Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 3 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 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized 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 115 50 14 4272 1212 193 Max 116 51 15 4276 1233 196 Sum 4167 1815 533 153877 44061 7027 bravais-lattice index = 14 lattice parameter (alat) = 11.1183 a.u. unit-cell volume = 1011.8170 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 433.0000 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)= 11.118322 celldm(2)= 1.000000 celldm(3)= 0.762242 celldm(4)= 0.103091 celldm(5)= 0.103091 celldm(6)= -0.204012 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.204012 0.978968 0.000000 ) a(3) = ( 0.078581 0.096645 0.751996 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.208395 -0.131278 ) b(2) = ( 0.000000 1.021483 -0.131278 ) b(3) = ( 0.000000 0.000000 1.329794 ) 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 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) Pt 10.00 195.08400 Pt( 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= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2659588), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5319177), wk = 0.0250000 k( 4) = ( 0.0000000 0.2553709 -0.0328196), wk = 0.0250000 k( 5) = ( 0.0000000 0.2553709 0.2331392), wk = 0.0250000 k( 6) = ( 0.0000000 0.2553709 0.4990981), wk = 0.0250000 k( 7) = ( 0.0000000 0.2553709 -0.5647373), wk = 0.0250000 k( 8) = ( 0.0000000 0.2553709 -0.2987784), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5107417 0.0656392), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5107417 0.3315980), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5107417 0.5975569), wk = 0.0250000 k( 12) = ( 0.2500000 0.0520987 -0.0328196), wk = 0.0250000 k( 13) = ( 0.2500000 0.0520987 0.2331392), wk = 0.0250000 k( 14) = ( 0.2500000 0.0520987 0.4990981), wk = 0.0250000 k( 15) = ( 0.2500000 0.0520987 -0.5647373), wk = 0.0250000 k( 16) = ( 0.2500000 0.0520987 -0.2987784), wk = 0.0250000 k( 17) = ( 0.2500000 0.3074695 -0.0656392), wk = 0.0250000 k( 18) = ( 0.2500000 0.3074695 0.2003196), wk = 0.0250000 k( 19) = ( 0.2500000 0.3074695 0.4662785), wk = 0.0250000 k( 20) = ( 0.2500000 0.3074695 -0.5975569), wk = 0.0250000 k( 21) = ( 0.2500000 0.3074695 -0.3315980), wk = 0.0250000 k( 22) = ( 0.2500000 -0.4586430 0.0328196), wk = 0.0250000 k( 23) = ( 0.2500000 -0.4586430 0.2987784), wk = 0.0250000 k( 24) = ( 0.2500000 -0.4586430 0.5647373), wk = 0.0250000 k( 25) = ( 0.2500000 -0.4586430 -0.4990981), wk = 0.0250000 k( 26) = ( 0.2500000 -0.4586430 -0.2331392), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2032722 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2032722 0.2659588), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2032722 0.5319177), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2032722 -0.5319177), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2032722 -0.2659588), wk = 0.0250000 k( 32) = ( -0.5000000 -0.1041973 0.0656392), wk = 0.0125000 k( 33) = ( -0.5000000 -0.1041973 0.3315980), wk = 0.0250000 k( 34) = ( -0.5000000 -0.1041973 0.5975569), wk = 0.0250000 k( 35) = ( -0.5000000 0.1511735 0.0328196), wk = 0.0250000 k( 36) = ( -0.5000000 0.1511735 0.2987784), wk = 0.0250000 k( 37) = ( -0.5000000 0.1511735 0.5647373), wk = 0.0250000 k( 38) = ( -0.5000000 0.1511735 -0.4990981), wk = 0.0250000 k( 39) = ( -0.5000000 0.1511735 -0.2331392), wk = 0.0250000 k( 40) = ( -0.5000000 -0.6149390 0.1312784), wk = 0.0125000 k( 41) = ( -0.5000000 -0.6149390 0.3972372), wk = 0.0250000 k( 42) = ( -0.5000000 -0.6149390 0.6631961), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 153877 G-vectors FFT dimensions: ( 75, 75, 60) Smooth grid: 44061 G-vectors FFT dimensions: ( 50, 50, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 322, 72) NL pseudopotentials 0.39 Mb ( 161, 158) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 4276) G-vector shells 0.03 Mb ( 4073) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.42 Mb ( 322, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.35 Mb ( 158, 2, 72) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 