7079 PWs) bands (ev): -20.4726 -20.4726 -19.8557 -19.8556 -18.7974 -18.7974 -17.9353 -17.9353 -16.9878 -16.9875 -16.8734 -16.8733 -15.6756 -15.6747 -13.5751 -13.5751 -11.2403 -11.2403 -10.9462 -10.9461 -9.0736 -9.0735 -8.3599 -8.3598 -8.1484 -8.1476 -7.5976 -7.5975 -6.8968 -6.8967 -6.5737 -6.5735 -5.3422 -5.3417 -4.9360 -4.9346 -4.6773 -4.6770 -4.0542 -4.0537 -3.6297 -3.6286 -3.5398 -3.5377 -3.3368 -3.3354 -2.6494 -2.6463 -2.2101 -2.2098 -1.5747 -1.5711 -0.8095 -0.8066 -0.5791 -0.5774 -0.0887 -0.0863 0.1778 0.1793 0.4381 0.4425 0.5374 0.5396 0.6938 0.6988 0.9942 0.9974 4.3224 4.3225 5.6125 5.6126 7.3476 7.3494 8.1807 8.1810 8.8456 8.8471 9.2914 9.2943 9.4863 9.4876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0253 0.1783 ( 7064 PWs) bands (ev): -20.4694 -20.4694 -19.8550 -19.8548 -18.8012 -18.8012 -17.9412 -17.9412 -16.9944 -16.9939 -16.8741 -16.8738 -15.6660 -15.6652 -13.5585 -13.5585 -11.2366 -11.2364 -10.9466 -10.9464 -9.0750 -9.0750 -8.3782 -8.3778 -8.1459 -8.1453 -7.6135 -7.6134 -6.9199 -6.9198 -6.5806 -6.5801 -5.3537 -5.3532 -4.9287 -4.9279 -4.6276 -4.6272 -4.0389 -4.0383 -3.5751 -3.5724 -3.5170 -3.5158 -3.3941 -3.3930 -2.6561 -2.6533 -2.2050 -2.2042 -1.5883 -1.5850 -0.8465 -0.8434 -0.5663 -0.5660 -0.1345 -0.1315 0.1881 0.1906 0.4633 0.4689 0.5422 0.5443 0.6762 0.6819 1.0017 1.0051 4.3154 4.3157 5.6212 5.6214 7.4802 7.4825 8.2289 8.2296 8.5788 8.5820 9.4080 9.4120 9.6929 9.6974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0253-0.3416 ( 7047 PWs) bands (ev): -20.4654 -20.4654 -19.8559 -19.8557 -18.8041 -18.8040 -17.9463 -17.9463 -16.9900 -16.9895 -16.8885 -16.8882 -15.6540 -15.6532 -13.5404 -13.5403 -11.2339 -11.2338 -10.9514 -10.9514 -9.0808 -9.0808 -8.3907 -8.3905 -8.1469 -8.1462 -7.6018 -7.6017 -6.9521 -6.9519 -6.6105 -6.6103 -5.3403 -5.3398 -4.9166 -4.9156 -4.5711 -4.5708 -4.0465 -4.0461 -3.6247 -3.6229 -3.5101 -3.5086 -3.3528 -3.3516 -2.6402 -2.6372 -2.1758 -2.1757 -1.6214 -1.6184 -0.8489 -0.8461 -0.5928 -0.5919 -0.1436 -0.1412 0.2141 0.2150 0.4137 0.4163 0.5535 0.5564 0.6854 0.6906 0.9834 0.9867 4.3139 4.3141 5.6608 5.6610 7.5976 7.5987 8.1590 8.1598 8.4367 8.4414 9.4997 9.5046 9.6783 9.6810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0253-0.1683 ( 7078 PWs) bands (ev): -20.4687 -20.4687 -19.8566 -19.8564 -18.8001 -18.8001 -17.9405 -17.9405 -16.9826 -16.9823 -16.8888 -16.8885 -15.6635 -15.6626 -13.5570 -13.5570 -11.2384 -11.2383 -10.9507 -10.9506 -9.0786 -9.0784 -8.3727 -8.3724 -8.1463 -8.1454 -7.5893 -7.5889 -6.9337 -6.9335 -6.6027 -6.6019 -5.3365 -5.3359 -4.9155 -4.9138 -4.6102 -4.6097 -4.0697 -4.0691 -3.6484 -3.6477 -3.5450 -3.5446 -3.3175 -3.3162 -2.6344 -2.6311 -2.1791 -2.1781 -1.6069 -1.6037 -0.8100 -0.8073 -0.6028 -0.6014 -0.1108 -0.1088 0.2077 0.2093 0.3922 0.3941 0.5506 0.5540 0.7005 0.7049 0.9775 0.9811 4.3212 4.3213 5.6483 5.6487 7.4384 7.4408 8.1006 8.1019 8.6809 8.6866 9.4453 9.4483 9.5764 9.5790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2035 0.0148 ( 7079 PWs) bands (ev): -20.4704 -20.4704 -19.8574 -19.8572 -18.7970 -18.7970 -17.9369 -17.9369 -16.9975 -16.9974 -16.8682 -16.8678 -15.6699 -15.6690 -13.5766 -13.5765 -11.2368 -11.2367 -10.9447 -10.9445 -9.0797 -9.0797 -8.3854 -8.3852 -8.1063 -8.1054 -7.6101 -7.6100 -6.8992 -6.8991 -6.5713 -6.5712 -5.3117 -5.3112 -4.9958 -4.9945 -4.6574 -4.6569 -4.0614 -4.0610 -3.6376 -3.6351 -3.4919 -3.4903 -3.3545 -3.3533 -2.6427 -2.6399 -2.2209 -2.2207 -1.5682 -1.5648 -0.8262 -0.8237 -0.5517 -0.5505 -0.0997 -0.0980 0.1314 0.1335 0.3794 0.3814 0.6033 0.6061 0.7415 0.7424 0.9980 1.0012 4.2421 4.2422 5.6242 5.6244 7.6629 7.6645 8.2071 8.2081 8.7693 8.7722 8.9688 8.9715 9.4699 9.4723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2035 0.1881 ( 7076 PWs) bands (ev): -20.4669 -20.4669 -19.8574 -19.8573 -18.7995 -18.7995 -17.9425 -17.9425 -16.9956 -16.9954 -16.8813 -16.8811 -15.6567 -15.6558 -13.5611 -13.5610 -11.2314 -11.2311 -10.9474 -10.9471 -9.0730 -9.0729 -8.3652 -8.3647 -8.1611 -8.1604 -7.5995 -7.5993 -6.9394 -6.9393 -6.5955 -6.5949 -5.3171 -5.3170 -4.9900 -4.9889 -4.5892 -4.5882 -4.0611 -4.0595 -3.5901 -3.5874 -3.4803 -3.4784 -3.3748 -3.3731 -2.6305 -2.6278 -2.2294 -2.2287 -1.5917 -1.5887 -0.8421 -0.8393 -0.5599 -0.5592 -0.1364 -0.1349 0.1503 0.1539 0.4497 0.4533 0.5648 0.5682 0.7107 0.7111 0.9816 0.9853 4.2365 4.2368 5.6365 5.6366 7.8692 7.8712 8.2393 8.2401 8.6055 8.6077 8.9068 8.9101 9.4753 9.4789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2035-0.3318 ( 7047 PWs) bands (ev): -20.4637 -20.4637 -19.8566 -19.8564 -18.8037 -18.8037 -17.9479 -17.9479 -16.9944 -16.9943 -16.8904 -16.8899 -15.6466 -15.6457 -13.5429 -13.5429 -11.2259 -11.2258 -10.9510 -10.9509 -9.0851 -9.0850 -8.3779 -8.3776 -8.1628 -8.1620 -7.5985 -7.5984 -6.9603 -6.9603 -6.6134 -6.6133 -5.3159 -5.3157 -4.9667 -4.9653 -4.5583 -4.5576 -4.0262 -4.0256 -3.5904 -3.5892 -3.5141 -3.5135 -3.3562 -3.3551 -2.6306 -2.6279 -2.2131 -2.2130 -1.6155 -1.6129 -0.8482 -0.8456 -0.5904 -0.5897 -0.1338 -0.1322 0.1836 0.1865 0.4143 0.4149 0.5899 0.5910 0.6805 0.6823 0.9830 0.9865 4.2346 4.2347 5.6622 5.6624 7.8839 7.8856 8.2298 8.2299 8.5832 8.5877 9.0352 9.0362 9.4095 9.4110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2035-0.1585 ( 7064 PWs) bands (ev): -20.4671 -20.4671 -19.8565 -19.8564 -18.8012 -18.8012 -17.9425 -17.9425 -16.9968 -16.9967 -16.8770 -16.8764 -15.6598 -15.6588 -13.5584 -13.5584 -11.2321 -11.2320 -10.9479 -10.9479 -9.0910 -9.0910 -8.3972 -8.3970 -8.1044 -8.1034 -7.6145 -7.6142 -6.9249 -6.9248 -6.5884 -6.5877 -5.3182 -5.3177 -4.9597 -4.9580 -4.6195 -4.6192 -4.0351 -4.0342 -3.6274 -3.6256 -3.5339 -3.5330 -3.3421 -3.3413 -2.6421 -2.6392 -2.2048 -2.2038 -1.5920 -1.5889 -0.8316 -0.8290 -0.5786 -0.5774 -0.1063 -0.1045 0.1591 0.1621 0.3556 0.3586 0.6220 0.6243 0.7140 0.7147 1.0008 1.0042 4.2402 4.2403 5.6460 5.6464 7.6674 7.6688 8.2225 8.2232 8.6945 8.6969 9.1388 9.1417 9.5520 9.5558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3311-0.0147 ( 7068 PWs) bands (ev): -20.4661 -20.4661 -19.8621 -19.8619 -18.7973 -18.7973 -17.9492 -17.9492 -16.9646 -16.9645 -16.8776 -16.8771 -15.6804 -15.6794 -13.5836 -13.5836 -11.2250 -11.2249 -10.9460 -10.9459 -9.0622 -9.0621 -8.4103 -8.4098 -8.1251 -8.1245 -7.5788 -7.5787 -6.9028 -6.9027 -6.5708 -6.5707 -5.3522 -5.3517 -5.0278 -5.0265 -4.6169 -4.6166 -4.0657 -4.0650 -3.6413 -3.6391 -3.4403 -3.4399 -3.3468 -3.3453 -2.6374 -2.6346 -2.2150 -2.2149 -1.5837 -1.5804 -0.8290 -0.8267 -0.5335 -0.5321 -0.0793 -0.0777 0.1146 0.1170 0.3484 0.3494 0.6202 0.6236 0.7512 0.7535 0.9964 0.9996 4.1702 4.1703 5.6285 5.6287 7.8085 7.8095 8.0424 8.0441 8.5850 8.5855 9.0188 9.0207 9.2949 9.2961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3311 0.1586 ( 7077 PWs) bands (ev): -20.4635 -20.4635 -19.8601 -19.8599 -18.8011 -18.8011 -17.9562 -17.9561 -16.9642 -16.9639 -16.8866 -16.8859 -15.6689 -15.6680 -13.5672 -13.5672 -11.2215 -11.2212 -10.9471 -10.9469 -9.0625 -9.0625 -8.3887 -8.3881 -8.1641 -8.1635 -7.5816 -7.5814 -6.9411 -6.9410 -6.5929 -6.5922 -5.3616 -5.3612 -4.9797 -4.9786 -4.5730 -4.5713 -4.0939 -4.0922 -3.6232 -3.6208 -3.4444 -3.4438 -3.3112 -3.3094 -2.6338 -2.6311 -2.2133 -2.2126 -1.6080 -1.6050 -0.8348 -0.8321 -0.5398 -0.5391 -0.1070 -0.1057 0.1104 0.1129 0.3983 0.3998 0.5683 0.5706 0.7442 0.7451 1.0007 1.0046 4.1641 4.1644 5.6209 5.6210 7.8214 7.8234 8.2369 8.2390 8.5402 8.5411 8.9853 8.9869 9.4401 9.4408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3311-0.3613 ( 7066 PWs) bands (ev): -20.4609 -20.4609 -19.8576 -19.8574 -18.8065 -18.8065 -17.9631 -17.9631 -16.9748 -16.9745 -16.8790 -16.8783 -15.6627 -15.6617 -13.5493 -13.5493 -11.2140 -11.2139 -10.9482 -10.9481 -9.0792 -9.0791 -8.3599 -8.3596 -8.2007 -8.1998 -7.6111 -7.6110 -6.9529 -6.9529 -6.5987 -6.5986 -5.3602 -5.3595 -4.9442 -4.9428 -4.5498 -4.5489 -4.0773 -4.0762 -3.5817 -3.5799 -3.4408 -3.4398 -3.3400 -3.3383 -2.6567 -2.6538 -2.1932 -2.1930 -1.6180 -1.6152 -0.8532 -0.8505 -0.5502 -0.5495 -0.1184 -0.1166 0.1176 0.1197 0.4117 0.4135 0.5453 0.5461 0.7068 0.7079 1.0203 1.0239 4.1663 4.1665 5.6517 5.6518 7.9391 7.9397 8.1482 8.1508 8.4967 8.5007 8.9574 8.9590 9.5471 9.5485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3311-0.1880 ( 7063 PWs) bands (ev): -20.4635 -20.4635 -19.8596 -19.8594 -18.8027 -18.8027 -17.9563 -17.9563 -16.9744 -16.9742 -16.8710 -16.8703 -15.6741 -15.6731 -13.5658 -13.5658 -11.2184 -11.2183 -10.9466 -10.9465 -9.0781 -9.0779 -8.3906 -8.3903 -8.1488 -8.1480 -7.6121 -7.6119 -6.9193 -6.9193 -6.5765 -6.5758 -5.3594 -5.3585 -4.9783 -4.9762 -4.5885 -4.5878 -4.0607 -4.0600 -3.5740 -3.5724 -3.4367 -3.4357 -3.4002 -3.3991 -2.6595 -2.6564 -2.1952 -2.1945 -1.5935 -1.5905 -0.8470 -0.8446 -0.5389 -0.5375 -0.0968 -0.0951 0.1094 0.1129 0.3547 0.3578 0.6292 0.6318 0.7027 0.7050 1.0158 1.0188 4.1722 4.1722 5.6557 5.6562 7.8740 7.8751 8.0198 8.0222 8.6131 8.6150 8.8543 8.8570 9.4983 9.