59.99974, renormalised to 60.00000 Starting wfc are 94 randomized atomic wfcs total cpu time spent up to now is 7.9 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 = 3.3 total cpu time spent up to now is 20.0 secs total energy = -281.86813504 Ry Harris-Foulkes estimate = -283.93541520 Ry estimated scf accuracy < 2.86539786 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-03, avg # of iterations = 3.0 total cpu time spent up to now is 33.5 secs total energy = -281.84987476 Ry Harris-Foulkes estimate = -284.50384053 Ry estimated scf accuracy < 6.00818227 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-03, avg # of iterations = 3.6 total cpu time spent up to now is 44.5 secs total energy = -283.06648642 Ry Harris-Foulkes estimate = -283.22073806 Ry estimated scf accuracy < 0.33675797 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-04, avg # of iterations = 3.9 total cpu time spent up to now is 58.3 secs total energy = -283.18751529 Ry Harris-Foulkes estimate = -283.21695717 Ry estimated scf accuracy < 0.06696694 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 3.0 total cpu time spent up to now is 68.8 secs total energy = -283.19690745 Ry Harris-Foulkes estimate = -283.20046802 Ry estimated scf accuracy < 0.00866802 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 5.0 total cpu time spent up to now is 84.2 secs total energy = -283.19981959 Ry Harris-Foulkes estimate = -283.20173834 Ry estimated scf accuracy < 0.00418690 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-06, avg # of iterations = 2.4 total cpu time spent up to now is 94.4 secs total energy = -283.20036282 Ry Harris-Foulkes estimate = -283.20052589 Ry estimated scf accuracy < 0.00037065 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-07, avg # of iterations = 4.2 total cpu time spent up to now is 110.0 secs total energy = -283.20070697 Ry Harris-Foulkes estimate = -283.20082418 Ry estimated scf accuracy < 0.00037119 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-07, avg # of iterations = 1.0 total cpu time spent up to now is 118.9 secs total energy = -283.20069035 Ry Harris-Foulkes estimate = -283.20073171 Ry estimated scf accuracy < 0.00012409 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 3.0 total cpu time spent up to now is 131.0 secs total energy = -283.20072672 Ry Harris-Foulkes estimate = -283.20072890 Ry estimated scf accuracy < 0.00000482 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-09, avg # of iterations = 3.0 total cpu time spent up to now is 142.3 secs total energy = -283.20072731 Ry Harris-Foulkes estimate = -283.20072870 Ry estimated scf accuracy < 0.00000413 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-09, avg # of iterations = 1.1 total cpu time spent up to now is 151.2 secs total energy = -283.20072790 Ry Harris-Foulkes estimate = -283.20072797 Ry estimated scf accuracy < 0.00000035 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-10, avg # of iterations = 4.0 total cpu time spent up to now is 164.6 secs total energy = -283.20072803 Ry Harris-Foulkes estimate = -283.20072818 Ry estimated scf accuracy < 0.00000060 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-10, avg # of iterations = 1.0 total cpu time spent up to now is 173.7 secs total energy = -283.20072802 Ry Harris-Foulkes estimate = -283.20072806 Ry estimated scf accuracy < 0.00000015 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-10, avg # of iterations = 3.0 total cpu time spent up to now is 185.