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1529-0.0048 ( 7062 PWs) bands (ev): -20.4684 -20.4684 -19.8603 -19.8602 -18.7977 -18.7977 -17.9476 -17.9476 -16.9506 -16.9505 -16.8869 -16.8866 -15.6861 -15.6852 -13.5821 -13.5821 -11.2285 -11.2285 -10.9473 -10.9473 -9.0560 -9.0560 -8.3856 -8.3852 -8.1658 -8.1653 -7.5665 -7.5664 -6.9006 -6.9005 -6.5733 -6.5731 -5.3769 -5.3763 -4.9839 -4.9824 -4.6297 -4.6292 -4.0561 -4.0558 -3.6238 -3.6230 -3.5110 -3.5087 -3.3161 -3.3137 -2.6443 -2.6411 -2.2052 -2.2050 -1.5895 -1.5861 -0.8119 -0.8093 -0.5611 -0.5597 -0.0693 -0.0665 0.1619 0.1637 0.3792 0.3829 0.5957 0.5965 0.6930 0.6961 0.9916 0.9946 4.2473 4.2475 5.6209 5.6211 7.3939 7.3954 8.1053 8.1058 8.9032 8.9045 8.9791 8.9835 9.4747 9.4784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1529 0.1685 ( 7062 PWs) bands (ev): -20.4660 -20.4660 -19.8576 -19.8574 -18.8029 -18.8028 -17.9548 -17.9548 -16.9650 -16.9647 -16.8767 -16.8765 -15.6784 -15.6776 -13.5646 -13.5646 -11.2267 -11.2266 -10.9463 -10.9461 -9.0646 -9.0646 -8.4004 -8.4000 -8.1504 -8.1498 -7.5958 -7.5956 -6.9212 -6.9211 -6.5778 -6.5772 -5.3910 -5.3904 -4.9294 -4.9285 -4.6110 -4.6100 -4.0690 -4.0684 -3.6149 -3.6128 -3.4806 -3.4801 -3.3236 -3.3218 -2.6598 -2.6570 -2.1901 -2.1893 -1.6039 -1.6006 -0.8381 -0.8351 -0.5463 -0.5459 -0.1086 -0.1053 0.1496 0.1512 0.3947 0.3985 0.5695 0.5713 0.7065 0.7098 1.0190 1.0226 4.2396 4.2400 5.6093 5.6095 7.4508 7.4533 8.2448 8.2457 8.5662 8.5698 9.2841 9.2875 9.5973 9.6003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1529-0.3514 ( 7058 PWs) bands (ev): -20.4626 -20.4626 -19.8569 -19.8567 -18.8069 -18.8069 -17.9615 -17.9614 -16.9709 -16.9706 -16.8759 -16.8758 -15.6703 -15.6694 -13.5468 -13.5467 -11.2221 -11.2221 -10.9486 -10.9486 -9.0749 -9.0748 -8.3767 -8.3766 -8.1807 -8.1799 -7.6141 -7.6141 -6.9453 -6.9450 -6.5954 -6.5953 -5.3783 -5.3775 -4.9017 -4.9006 -4.5647 -4.5643 -4.0918 -4.0911 -3.5926 -3.5902 -3.4746 -3.4726 -3.3245 -3.3228 -2.6648 -2.6616 -2.1581 -2.1578 -1.6239 -1.6210 -0.8532 -0.8504 -0.5499 -0.5491 -0.1352 -0.1315 0.1433 0.1454 0.4400 0.4436 0.4967 0.4979 0.7054 0.7087 1.0197 1.0231 4.2421 4.2423 5.6531 5.6533 7.5839 7.5843 8.1794 8.1805 8.4089 8.4137 9.2580 9.2610 9.7570 9.7589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1529-0.1781 ( 7058 PWs) bands (ev): -20.4651 -20.4650 -19.8596 -19.8595 -18.8017 -18.8016 -17.9543 -17.9543 -16.9576 -16.9573 -16.8852 -16.8850 -15.6779 -15.6770 -13.5643 -13.5643 -11.2248 -11.2247 -10.9493 -10.9491 -9.0653 -9.0653 -8.3548 -8.3548 -8.2017 -8.2008 -7.5873 -7.5871 -6.9276 -6.9273 -6.5912 -6.5905 -5.3726 -5.3717 -4.9445 -4.9423 -4.5777 -4.5767 -4.0867 -4.0863 -3.5758 -3.5749 -3.5163 -3.5156 -3.3325 -3.3302 -2.6495 -2.6458 -2.1719 -2.1711 -1.6087 -1.6056 -0.8269 -0.8244 -0.5618 -0.5604 -0.1038 -0.1004 0.1481 0.1525 0.4189 0.4215 0.5371 0.5383 0.6954 0.6985 0.9931 0.9961 4.2500 4.2501 5.6616 5.6619 7.5087 7.5109 8.0367 8.0382 8.6014 8.6065 9.2911 9.2936 9.4423 9.4435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0506 0.0100 ( 7068 PWs) bands (ev): -20.4473 -20.4473 -19.7978 -19.7977 -18.8033 -18.8033 -17.9490 -17.9489 -17.0217 -17.0212 -16.9372 -16.9371 -15.7211 -15.7203 -13.5827 -13.5827 -11.2490 -11.2489 -10.9440 -10.9439 -9.0718 -9.0717 -8.3257 -8.3256 -7.9803 -7.9795 -7.5566 -7.5564 -6.8869 -6.8867 -6.5749 -6.5747 -5.5229 -5.5227 -4.9828 -4.9807 -4.6760 -4.6755 -4.0368 -4.0365 -3.6543 -3.6524 -3.5166 -3.5146 -3.2510 -3.2499 -2.6997 -2.6961 -2.3488 -2.3485 -1.7397 -1.7367 -0.7150 -0.7124 -0.4295 -0.4282 -0.0852 -0.0826 0.1646 0.1662 0.3513 0.3546 0.5884 0.5898 0.7207 0.7236 1.0841 1.0873 4.3827 4.3829 5.6580 5.6581 7.9226 7.9259 8.3721 8.3726 8.9581 8.9589 9.2926 9.2961 9.4422 9.4440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0506 0.1833 ( 7057 PWs) bands (ev): -20.4449 -20.4449 -19.7958 -19.7956 -18.8063 -18.8063 -17.9554 -17.9554 -17.0410 -17.0404 -16.9253 -16.9250 -15.7128 -15.7121 -13.5668 -13.5668 -11.2450 -11.2448 -10.9414 -10.9412 -9.0744 -9.0743 -8.3478 -8.3475 -7.9621 -7.9614 -7.5889 -7.5887 -6.9082 -6.9081 -6.5766 -6.5761 -5.5317 -5.5314 -4.9710 -4.9695 -4.6294 -4.6292 -4.0543 -4.0541 -3.6157 -3.6133 -3.4885 -3.4874 -3.2740 -3.2732 -2.6997 -2.6968 -2.3597 -2.3589 -1.7432 -1.7402 -0.7560 -0.7532 -0.4054 -0.4049 -0.1264 -0.1232 0.1485 0.1503 0.4146 0.4185 0.5930 0.5942 0.6797 0.6839 1.1041 1.1076 4.3784 4.3786 5.6541 5.6543 8.0449 8.0479 8.3771 8.3779 8.7706 8.7732 9.2446 9.2479 9.7407 9.7460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0506-0.3366 ( 7040 PWs) bands (ev): -20.4417 -20.4417 -19.7955 -19.7953 -18.8080 -18.8080 -17.9615 -17.9615 -17.0393 -17.0387 -16.9372 -16.9369 -15.7017 -15.7009 -13.5491 -13.5491 -11.2420 -11.2420 -10.9444 -10.9443 -9.0785 -9.0785 -8.3669 -8.3669 -7.9452 -7.9444 -7.5942 -7.5941 -6.9402 -6.9399 -6.5992 -6.5990 -5.5246 -5.5243 -4.9451 -4.9435 -4.5830 -4.5828 -4.0988 -4.0984 -3.6658 -3.6642 -3.4112 -3.4103 -3.2736 -3.2722 -2.6747 -2.6717 -2.3378 -2.3376 -1.7711 -1.7686 -0.7686 -0.7663 -0.4250 -0.4239 -0.1469 -0.1442 0.1647 0.1677 0.4543 0.4587 0.5727 0.5737 0.6471 0.6535 1.0992 1.1024 4.3792 4.3793 5.6764 5.6765 8.0814 8.0834 8.3025 8.3046 8.6523 8.6575 9.4168 9.4208 9.7462 9.7521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0506-0.1633 ( 7067 PWs) bands (ev): -20.4442 -20.4442 -19.7975 -19.7974 -18.8050 -18.8050 -17.9551 -17.9551 -17.0163 -17.0158 -16.9530 -16.9528 -15.7098 -15.7090 -13.5651 -13.5651 -11.2467 -11.2467 -10.9466 -10.9465 -9.0753 -9.0751 -8.3445 -8.3443 -7.9617 -7.9608 -7.5639 -7.5635 -6.9224 -6.9221 -6.5980 -6.5973 -5.5215 -5.5212 -4.9547 -4.9524 -4.6138 -4.6132 -4.0860 -4.0858 -3.6912 -3.6900 -3.4617 -3.4603 -3.2514 -3.2501 -2.6734 -2.6697 -2.3248 -2.3240 -1.7654 -1.7628 -0.7289 -0.7268 -0.4463 -0.4445 -0.1119 -0.1096 0.1751 0.1793 0.3766 0.3792 0.5901 0.5917 0.6927 0.6967 1.0780 1.0811 4.3837 4.3837 5.6763 5.6767 7.9501 7.9533 8.2692 8.2704 8.8578 8.8600 9.3967 9.3992 9.6488 9.6514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2288 0.0198 ( 7062 PWs) bands (ev): -20.4469 -20.4469 -19.7969 -19.7967 -18.8027 -18.8027 -17.9435 -17.9435 -17.0595 -17.0592 -16.9198 -16.9198 -15.7068 -15.7060 -13.5809 -13.5808 -11.2501 -11.2499 -10.9399 -10.9398 -9.0894 -9.0894 -8.3378 -8.3377 -7.9244 -7.9233 -7.5920 -7.5919 -6.8878 -6.8876 -6.5711 -6.5709 -5.5339 -5.5337 -4.9668 -4.9649 -4.6784 -4.6781 -4.0532 -4.0530 -3.7062 -3.7048 -3.4551 -3.4534 -3.2534 -3.2522 -2.6824 -2.6793 -2.3517 -2.3517 -1.7269 -1.7240 -0.7214 -0.7192 -0.3952 -0.3941 -0.1245 -0.1217 0.1554 0.1568 0.3561 0.3587 0.5711 0.5734 0.7638 0.7649 1.0885 1.0919 4.2816 4.2817 5.6859 5.6861 8.1284 8.1304 8.5690 8.5701 8.8930 8.8960 9.0637 9.0659 9.2591 9.2638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2288 0.1931 ( 7060 PWs) bands (ev): -20.4441 -20.4441 -19.7960 -19.7959 -18.8043 -18.8043 -17.9493 -17.9493 -17.0592 -17.0586 -16.9325 -16.9322 -15.6943 -15.6936 -13.5663 -13.5663 -11.2421 -11.2419 -10.9409 -10.9406 -9.0834 -9.0834 -8.3328 -8.3326 -7.9609 -7.9599 -7.5996 -7.5994 -6.9181 -6.9180 -6.5832 -6.5826 -5.5327 -5.5326 -5.0042 -5.0025 -4.5919 -4.5912 -4.0573 -4.0564 -3.6030 -3.6017 -3.5132 -3.5107 -3.2557 -3.2536 -2.6655 -2.6627 -2.3592 -2.3582 -1.7404 -1.7375 -0.7529 -0.7504 -0.3950 -0.3936 -0.1464 -0.1441 0.1621 0.1647 0.3919 0.3967 0.6011 0.6064 0.6896 0.6920 1.0866 1.0900 4.2832 4.2834 5.6785 5.6786 8.2062 8.2079 8.5847 8.5876 8.8435 8.8461 8.9953 8.9959 9.4691 9.4743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2288-0.3268 ( 7062 PWs) bands (ev): -20.4411 -20.4411 -19.7958 -19.7956 -18.8058 -18.8058 -17.9547 -17.9546 -17.0442 -17.0437 -16.9608 -16.9605 -15.6806 -15.6798 -13.5489 -13.5489 -11.2367 -11.2366 -10.9461 -10.9460 -9.0857 -9.0857 -8.3506 -8.3505 -7.9643 -7.9635 -7.5791 -7.5789 -6.9530 -6.9528 -6.6141 -6.6139 -5.5344 -5.5341 -4.9920 -4.9903 -4.5400 -4.5396 -4.0603 -4.0598 -3.6444 -3.6430 -3.4594 -3.4575 -3.2420 -3.2398 -2.6613 -2.6585 -2.3377 -2.3369 -1.7684 -1.7660 -0.7696 -0.7674 -0.4269 -0.4251 -0.1543 -0.1527 0.1888 0.1901 0.4458 0.4486 0.5570 0.5579 0.6693 0.6715 1.0793 1.0826 4.2841 4.2842 5.6915 5.6917 8.2377 8.2389 8.4803 8.4822 8.7402 8.7445 9.3320 9.3369 9.4317 9.4338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2288-0.1535 ( 7066 PWs) bands (ev): -20.4438 -20.4438 -19.7967 -19.7965 -18.8042 -18.8042 -17.9490 -17.9489 -17.0467 -17.0465 -16.9462 -16.9460 -15.6929 -15.6921 -13.5635 -13.5634 -11.2453 -11.2453 -10.9448 -10.9448 -9.0911 -9.0910 -8.3547 -8.3545 -7.9233 -7.9225 -7.5768 -7.5763 -6.9277 -6.9275 -6.6012 -6.6004 -5.5405 -5.5401 -4.9530 -4.9510 -4.6107 -4.6102 -4.0622 -4.0614 -3.7261 -3.7246 -3.4321 -3.4308 -3.2359 -3.2346 -2.6771 -2.6738 -2.3332 -2.3327 -1.7532 -1.7508 -0.7371 -0.7351 -0.4233 -0.4218 -0.1387 -0.1365 0.1741 0.1763 0.3897 0.3906 0.5558 0.5574 0.7435 0.7454 1.0807 1.0840 4.2824 4.2824 5.6948 5.6952 8.1641 8.1656 8.4420 8.4426 8.8736 8.8758 9.1242 9.1245 9.4870 9.4902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3058-0.0097 ( 7055 PWs) bands (ev): -20.4444 -20.4444 -19.7992 -19.7991 -18.8028 -18.8028 -17.9495 -17.9495 -17.0499 -17.0497 -16.9219 -16.9217 -15.7074 -15.7066 -13.5846 -13.5846 -11.2432 -11.2432 -10.9396 -10.9396 -9.0847 -9.0846 -8.3597 -8.3596 -7.9161 -7.9151 -7.5839 -7.5838 -6.8918 -6.8917 -6.5693 -6.5692 -5.5758 -5.5755 -4.9844 -4.9826 -4.6389 -4.6387 -4.0673 -4.0666 -3.7202 -3.7188 -3.4445 -3.4428 -3.2087 -3.2071 -2.6684 -2.6654 -2.3306 -2.3305 -1.7384 -1.7357 -0.7112 -0.7092 -0.3738 -0.3720 -0.1300 -0.1279 0.1267 0.1283 0.3835 0.3843 0.5770 0.5782 0.7588 0.7599 1.0800 1.0824 4.1917 4.1918 5.6977 5.6979 8.1142 8.1159 8.2713 8.2740 8.9662 8.9668 9.1220 9.1237 9.2340 9.2380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3058 0.1636 ( 7054 PWs) bands (ev): -20.4419 -20.4419 -19.7980 -19.7979 -18.8040 -18.8040 -17.9558 -17.9558 -17.0345 -17.0342 -16.9517 -16.9516 -15.6922 -15.6914 -13.5694 -13.5694 -11.2371 -11.2369 -10.9427 -10.9424 -9.0773 -9.0772 -8.3548 -8.3546 -7.9501 -7.9491 -7.5702 -7.5699 -6.9362 -6.9362 -6.5974 -6.5967 -5.5786 -5.5783 -5.0048 -5.0032 -4.5531 -4.5517 -4.0947 -4.0927 -3.6685 -3.6670 -3.4389 -3.4368 -3.1970 -3.1947 -2.6613 -2.6580 -2.3143 -2.3135 -1.7646 -1.7619 -0.7345 -0.7321 -0.3835 -0.3816 -0.1502 -0.1485 0.1219 0.1248 0.4074 0.4101 0.5979 0.6013 0.7032 0.7056 1.0798 1.0827 4.1951 4.1953 5.6737 5.6738 8.1532 8.1563 8.3904 8.3925 8.7532 8.7556 9.2353 9.2390 9.3949 9.3984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3058-0.3563 ( 7057 PWs) bands (ev): -20.4394 -20.4394 -19.7963 -19.7962 -18.8069 -18.8069 -17.9617 -17.9617 -17.0399 -17.0397 -16.9553 -16.9548 -15.6828 -15.6819 -13.5531 -13.5531 -11.2275 -11.2274 -10.9444 -10.9444 -9.0856 -9.0855 -8.3455 -8.3454 -7.9834 -7.9823 -7.5810 -7.5809 -6.9525 -6.9525 -6.6114 -6.6113 -5.5888 -5.5884 -4.9823 -4.9808 -4.5209 -4.5196 -4.0711 -4.0698 -3.6047 -3.6042 -3.4628 -3.4609 -3.2134 -3.2121 -2.6782 -2.6750 -2.2837 -2.2834 -1.7715 -1.7691 -0.7697 -0.7675 -0.3878 -0.3863 -0.1677 -0.1653 0.1319 0.1350 0.4426 0.4432 0.5440 0.5468 0.6793 0.6821 1.0956 1.0989 4.2057 4.2059 5.6867 5.6868 8.2065 8.2072 8.3757 8.3778 8.6363 8.6398 9.1593 9.1638 9.6246 9.6260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3058-0.1830 ( 7057 PWs) bands (ev): -20.4419 -20.4419 -19.7975 -19.7973 -18.8057 -18.8057 -17.9555 -17.9555 -17.0546 -17.0545 -16.9263 -16.9259 -15.6979 -15.6970 -13.5682 -13.5682 -11.2343 -11.2343 -10.9411 -10.9410 -9.0923 -9.0923 -8.3529 -8.3528 -7.9401 -7.9391 -7.6013 -7.6010 -6.9138 -6.9137 -6.5824 -6.5817 -5.5908 -5.5903 -4.9513 -4.9495 -4.6010 -4.6005 -4.0501 -4.0494 -3.6706 -3.6693 -3.4609 -3.4598 -3.2207 -3.2200 -2.6861 -2.6832 -2.3028 -2.3021 -1.7445 -1.7420 -0.7443 -0.7422 -0.3742 -0.3728 -0.1530 -0.1505 0.1285 0.1305 0.4004 0.4036 0.5493 0.5534 0.7338 0.7373 1.0945 1.0974 4.2021 4.2021 5.7062 5.7065 8.2012 8.2027 8.2105 8.2127 8.7817 8.7835 9.1049 9.1081 9.5221 9.5244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1276 0.0002 ( 7048 PWs) bands (ev): -20.4448 -20.4448 -19.8001 -19.8000 -18.8034 -18.8033 -17.9548 -17.9548 -17.0088 -17.0085 -16.9426 -16.9424 -15.7218 -15.7209 -13.5864 -13.5864 -11.2422 -11.2422 -10.9436 -10.9436 -9.0670 -9.0669 -8.3498 -8.3496 -7.9692 -7.9685 -7.5491 -7.5490 -6.8913 -6.8912 -6.5728 -6.5728 -5.5645 -5.5641 -5.0015 -4.9995 -4.6385 -4.6380 -4.0459 -4.0452 -3.6772 -3.6762 -3.4933 -3.4916 -3.2124 -3.2108 -2.6860 -2.6825 -2.3276 -2.3272 -1.7504 -1.7476 -0.7039 -0.7016 -0.4107 -0.4088 -0.0888 -0.0872 0.1256 0.1274 0.4118 0.4136 0.5674 0.5695 0.7167 0.7200 1.0765 1.0787 4.2895 4.2897 5.6745 5.6746 7.8408 7.8438 8.2921 8.2927 9.0181 9.0188 9.1201 9.1233 9.5019 9.5062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1276 0.1735 ( 7041 PWs) bands (ev): -20.4426 -20.4426 -19.7978 -19.7976 -18.8059 -18.8059 -17.9618 -17.9617 -17.0137 -17.0135 -16.9474 -16.9471 -15.7107 -15.7098 -13.5699 -13.5699 -11.2400 -11.2399 -10.9431 -10.9430 -9.0683 -9.0681 -8.3689 -8.3685 -7.9517 -7.9509 -7.5605 -7.5602 -6.9257 -6.9256 -6.5913 -6.5906 -5.5763 -5.5760 -4.9792 -4.9777 -4.5855 -4.5844 -4.0918 -4.0906 -3.6662 -3.6642 -3.4256 -3.4239 -3.2180 -3.2169 -2.6950 -2.6916 -2.3166 -2.3158 -1.7668 -1.7639 -0.7365 -0.7338 -0.3939 -0.3928 -0.1292 -0.1268 0.1079 0.1092 0.4308 0.4335 0.5936 0.5950 0.6863 0.6896 1.0975 1.1005 4.2866 4.2868 5.6538 5.6540 7.9190 7.9224 8.4323 8.4325 8.6573 8.6610 9.3573 9.3625 9.5200 9.5217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1276-0.3464 ( 7050 PWs) bands (ev): -20.4400 -20.4400 -19.7961 -19.7959 -18.8091 -18.8091 -17.9683 -17.9683 -17.0361 -17.0360 -16.9306 -16.9302 -15.7040 -15.7032 -13.5533 -13.5533 -11.2328 -11.2328 -10.9427 -10.9426 -9.0784 -9.0783 -8.3623 -8.3623 -7.9642 -7.9631 -7.5957 -7.5955 -6.9400 -6.9399 -6.5962 -6.5961 -5.5788 -5.5783 -4.9420 -4.9408 -4.5584 -4.5573 -4.1076 -4.1062 -3.6192 -3.6176 -3.4310 -3.4298 -3.2384 -3.2372 -2.6902 -2.6869 -2.2865 -2.2860 -1.7737 -1.7711 -0.7673 -0.7649 -0.3829 -0.3824 -0.1614 -0.1590 0.1057 0.1062 0.4668 0.4704 0.5392 0.5406 0.6668 0.6719 1.1136 1.1168 4.2971 4.2973 5.6762 5.6763 7.9724 7.9732 8.3646 8.3657 8.5120 8.5165 9.3754 9.3805 9.7660 9.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1276-0.1731 ( 7047 PWs) bands (ev): -20.4422 -20.4422 -19.7984 -19.7982 -18.8065 -18.8065 -17.9614 -17.9614 -17.0310 -17.0308 -16.9261 -16.9258 -15.7150 -15.7141 -13.5699 -13.5698 -11.2358 -11.2357 -10.9428 -10.9426 -9.0764 -9.0764 -8.3408 -8.3407 -7.9816 -7.9805 -7.5869 -7.5867 -6.9092 -6.9090 -6.5786 -6.5780 -5.5729 -5.5723 -4.9551 -4.9529 -4.6044 -4.6038 -4.0685 -4.0677 -3.5975 -3.5961 -3.5332 -3.5313 -3.2356 -3.2347 -2.6805 -2.6772 -2.2964 -2.2954 -1.7565 -1.7540 -0.7355 -0.7334 -0.4007 -0.3991 -0.1203 -0.1180 0.1150 0.1187 0.4405 0.4419 0.5317 0.5339 0.6956 0.7008 1.0928 1.0953 4.3000 4.3000 5.6927 5.6930 7.8638 7.8666 8.2595 8.2612 8.7077 8.7097 9.4094 9.4127 9.6713 9.6743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0759-0.0150 ( 7060 PWs) bands (ev): -20.4344 -20.4344 -19.7670 -19.7670 -18.8068 -18.8068 -17.9561 -17.9561 -17.0555 -17.0555 -16.9546 -16.9546 -15.7406 -15.7406 -13.5864 -13.5864 -11.2534 -11.2534 -10.9434 -10.9434 -9.0709 -9.0709 -8.3267 -8.3267 -7.8716 -7.8716 -7.5339 -7.5339 -6.8844 -6.8844 -6.5764 -6.5764 -5.6128 -5.6128 -4.9920 -4.9920 -4.6735 -4.6735 -4.0252 -4.0252 -3.6815 -3.6815 -3.5421 -3.5421 -3.1849 -3.1849 -2.7183 -2.7183 -2.4161 -2.4161 -1.7948 -1.7948 -0.6888 -0.6888 -0.3351 -0.3351 -0.0942 -0.0942 0.1306 0.1306 0.3434 0.3434 0.5909 0.5909 0.7562 0.7562 1.1224 1.1224 4.4024 4.4024 5.6844 5.6844 8.2154 8.2154 8.6457 8.6457 8.9422 8.9422 9.3201 9.3201 9.4040 9.