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5491 PWs) bands (ev): -24.2231 -24.2231 -21.3514 -21.3514 -19.7431 -19.7431 -16.8936 -16.8936 -16.5754 -16.5754 -16.3816 -16.3816 -8.8214 -8.8214 -7.6849 -7.6849 -6.4813 -6.4813 -6.4187 -6.4187 -6.1194 -6.1194 -6.0516 -6.0516 -5.6306 -5.6306 -5.5312 -5.5312 -4.7567 -4.7567 -4.5371 -4.5371 -4.1550 -4.1550 -4.0748 -4.0748 -3.8925 -3.8925 -1.3616 -1.3616 -0.3732 -0.3732 0.1660 0.1660 0.4028 0.4028 0.4950 0.4950 0.7140 0.7140 0.9713 0.9713 1.4958 1.4958 1.7161 1.7161 1.8955 1.8955 2.3633 2.3633 4.6436 4.6436 6.0956 6.0956 6.4050 6.4050 8.5690 8.5690 9.2636 9.2636 10.7134 10.7134 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 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 0.2660 ( 5504 PWs) bands (ev): -24.2189 -24.2188 -21.3462 -21.3461 -19.7533 -19.7533 -16.9207 -16.9201 -16.5538 -16.5533 -16.3764 -16.3761 -8.8104 -8.8048 -7.6546 -7.6496 -6.5078 -6.4901 -6.3920 -6.3710 -6.1950 -6.1807 -6.1454 -6.1340 -5.6542 -5.6467 -5.5675 -5.5574 -4.8257 -4.8168 -4.4765 -4.4499 -4.2225 -4.1920 -3.9541 -3.9480 -3.9336 -3.8828 -1.4158 -1.4091 -0.2675 -0.2577 0.1472 0.1900 0.3879 0.4487 0.5638 0.5925 0.7301 0.7730 0.9194 0.9597 1.4439 1.4974 1.7783 1.8340 1.9122 1.9408 2.3714 2.3749 4.5786 4.6008 6.2053 6.2473 6.3212 6.3585 8.1334 8.1694 9.7112 9.7800 10.9445 10.9476 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 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 0.5319 ( 5509 PWs) bands (ev): -24.2119 -24.2119 -21.3377 -21.3376 -19.7699 -19.7699 -16.9549 -16.9545 -16.5391 -16.5388 -16.3557 -16.3555 -8.7901 -8.7866 -7.5878 -7.5842 -6.4916 -6.4823 -6.4067 -6.4028 -6.3245 -6.3226 -6.2450 -6.2393 -5.6757 -5.6710 -5.5574 -5.5539 -4.9516 -4.9488 -4.2991 -4.2796 -4.1446 -4.1238 -4.0126 -4.0028 -3.9557 -3.9170 -1.4491 -1.4442 -0.0624 -0.0531 0.1363 0.1636 0.4042 0.4387 0.6416 0.6718 0.7904 0.8158 0.9040 0.9118 1.4506 1.4832 1.9020 1.9398 2.0507 2.0709 2.3806 2.3833 4.5077 4.5213 6.0314 6.0396 6.6443 6.6658 7.6191 7.6377 10.1519 10.1702 10.7867 10.8271 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 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 0.2554-0.0328 ( 5509 PWs) bands (ev): -24.2227 -24.2226 -21.3511 -21.3509 -19.7433 -19.7432 -16.9093 -16.9088 -16.5619 -16.5615 -16.3832 -16.3827 -8.8248 -8.8208 -7.6534 -7.6501 -6.5076 -6.4962 -6.3791 -6.3627 -6.1921 -6.1874 -6.0920 -6.0897 -5.6485 -5.6349 -5.5032 -5.4922 -4.7579 -4.7535 -4.4949 -4.4849 -4.1733 -4.1417 -4.0273 -3.9943 -3.9193 -3.9124 -1.4357 -1.4338 -0.3623 -0.3525 0.1281 0.1598 0.3712 0.4181 0.5052 0.5324 0.7174 0.7465 0.9571 0.9814 1.4400 1.4750 1.6983 1.7283 1.8909 1.8991 2.2336 2.2481 4.7844 4.8048 6.2990 6.3080 6.4175 6.4280 8.6005 8.6249 9.1255 9.1482 10.5544 10.5760 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 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 0.2554 0.2331 ( 5512 PWs) bands (ev): -24.2185 -24.2185 -21.3461 -21.3459 -19.7528 -19.7528 -16.9123 -16.9119 -16.5713 -16.5711 -16.3722 -16.3719 -8.8236 -8.8217 -7.6327 -7.6312 -6.4921 -6.4847 -6.3429 -6.3356 -6.2001 -6.1944 -6.1132 -6.1066 -5.7432 -5.7348 -5.4645 -5.4537 -4.8295 -4.8244 -4.5146 -4.4995 -4.2234 -4.1866 -4.0079 -3.9881 -3.9545 -3.9273 -1.3815 -1.3765 -0.2306 -0.2228 0.1416 0.1511 0.3822 0.4428 0.5727 0.6072 0.7272 0.7677 0.9493 1.0168 1.4546 1.4948 1.7690 1.8181 1.9046 1.9396 2.2408 2.2581 4.7308 4.7346 6.1585 6.1897 6.3660 6.3937 8.1448 8.1829 9.8672 9.9494 10.2951 10.3110 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 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 0.2554 0.4991 ( 5502 PWs) bands (ev): -24.2117 -24.2117 -21.3377 -21.3376 -19.7690 -19.7689 -16.9428 -16.9425 -16.5529 -16.5525 -16.3601 -16.3600 -8.8043 -8.8005 -7.5990 -7.5958 -6.4733 -6.4626 -6.3493 -6.3336 -6.3218 -6.3199 -6.1653 -6.1618 -5.7750 -5.7680 -5.4665 -5.4602 -4.9467 -4.9418 -4.4374 -4.4168 -4.2215 -4.2055 -4.0484 -4.0349 -3.8837 -3.8474 -1.4068 -1.4029 -0.0198 -0.0118 0.1202 0.1509 0.3883 0.4400 0.6469 0.6896 0.8256 0.8540 0.9093 0.9879 1.4338 1.4855 1.8471 1.8857 2.0327 2.0660 2.2967 2.3082 4.6307 4.6368 5.9904 6.0018 6.5122 6.5387 7.6459 7.6766 10.1381 10.1588 10.5570 10.6029 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 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 0.2554-0.5647 ( 5500 PWs) bands (ev): -24.2116 -24.2116 -21.3375 -21.3373 -19.7695 -19.7695 -16.9529 -16.9528 -16.5474 -16.5474 -16.3536 -16.3533 -8.7934 -8.7914 -7.6022 -7.6006 -6.5120 -6.5060 -6.3719 -6.3661 -6.2782 -6.2726 -6.2424 -6.2379 -5.6924 -5.6889 -5.5130 -5.5097 -4.9414 -4.9400 -4.3277 -4.3240 -4.1345 -4.1150 -4.0499 -4.0405 -3.9629 -3.9428 -1.4374 -1.4335 -0.0446 -0.0290 0.1227 0.1646 0.3872 0.4274 0.6548 0.6665 0.7839 0.8634 0.8898 0.9350 1.4203 1.4769 1.8855 