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0759 0.1583 ( 7049 PWs) bands (ev): -20.4320 -20.4320 -19.7653 -19.7653 -18.8085 -18.8085 -17.9627 -17.9627 -17.0711 -17.0711 -16.9479 -16.9478 -15.7316 -15.7316 -13.5700 -13.5700 -11.2502 -11.2501 -10.9419 -10.9417 -9.0745 -9.0744 -8.3470 -8.3467 -7.8468 -7.8466 -7.5629 -7.5626 -6.9113 -6.9111 -6.5861 -6.5854 -5.6137 -5.6136 -4.9758 -4.9752 -4.6227 -4.6223 -4.0725 -4.0721 -3.6944 -3.6933 -3.4764 -3.4753 -3.2039 -3.2027 -2.6931 -2.6923 -2.4167 -2.4160 -1.8057 -1.8052 -0.7163 -0.7158 -0.3259 -0.3248 -0.1311 -0.1297 0.1200 0.1225 0.4020 0.4036 0.5948 0.5952 0.7055 0.7068 1.1364 1.1373 4.4018 4.4019 5.6838 5.6841 8.1858 8.1871 8.6127 8.6146 8.8928 8.8959 9.3275 9.3293 9.5882 9.5913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0759-0.3616 ( 7042 PWs) bands (ev): -20.4297 -20.4297 -19.7635 -19.7635 -18.8103 -18.8103 -17.9692 -17.9692 -17.0852 -17.0852 -16.9424 -16.9424 -15.7228 -15.7228 -13.5535 -13.5535 -11.2461 -11.2461 -10.9406 -10.9406 -9.0787 -9.0787 -8.3678 -8.3678 -7.8216 -7.8216 -7.5905 -7.5905 -6.9361 -6.9361 -6.5937 -6.5937 -5.6101 -5.6101 -4.9601 -4.9601 -4.5868 -4.5868 -4.1155 -4.1155 -3.6961 -3.6961 -3.4129 -3.4129 -3.2167 -3.2167 -2.6683 -2.6683 -2.4194 -2.4194 -1.8199 -1.8199 -0.7400 -0.7400 -0.3144 -0.3144 -0.1675 -0.1675 0.1222 0.1222 0.4853 0.4853 0.5879 0.5879 0.6289 0.6289 1.1524 1.1524 4.4014 4.4014 5.6878 5.6878 8.1543 8.1543 8.6440 8.6440 8.8081 8.8081 9.3389 9.3389 9.7412 9.7412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1023-0.0052 ( 7042 PWs) bands (ev): -20.4339 -20.4339 -19.7664 -19.7664 -18.8064 -18.8064 -17.9528 -17.9528 -17.0819 -17.0818 -16.9427 -16.9427 -15.7296 -15.7296 -13.5857 -13.5857 -11.2529 -11.2528 -10.9399 -10.9398 -9.0831 -9.0830 -8.3365 -8.3364 -7.8372 -7.8371 -7.5569 -7.5568 -6.8849 -6.8848 -6.5726 -6.5724 -5.6418 -5.6417 -4.9721 -4.9718 -4.6678 -4.6674 -4.0400 -4.0395 -3.7489 -3.7480 -3.5003 -3.4996 -3.1600 -3.1591 -2.6906 -2.6903 -2.3955 -2.3952 -1.7943 -1.7941 -0.6777 -0.6773 -0.3167 -0.3159 -0.1278 -0.1265 0.1511 0.1522 0.3665 0.3677 0.5458 0.5486 0.7721 0.7734 1.1215 1.1227 4.2969 4.2970 5.7064 5.7065 8.2510 8.2514 8.5603 8.5639 9.0404 9.0426 9.1294 9.1328 9.4789 9.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1023 0.1681 ( 7053 PWs) bands (ev): -20.4316 -20.4316 -19.7646 -19.7646 -18.8083 -18.8082 -17.9589 -17.9589 -17.0948 -17.0946 -16.9393 -16.9389 -15.7208 -15.7207 -13.5708 -13.5708 -11.2446 -11.2444 -10.9384 -10.9381 -9.0856 -9.0856 -8.3339 -8.3338 -7.8527 -7.8526 -7.5921 -7.5918 -6.9041 -6.9040 -6.5758 -6.5752 -5.6430 -5.6428 -4.9797 -4.9796 -4.6052 -4.6046 -4.0554 -4.0550 -3.6614 -3.6606 -3.5495 -3.5483 -3.1744 -3.1733 -2.6688 -2.6685 -2.3841 -2.3831 -1.8014 -1.8009 -0.7105 -0.7096 -0.3036 -0.3028 -0.1544 -0.1533 0.1456 0.1471 0.3839 0.3849 0.5563 0.5598 0.7186 0.7222 1.1371 1.1377 4.3067 4.3068 5.7015 5.7018 8.1817 8.1833 8.6024 8.6045 8.8090 8.8112 9.4340 9.4378 9.5540 9.5551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1023-0.3518 ( 7050 PWs) bands (ev): -20.4291 -20.4291 -19.7637 -19.7637 -18.8088 -18.8088 -17.9652 -17.9652 -17.0858 -17.0855 -16.9627 -16.9623 -15.7064 -15.7063 -13.5542 -13.5541 -11.2402 -11.2402 -10.9418 -10.9418 -9.0834 -9.0834 -8.3545 -8.3544 -7.8474 -7.8471 -7.5756 -7.5754 -6.9429 -6.9427 -6.6068 -6.6066 -5.6519 -5.6517 -4.9877 -4.9872 -4.5266 -4.5258 -4.1020 -4.1012 -3.6702 -3.6690 -3.4595 -3.4580 -3.1753 -3.1732 -2.6689 -2.6683 -2.3751 -2.3743 -1.8228 -1.8222 -0.7399 -0.7394 -0.3169 -0.3157 -0.1784 -0.1780 0.1445 0.1467 0.4748 0.4756 0.5123 0.5148 0.6886 0.6904 1.1405 1.1411 4.3080 4.3081 5.6968 5.6968 8.2602 8.2616 8.5818 8.5845 8.7672 8.7694 9.3578 9.3590 9.5816 9.5833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1023-0.1785 ( 7049 PWs) bands (ev): -20.4314 -20.4314 -19.7655 -19.7655 -18.8070 -18.8070 -17.9592 -17.9592 -17.0697 -17.0697 -16.9694 -16.9693 -15.7151 -15.7151 -13.5691 -13.5690 -11.2493 -11.2492 -10.9430 -10.9429 -9.0804 -9.0802 -8.3558 -8.3556 -7.8272 -7.8269 -7.5451 -7.5447 -6.9294 -6.9293 -6.6033 -6.6025 -5.6547 -5.6545 -4.9812 -4.9806 -4.5735 -4.5728 -4.0920 -4.0909 -3.7418 -3.7401 -3.4262 -3.4254 -3.1642 -3.1637 -2.6913 -2.6909 -2.3869 -2.3863 -1.8144 -1.8139 -0.7081 -0.7076 -0.3244 -0.3235 -0.1577 -0.1570 0.1430 0.1455 0.4290 0.4304 0.5358 0.5381 0.7460 0.7468 1.1245 1.1254 4.2979 4.2980 5.6972 5.6975 8.3198 8.3208 8.6147 8.6171 8.8070 8.8105 9.2986 9.2998 9.4167 9.4197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4323-0.0346 ( 7048 PWs) bands (ev): -20.4334 -20.4334 -19.7658 -19.7658 -18.8061 -18.8061 -17.9494 -17.9494 -17.1045 -17.1045 -16.9345 -16.9345 -15.7188 -15.7188 -13.5850 -13.5850 -11.2522 -11.2522 -10.9363 -10.9363 -9.0953 -9.0953 -8.3445 -8.3445 -7.8037 -7.8037 -7.5795 -7.5795 -6.8863 -6.8863 -6.5688 -6.5688 -5.6697 -5.6697 -4.9493 -4.9493 -4.6614 -4.6614 -4.0622 -4.0622 -3.7968 -3.7968 -3.4770 -3.4770 -3.1271 -3.1271 -2.6610 -2.6610 -2.3776 -2.3776 -1.7948 -1.7948 -0.6663 -0.6663 -0.2962 -0.2962 -0.1544 -0.1544 0.1714 0.1714 0.3918 0.3918 0.4943 0.4943 0.7932 0.7932 1.1217 1.1217 4.1949 4.1949 5.7241 5.7241 8.3300 8.3300 8.5036 8.5036 8.8872 8.8872 9.1577 9.1577 9.4141 9.4141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4323 0.1387 ( 7046 PWs) bands (ev): -20.4309 -20.4309 -19.7648 -19.7648 -18.8067 -18.8067 -17.9553 -17.9553 -17.0971 -17.0969 -16.9569 -16.9566 -15.7045 -15.7044 -13.5698 -13.5698 -11.2436 -11.2435 -10.9395 -10.9394 -9.0915 -9.0914 -8.3432 -8.3431 -7.8326 -7.8323 -7.5757 -7.5751 -6.9212 -6.9211 -6.5930 -6.5923 -5.6821 -5.6820 -4.9822 -4.9818 -4.5596 -4.5590 -4.0742 -4.0730 -3.7417 -3.7403 -3.4702 -3.4696 -3.1310 -3.1293 -2.6686 -2.6679 -2.3538 -2.3531 -1.8105 -1.8102 -0.7025 -0.7017 -0.3066 -0.3057 -0.1734 -0.1728 0.1677 0.1688 0.4060 0.4085 0.5048 0.5078 0.7546 0.7570 1.1259 1.1263 4.2066 4.2066 5.7102 5.7103 8.3636 8.3656 8.5790 8.5802 8.7051 8.7081 9.2730 9.2760 9.4555 9.4563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4323-0.3812 ( 7034 PWs) bands (ev): -20.4284 -20.4284 -19.7639 -19.7639 -18.8073 -18.8073 -17.9610 -17.9610 -17.0863 -17.0863 -16.9820 -16.9820 -15.6904 -15.6904 -13.5547 -13.5547 -11.2342 -11.2342 -10.9430 -10.9430 -9.0881 -9.0881 -8.3402 -8.3402 -7.8714 -7.8714 -7.5623 -7.5623 -6.9511 -6.9511 -6.6184 -6.6184 -5.6907 -5.6907 -5.0063 -5.0063 -4.4790 -4.4790 -4.0819 -4.0819 -3.6585 -3.6585 -3.4864 -3.4864 -3.1348 -3.1348 -2.6737 -2.6737 -2.3259 -2.3259 -1.8268 -1.8268 -0.7409 -0.7409 -0.3201 -0.3201 -0.1847 -0.1847 0.1702 0.1702 0.4631 0.4631 0.4726 0.4726 0.7140 0.7140 1.1314 1.1314 4.2187 4.2187 5.7010 5.7010 8.4355 8.4355 8.5666 8.5666 8.6554 8.6554 9.3108 9.3108 9.3690 9.3690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.2177 ev ! total energy = -264.02945641 Ry Harris-Foulkes estimate = -264.02945641 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -184.63657615 Ry hartree contribution = 119.30291102 Ry xc contribution = -77.28656235 Ry ewald contribution = -121.40922894 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file PH8C4N3O4.save init_run : 14.45s CPU 7.72s WALL ( 1 calls) electrons : 431.25s CPU 233.08s WALL ( 1 calls) Called by init_run: wfcinit : 12.50s CPU 6.45s WALL ( 1 calls) potinit : 0.30s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 377.08s CPU 204.02s WALL ( 13 calls) sum_band : 51.08s CPU 27.19s WALL ( 13 calls) v_of_rho : 0.14s CPU 0.08s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.13s CPU 0.07s WALL ( 14 calls) newd : 2.84s CPU 1.72s WALL ( 14 calls) mix_rho : 0.14s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.42s CPU 0.78s WALL ( 1404 calls) cegterg : 368.30s CPU 199.49s WALL ( 676 calls) Called by sum_band: sum_band:bec : 5.54s CPU 2.79s WALL ( 676 calls) addusdens : 1.76s CPU 1.18s WALL ( 13 calls) Called by *egterg: h_psi : 214.95s CPU 114.62s WALL ( 3193 calls) s_psi : 16.94s CPU 8.75s WALL ( 3193 calls) g_psi : 0.53s CPU 0.25s WALL ( 2465 calls) cdiaghg : 96.89s CPU 54.75s WALL ( 3141 calls) cegterg:over : 18.02s CPU 9.50s WALL ( 2465 calls) cegterg:upda : 14.69s CPU 7.89s WALL ( 2465 calls) cegterg:last : 3.49s CPU 2.35s WALL ( 676 calls) cdiaghg:chol : 5.39s CPU 3.12s WALL ( 3141 calls) cdiaghg:inve : 3.61s CPU 2.09s WALL ( 3141 calls) cdiaghg:para : 6.91s CPU 3.78s WALL ( 6282 calls) Called by h_psi: h_psi:vloc : 175.22s CPU 93.94s WALL ( 3193 calls) h_psi:vnl : 38.85s CPU 20.19s WALL ( 3193 calls) add_vuspsi : 20.27s CPU 10.53s WALL ( 3193 calls) General routines calbec : 25.11s CPU 13.00s WALL ( 3869 calls) fft : 0.38s CPU 0.19s WALL ( 418 calls) ffts : 0.08s CPU 0.04s WALL ( 108 calls) fftw : 195.87s CPU 105.06s WALL ( 736148 calls) interpolate : 0.18s CPU 0.09s WALL ( 108 calls) Parallel routines fft_scatter : 97.16s CPU 51.97s WALL ( 736674 calls) PWSCF : 7m32.84s CPU 4m10.12s WALL This run was terminated on: 2:38:12 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=