1.9060 2.0335 2.0435 2.3108 2.3166 4.6334 4.6515 5.9798 5.9893 6.7048 6.7166 7.6903 7.7068 10.0967 10.1109 10.3221 10.3436 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 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 0.2554-0.2988 ( 5502 PWs) bands (ev): -24.2184 -24.2184 -21.3458 -21.3456 -19.7536 -19.7535 -16.9356 -16.9351 -16.5443 -16.5438 -16.3736 -16.3731 -8.8062 -8.8013 -7.6387 -7.6339 -6.5392 -6.5267 -6.3344 -6.3177 -6.2927 -6.2876 -6.1366 -6.1344 -5.6550 -5.6441 -5.5325 -5.5218 -4.8244 -4.8225 -4.4045 -4.3894 -4.1499 -4.1335 -3.9814 -3.9670 -3.9391 -3.9157 -1.4787 -1.4713 -0.2624 -0.2482 0.1209 0.1831 0.3700 0.4322 0.5962 0.6216 0.7038 0.7943 0.9017 0.9199 1.3969 1.4704 1.7699 1.8187 1.9261 1.9459 2.2720 2.2809 4.7218 4.7531 6.1695 6.1910 6.6342 6.6470 8.2766 8.2926 9.3382 9.3686 10.6490 10.7107 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 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 = 0.0000-0.5107 0.0656 ( 5496 PWs) bands (ev): -24.2222 -24.2222 -21.3505 -21.3505 -19.7433 -19.7433 -16.9234 -16.9234 -16.5492 -16.5492 -16.3842 -16.3842 -8.8252 -8.8252 -7.6134 -7.6134 -6.5016 -6.5016 -6.3301 -6.3301 -6.2862 -6.2862 -6.1220 -6.1220 -5.6223 -5.6223 -5.4936 -5.4936 -4.7582 -4.7582 -4.4436 -4.4436 -4.1445 -4.1445 -3.9741 -3.9741 -3.9217 -3.9217 -1.5030 -1.5030 -0.3491 -0.3491 0.1148 0.1148 0.3831 0.3831 0.5545 0.5545 0.7389 0.7389 0.9637 0.9637 1.4294 1.4294 1.7396 1.7396 1.9049 1.9049 2.0946 2.0946 4.9503 4.9503 6.2722 6.2722 6.6956 6.6956 8.6776 8.6776 8.9669 8.9669 10.4403 10.4403 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 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 = 0.0000-0.5107 0.3316 ( 5515 PWs) bands (ev): -24.2181 -24.2180 -21.3455 -21.3455 -19.7530 -19.7530 -16.9280 -16.9277 -16.5610 -16.5609 -16.3693 -16.3690 -8.8193 -8.8191 -7.6152 -7.6144 -6.5184 -6.5107 -6.3077 -6.3054 -6.2338 -6.2298 -6.1843 -6.1809 -5.6709 -5.6698 -5.4777 -5.4768 -4.8235 -4.8221 -4.4436 -4.4339 -4.1205 -4.1123 -4.0384 -4.0233 -3.9757 -3.9703 -1.4458 -1.4402 -0.2255 -0.2194 0.1152 0.1438 0.3727 0.4186 0.6146 0.6302 0.7232 0.7676 0.9442 0.9694 1.4182 1.4574 1.7810 1.8154 1.9427 1.9594 2.1140 2.1285 4.8766 4.8892 6.1396 6.1494 6.6636 6.6655 8.2805 8.3037 9.3975 9.4079 10.2354 10.3271 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 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 = 0.0000-0.5107 0.5976 ( 5507 PWs) bands (ev): -24.2113 -24.2113 -21.3374 -21.3374 -19.7686 -19.7686 -16.9406 -16.9405 -16.5613 -16.5612 -16.3581 -16.3579 -8.8067 -8.8065 -7.6118 -7.6112 -6.4941 -6.4878 -6.3222 -6.3201 -6.2599 -6.2582 -6.1554 -6.1495 -5.7945 -5.7924 -5.4149 -5.4121 -4.9387 -4.9366 -4.4588 -4.4507 -4.2294 -4.2222 -4.0802 -4.0717 -3.8820 -3.8750 -1.3947 -1.3914 -0.0035 0.0079 0.1224 0.1409 0.3899 0.4137 0.6610 0.6856 0.8329 0.8670 0.9499 0.9754 1.4325 1.4588 1.8321 1.8453 2.0603 2.0700 2.1849 2.2007 4.7640 4.7724 5.9224 5.9282 6.6225 6.6243 7.6789 7.6849 10.0656 10.0896 10.2390 10.2869 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 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 = 0.2500 0.0521-0.0328 ( 5509 PWs) bands (ev): -24.2227 -24.2226 -21.3511 -21.3509 -19.7433 -19.7432 -16.9093 -16.9088 -16.5619 -16.5615 -16.3832 -16.3827 -8.8248 -8.8208 -7.6534 -7.6501 -6.5076 -6.4962 -6.3791 -6.3627 -6.1920 -6.1874 -6.0921 -6.0897 -5.6485 -5.6349 -5.5032 -5.4922 -4.7579 -4.7535 -4.4949 -4.4848 -4.1733 -4.1417 -4.0273 -3.9943 -3.9193 -3.9124 -1.4357 -1.4338 -0.3623 -0.3525 0.1282 0.1598 0.3712 0.4181 0.5052 0.5324 0.7174 0.7465 0.9571 0.9814 1.4400 1.4750 1.6983 1.7283 1.8909 1.8991 2.2335 2.2481 4.7844 4.8048 6.2990 6.3080 6.4175 6.4280 8.6005 8.6249 9.1255 9.1482 10.5544 10.5760 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 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 = 0.2500 0.0521 0.2331 ( 5512 PWs) bands (ev): -24.2185 -24.2185 -21.3461 -21.3459 -19.7528 -19.7528 -16.9123 -16.9119 -16.5713 -16.5711 -16.3722 -16.3719 -8.8236 -8.8217 -7.6327 -7.6312 -6.4921 -6.4847 -6.3428 -6.3356 -6.2001 -6.1944 -6.1131 -6.1066 -5.7432 -5.7348 -5.4645 -5.4537 -4.8295 -4.8244 -4.5146 -4.4995 -4.2234 -4.1866 -4.0079 -3.9881 -3.9545 -3.9273 -1.3815 -1.3765 -0.2306 -0.2228 0.1416 0.1511 0.3822 0.4428 0.5727 0.6072 0.7272 0.7677 0.9493 1.0168 1.4546 1.4948 1.7690 1.8182 1.9046 1.9396 2.2408 2.2581 4.7308 4.7346 6.1585 6.1898 6.3660 6.3937 8.1448 8.1829 9.8672 9.9494 10.2951 10.3110 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 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 = 0.2500 0.0521 0.4991 ( 5502 PWs) bands (ev): -24.2117 -24.2117 -21.3377 -21.3376 -19.7690 -19.7689 -16.9428 -16.9425 -16.5529 -16.5525 -16.3601 -16.3600 -8.8043 -8.8005 -7.5990 -7.5958 -6.4734 -6.4626 -6.3492 -6.3335 -6.3218 -6.3200 -6.1653 -6.1618 -5.7750 -5.7680 -5.4665 -5.4602 -4.9467 -4.9418 -4.4375 -4.4169 -4.2215 -4.2054 -4.0484 -4.0349 -3.8837 -3.8474 -1.4068 -1.4029 -0.0198 -0.0118 0.1202 0.1509 0.3883 0.4400 0.6469 0.6896 0.8256 0.8540 0.9093 0.9879 1.4338 1.4855 1.8471 1.8858 2.0327 2.0660 2.2967 2.3082 4.6307 4.6368 5.9904 6.0018 6.5122 6.5387 7.6459 7.6766 10.1381 10.1588 10.5570 10.6029 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 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 = 0.2500 0.0521-0.5647 ( 5500 PWs) bands (ev): -24.2116 -24.2116 -21.3375 -21.3373 -19.7695 -19.7695 -16.9529 -16.9528 -16.5474 -16.5474 -16.3536 -16.3533 -8.7934 -8.7914 -7.6022 -7.6006 -6.5120 -6.5060 -6.3719 -6.3661 -6.2781 -6.2726 -6.2424 -6.2379 -5.6924 -5.6889 -5.5130 -5.5097 -4.9414 -4.9400 -4.3277 -4.3241 -4.1344 -4.1150 -4.0499 -4.0406 -3.9629 -3.9428 -1.4374 -1.4335 -0.0446 -0.0290 0.1227 0.1646 0.3872 0.4274 0.6548 0.6665 0.7839 0.8634 0.8898 0.9351 1.4203 1.4770 1.8856 1.9060 2.0335 2.0434 2.3107 2.3166 4.6334 4.6515 5.9798 5.9893 6.7048 6.7166 7.6903 7.7068 10.0967 10.1109 10.3221 10.3436 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 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 = 0.2500 0.0521-0.2988 ( 5502 PWs) bands (ev): -24.2184 -24.2184 -21.3458 -21.3456 -19.7536 -19.7535 -16.9356 -16.9351 -16.5443 -16.5438 -16.3736 -16.3731 -8.8062 -8.8013 -7.6387 -7.6339 -6.5392 -6.5267 -6.3344 -6.3177 -6.2927 -6.2876 -6.1366 -6.1344 -5.6550 -5.6441 -5.5324 -5.5217 -4.8245 -4.8225 -4.4045 -4.3894 -4.1499 -4.1335 -3.9815 -3.9670 -3.9391 -3.9157 -1.4787 -1.4713 -0.2624 -0.2482 0.1209 0.1831 0.3700 0.4322 0.5962 0.6216 0.7038 0.7943 0.9018 0.9199 1.3969 1.4704 1.7700 1.8187 1.9261 1.9459 2.2720 2.2809 4.7218 4.7531 6.1695 6.1910 6.6342 6.6470 8.2766 8.2926 9.3382 9.3686 10.6490 10.7108 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 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 = 0.2500 0.3075-0.0656 ( 5510 PWs) bands (ev): -24.2223 -24.2222 -21.3507 -21.3502 -19.7434 -19.7433 -16.9234 -16.9226 -16.5511 -16.5503 -16.3839 -16.3829 -8.8291 -8.8215 -7.6475 -7.6411 -6.5196 -6.5087 -6.3193 -6.3028 -6.1588 -6.1534 -6.1044 -6.0975 -5.7821 -5.7686 -5.4546 -5.4450 -4.7514 -4.7462 -4.4622 -4.4465 -4.1816 -4.1482 -3.9797 -3.9585 -3.9437 -3.9031 -1.5187 -1.5039 -0.3540 -0.3434 0.0572 0.1251 0.3523 0.4044 0.5064 0.5574 0.6579 0.7091 0.9066 0.9597 1.3961 1.4354 1.7397 1.7624 1.9126 1.9243 2.3247 2.3277 4.9187 4.9638 6.2618 6.2942 6.5298 6.5458 8.7213 8.7578 8.9546 8.9700 10.4705 10.4857 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 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 = 0.2500 0.3075 0.2003 ( 5514 PWs) bands (ev): -24.2182 -24.2182 -21.3461 -21.3457 -19.7520 -19.7519 -16.9075 -16.9071 -16.5602 -16.5599 -16.3952 -16.3946 -8.8518 -8.8475 -7.6023 -7.5989 -6.4438 -6.4364 -6.3035 -6.2914 -6.1945 -6.1934 -6.0470 -6.0388 -5.8410 -5.8317 -5.4344 -5.4269 -4.8188 -4.8151 -4.5467 -4.5337 -4.1691 -4.1568 -4.0343 -4.0297 -4.0093 -3.9877 -1.4793 -1.4771 -0.2021 -0.1976 0.0781 0.1033 0.3541 0.4148 0.5894 0.6328 0.6948 0.7221 0.9543 1.0416 1.4575 1.4798 1.7911 1.8660 1.8837 1.9594 2.3190 2.3251 4.8725 4.8878 6.1633 6.2135 6.3381 6.3884 8.2190 8.2567 9.6202 9.6343 10.4208 10.5082 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 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 = 0.2500 0.3075 0.4663 ( 5516 PWs) bands (ev): -24.2115 -24.2114 -21.3378 -21.3375 -19.7679 -19.7679 -16.9286 -16.9284 -16.5614 -16.5610 -16.3728 -16.3727 -8.8515 -8.8470 -7.5374 -7.5342 -6.4266 -6.4235 -6.3097 -6.3057 -6.2833 -6.2708 -6.1650 -6.1543 -5.7832 -5.7777 -5.4819 -5.4711 -4.9092 -4.8996 -4.5198 -4.4867 -4.2868 -4.2648 -4.0785 -4.0680 -3.9024 -3.8530 -1.4150 -1.4065 0.0184 0.0211 0.0861 0.1075 0.3491 0.4163 0.6223 0.6557 0.8338 0.8623 0.9044 1.0468 1.4283 1.4924 1.8247 1.8735 2.0674 2.1125 2.3319 2.3365 4.7469 4.7513 5.9878 6.0194 6.3775 6.4147 7.6484 7.6772 10.2942 10.3020 10.3636 10.3904 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 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 = 0.2500 0.3075-0.5976 ( 5492 PWs) bands (ev): -24.2113 -24.2112 -21.3372 -21.3369 -19.7692 -19.7692 -16.9521 -16.9520 -16.5612 -16.5608 -16.3443 -16.3441 -8.8280 -8.8235 -7.5414 -7.5386 -6.5164 -6.5098 -6.3506 -6.3427 -6.2708 -6.2658 -6.2555 -6.2459 -5.6805 -5.6785 -5.5127 -5.5093 -4.9510 -4.9446 -4.3450 -4.3295 -4.2481 -4.2139 -4.0795 -4.0734 -3.8886 -3.8386 -1.3764 -1.3724 -0.0271 -0.0101 0.0975 0.1327 0.3771 0.4084 0.5884 0.6412 0.7615 0.8468 0.8894 0.9466 1.3955 1.4595 1.8939 1.9029 2.0592 2.0901 2.3346 2.3375 4.7340 4.7546 5.9596 5.9710 6.5852 6.6138 7.7441 7.7702 9.8166 9.8407 10.1470 10.1825 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 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 = 0.2500 0.3075-0.3316 ( 5480 PWs) bands (ev): -24.2180 -24.2179 -21.3452 -21.3448 -19.7541 -19.7540 -16.9467 -16.9462 -16.5624 -16.5621 -16.3453 -16.3447 -8.8148 -8.8100 -7.6190 -7.6147 -6.5498 -6.5399 -6.3064 -6.3010 -6.2646 -6.2549 -6.1884 -6.1831 -5.6894 -5.6818 -5.5252 -5.5160 -4.8169 -4.8158 -4.3412 -4.3325 -4.0999 -4.0934 -4.0492 -4.0022 -3.9654 -3.9337 -1.4160 -1.4027 -0.2542 -0.2422 0.0755 0.1396 0.3633 0.4100 0.5691 0.5894 0.6344 0.7693 0.8135 0.8814 1.3671 1.4380 1.8150 1.8525 1.9744 1.9787 2.3260 2.3281 4.8393 4.8864 6.1159 6.1476 6.7108 6.7130 8.3786 8.3844 9.2704 9.2864 10.0003 10.0923 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 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 = 0.2500-0.4586 0.0328 ( 5511 PWs) bands (ev): -24.2219 -24.2218 -21.3494 -21.3492 -19.7442 -19.7441 -16.9329 -16.9325 -16.5734 -16.5731 -16.3528 -16.3523 -8.8313 -8.8276 -7.6100 -7.6069 -6.5177 -6.5139 -6.2823 -6.2722 -6.2460 -6.2370 -6.1583 -6.1543 -5.6979 -5.6929 -5.5027 -5.4970 -4.7642 -4.7629 -4.4152 -4.4090 -4.1238 -4.1068 -3.9981 -3.9815 -3.9270 -3.9143 -1.4134 -1.3986 -0.3806 -0.3728 0.0401 0.0786 0.3256 0.3799 0.4978 0.5190 0.6486 0.7044 0.8967 0.9290 1.3859 1.4113 1.7892 1.8087 1.9369 1.9481 2.2003 2.2121 5.0477 5.0710 6.2684 6.2847 6.7110 6.7173 8.4450 8.4576 8.8401 8.8724 10.0734 10.0816 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 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 = 0.2500-0.4586 0.2988 ( 5508 PWs) bands (ev): -24.2178 -24.2178 -21.3450 -21.3448 -19.7526 -19.7526 -16.9253 -16.9249 -16.5532 -16.5528 -16.3867 -16.3861 -8.8477 -8.8435 -7.5822 -7.5789 -6.4482 -6.4438 -6.3141 -6.3044 -6.2033 -6.2020 -6.1766 -6.1690 -5.7074 -5.7032 -5.4811 -5.4769 -4.8244 -4.8177 -4.4938 -4.4823 -4.1933 -4.1564 -3.9984 -3.9867 -3.9604 -3.9242 -1.5067 -1.4967 -0.2436 -0.2350 0.0559 0.0788 0.3416 0.3919 0.5920 0.6384 0.6695 0.7226 0.9602 0.9979 1.4223 1.4496 1.8187 1.8617 1.9234 1.9675 2.2277 2.2350 4.9942 5.0052 6.1718 6.1780 6.6226 6.6271 8.2620 8.2842 9.1226 9.1325 10.4246 10.4319 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 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 = 0.2500-0.4586 0.5647 ( 5509 PWs) bands (ev): -24.2112 -24.2111 -21.3371 -21.3369 -19.7677 -19.7677 -16.9276 -16.9276 -16.5548 -16.5547 -16.3860 -16.3858 -8.8568 -8.8550 -7.5468 -7.5452 -6.4150 -6.4120 -6.3406 -6.3358 -6.2471 -6.2449 -6.1022 -6.1012 -5.7669 -5.7641 -5.4745 -5.4722 -4.9067 -4.9060 -4.5176 -4.5105 -4.2268 -4.2049 -4.0497 -4.0427 -3.9866 -3.9585 -1.4721 -1.4694 -0.0254 -0.0136 0.0700 0.0929 0.3484 0.3889 0.6243 0.6640 0.8348 0.8406 0.9617 1.0342 1.4455 1.4720 1.8244 1.8528 2.0710 2.0959 2.2734 2.2872 4.8731 4.8830 5.9731 5.9846 6.5616 6.5700 7.6405 7.6507 10.0941 10.1027 10.6488 10.6731 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 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 = 0.2500-0.4586-0.4991 ( 5524 PWs) bands (ev): -24.2111 -24.2111 -21.3367 -21.3366 -19.7685 -19.7685 -16.9408 -16.9407 -16.5621 -16.5618 -16.3621 -16.3621 -8.8437 -8.8404 -7.5480 -7.5458 -6.4810 -6.4726 -6.3259 -6.3231 -6.2673 -6.2650 -6.1625 -6.1529 -5.7203 -5.7170 -5.4786 -5.4776 -4.9270 -4.9200 -4.4729 -4.4615 -4.2893 -4.2572 -4.0528 -4.0435 -3.8782 -3.8407 -1.4074 -1.3982 -0.0375 -0.0252 0.0793 0.0988 0.3630 0.3950 0.5966 0.6648 0.7915 0.8553 0.9267 0.9959 1.4146 1.4527 1.8493 1.8608 2.0771 2.0949 2.2704 2.2746 4.8577 4.8699 5.9506 5.9579 6.5990 6.6150 7.6651 7.6701 9.8647 9.9073 10.3134 10.3264 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 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 = 0.2500-0.4586-0.2331 ( 5499 PWs) bands (ev): -24.2177 -24.2177 -21.3443 -21.3442 -19.7540 -19.7539 -16.9412 -16.9409 -16.5790 -16.5789 -16.3387 -16.3384 -8.8279 -8.8263 -7.5905 -7.5901 -6.5331 -6.5237 -6.2946 -6.2913 -6.2542 -6.2473 -6.1918 -6.1867 -5.6593 -5.6574 -5.5270 -5.5242 -4.8386 -4.8359 -4.3964 -4.3854 -4.1686 -4.1425 -4.0270 -4.0078 -3.9244 -3.8927 -1.3356 -1.3338 -0.2591 -0.2511 0.0674 0.0885 0.3447 0.3996 0.5368 0.5830 0.6458 0.7419 0.8723 0.9240 1.3825 1.4227 1.8507 1.8684 1.9692 1.9795 2.2111 2.2268 4.9663 4.9908 6.1339 6.1485 6.6962 6.7040 8.1368 8.1491 9.3922 9.4396 10.0028 10.0314 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 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 = 0.2500-0.2033-0.0000 ( 5519 PWs) bands (ev): -24.2223 -24.2223 -21.3498 -21.3498 -19.7441 -19.7440 -16.9192 -16.9188 -16.5830 -16.5830 -16.3534 -16.3529 -8.8263 -8.8263 -7.6169 -7.6169 -6.5358 -6.5351 -6.3475 -6.3469 -6.2062 -6.2049 -6.1419 -6.1419 -5.5956 -5.5927 -5.5463 -5.5449 -4.7689 -4.7684 -4.4482 -4.4454 -4.1024 -4.0975 -4.0555 -4.0515 -3.9022 -3.9016 -1.3333 -1.3316 -0.3933 -0.3801 0.1148 0.1261 0.3312 0.4131 0.4750 0.5068 0.7114 0.7453 0.9628 0.9717 1.4146 1.4549 1.6975 1.7470 1.9073 1.9223 2.1280 2.1535 4.9103 4.9112 6.3183 6.3194 6.5568 6.5581 8.4174 8.4222 9.0089 9.0301 10.1027 10.1067 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 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 = 0.2500-0.2033 0.2660 ( 5516 PWs) bands (ev): -24.2182 -24.2182 -21.3450 -21.3449 -19.7535 -19.7534 -16.9298 -16.9294 -16.5638 -16.5638 -16.3643 -16.3640 -8.8186 -8.8183 -7.6118 -7.6109 -6.5183 -6.5060 -6.3339 -6.3240 -6.2679 -6.2650 -6.1422 -6.1384 -5.6499 -5.6455 -5.5075 -5.5017 -4.8411 -4.8403 -4.4651 -4.4548 -4.1863 -4.1837 -3.9806 -3.9625 -3.8990 -3.8939 -1.4030 -1.3986 -0.2723 -0.2585 0.1063 0.1365 0.3526 0.4297 0.5708 0.5987 0.7259 0.7718 0.9642 0.9828 1.4125 1.4651 1.7762 1.8236 1.8886 1.9235 2.1886 2.2051 4.8471 4.8579 6.1833 6.1911 6.6064 6.6115 8.1289 8.1538 9.3883 9.4329 10.3466 10.3642 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 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 = 0.2500-0.2033 0.5319 ( 5500 PWs) bands (ev): -24.2114 -24.2114 -21.3370 -21.3370 -19.7688 -19.7688 -16.9418 -16.9417 -16.5468 -16.5467 -16.3727 -16.3727 -8.8094 -8.8092 -7.6075 -7.6070 -6.4549 -6.4429 -6.3682 -6.3611 -6.2683 -6.2584 -6.1769 -6.1726 -5.7105 -5.7062 -5.4879 -5.4870 -4.9307 -4.9285 -4.4462 -4.4393 -4.1818 -4.1648 -4.0248 -4.0145 -3.9439 -3.9349 -1.4657 -1.4634 -0.0605 -0.0468 0.0933 0.1406 0.3731 0.4212 0.6529 0.7044 0.8242 0.8507 0.9647 0.9761 1.4310 1.4725 1.8478 1.8755 1.9782 1.9973 2.2948 2.2974 4.7514 4.7658 5.9856 5.9934 6.6751 6.6818 7.6492 7.6582 10.0664 10.0955 10.6004 10.6144 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 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 = 0.2500-0.2033-0.5319 ( 5500 PWs) bands (ev): -24.2114 -24.2114 -21.3370 -21.3370 -19.7688 -19.7688 -16.9418 -16.9417 -16.5468 -16.5467 -16.3727 -16.3727 -8.8094 -8.8092 -7.6075 -7.6070 -6.4549 -6.4429 -6.3682 -6.3611 -6.2683 -6.2584 -6.1769 -6.1726 -5.7105 -5.7062 -5.4879 -5.4870 -4.9307 -4.9286 -4.4462 -4.4393 -4.1818 -4.1648 -4.0248 -4.0145 -3.9439 -3.9349 -1.4657 -1.4634 -0.0605 -0.0468 0.0933 0.1406 0.3730 0.4212 0.6529 0.7044 0.8242 0.8507 0.9647 0.9761 1.4310 1.4725 1.8478 1.8755 1.9782 1.9973 2.2948 2.2974 4.7514 4.7658 5.9856 5.9934 6.6751 6.6818 7.6492 7.6582 10.0664 10.0955 10.6004 10.6144 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 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 = 0.2500-0.2033-0.2660 ( 5516 PWs) bands (ev): -24.2182 -24.2182 -21.3450 -21.3449 -19.7535 -19.7534 -16.9298 -16.9295 -16.5638 -16.5638 -16.3643 -16.3640 -8.8186 -8.8183 -7.6118 -7.6109 -6.5183 -6.5060 -6.3340 -6.3241 -6.2679 -6.2650 -6.1422 -6.1384 -5.6499 -5.6455 -5.5074 -5.5017 -4.8411 -4.8403 -4.4651 -4.4548 -4.1863 -4.1838 -3.9806 -3.9625 -3.8990 -3.8939 -1.4030 -1.3986 -0.2723 -0.2585 0.1063 0.1365 0.3526 0.4297 0.5708 0.5987 0.7259 0.7718 0.9642 0.9828 1.4125 1.4651 1.7762 1.8236 1.8887 1.9235 2.1886 2.2051 4.8471 4.8579 6.1833 6.1911 6.6064 6.6115 8.1289 8.1538 9.3883 9.4329 10.3466 10.3642 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 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 =-0.5000-0.1042 0.0656 ( 5496 PWs) bands (ev): -24.2222 -24.2222 -21.3505 -21.3505 -19.7433 -19.7433 -16.9234 -16.9234 -16.5492 -16.5492 -16.3842 -16.3842 -8.8253 -8.8253 -7.6134 -7.6134 -6.5016 -6.5016 -6.3301 -6.3301 -6.2862 -6.2862 -6.1220 -6.1220 -5.6223 -5.6223 -5.4936 -5.4936 -4.7582 -4.7582 -4.4435 -4.4435 -4.1445 -4.1445 -3.9741 -3.9741 -3.9217 -3.9217 -1.5030 -1.5030 -0.3491 -0.3491 0.1148 0.1148 0.3831 0.3831 0.5545 0.5545 0.7389 0.7389 0.9637 0.9637 1.4294 1.4294 1.7396 1.7396 1.9048 1.9048 2.0946 2.0946 4.9503 4.9503 6.2722 6.2722 6.6956 6.6956 8.6776 8.6776 8.9669 8.9669 10.4403 10.4403 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 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 =-0.5000-0.1042 0.3316 ( 5515 PWs) bands (ev): -24.2181 -24.2180 -21.3455 -21.3455 -19.7530 -19.7530 -16.9280 -16.9277 -16.5610 -16.5609 -16.3693 -16.3690 -8.8193 -8.8191 -7.6152 -7.6144 -6.5184 -6.5107 -6.3077 -6.3054 -6.2338 -6.2298 -6.1843 -6.1809 -5.6709 -5.6698 -5.4777 -5.4768 -4.8235 -4.8221 -4.4436 -4.4339 -4.1205 -4.1123 -4.0384 -4.0233 -3.9757 -3.9703 -1.4458 -1.4402 -0.2255 -0.2194 0.1152 0.1438 0.3727 0.4186 0.6146 0.6302 0.7232 0.7676 0.9442 0.9694 1.4182 1.4574 1.7810 1.8154 1.9426 1.9593 2.1140 2.1285 4.8766 4.8892 6.1396 6.1494 6.6636 6.6655 8.2805 8.3037 9.3975 9.4079 10.2354 10.3271 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 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 =-0.5000-0.1042 0.5976 ( 5507 PWs) bands (ev): -24.2113 -24.2113 -21.3374 -21.3374 -19.7686 -19.7686 -16.9406 -16.9405 -16.5613 -16.5612 -16.3581 -16.3579 -8.8067 -8.8065 -7.6118 -7.6112 -6.4941 -6.4878 -6.3222 -6.3201 -6.2599 -6.2582 -6.1554 -6.1495 -5.7945 -5.7924 -5.4149 -5.4121 -4.9387 -4.9366 -4.4589 -4.4508 -4.2294 -4.2222 -4.0802 -4.0717 -3.8819 -3.8750 -1.3947 -1.3914 -0.0035 0.0079 0.1224 0.1409 0.3899 0.4137 0.6610 0.6856 0.8329 0.8670 0.9499 0.9754 1.4325 1.4588 1.8321 1.8453 2.0603 2.0700 2.1849 2.2007 4.7640 4.7724 5.9224 5.9282 6.6225 6.6243 7.6789 7.6849 10.0656 10.0897 10.2390 10.2869 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 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 0.1512 0.0328 ( 5511 PWs) bands (ev): -24.2219 -24.2218 -21.3494 -21.3492 -19.7442 -19.7441 -16.9329 -16.9325 -16.5734 -16.5731 -16.3528 -16.3523 -8.8313 -8.8276 -7.6100 -7.6069 -6.5177 -6.5139 -6.2823 -6.2721 -6.2460 -6.2370 -6.1583 -6.1543 -5.6979 -5.6929 -5.5027 -5.4970 -4.7642 -4.7629 -4.4152 -4.4089 -4.1238 -4.1068 -3.9981 -3.9815 -3.9270 -3.9143 -1.4134 -1.3986 -0.3806 -0.3728 0.0401 0.0787 0.3256 0.3799 0.4978 0.5190 0.6486 0.7044 0.8967 0.9290 1.3859 1.4113 1.7892 1.8088 1.9368 1.9480 2.2003 2.2121 5.0477 5.0710 6.2684 6.2847 6.7110 6.7173 8.4450 8.4576 8.8401 8.8724 10.0734 10.0816 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 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 0.1512 0.2988 ( 5508 PWs) bands (ev): -24.2178 -24.2178 -21.3450 -21.3448 -19.7526 -19.7526 -16.9253 -16.9249 -16.5532 -16.5528 -16.3867 -16.3861 -8.8477 -8.8435 -7.5822 -7.5789 -6.4482 -6.4438 -6.3141 -6.3044 -6.2033 -6.2020 -6.1767 -6.1690 -5.7074 -5.7032 -5.4810 -5.4769 -4.8245 -4.8178 -4.4937 -4.4823 -4.1933 -4.1564 -3.9984 -3.9867 -3.9604 -3.9242 -1.5067 -1.4967 -0.2436 -0.2350 0.0559 0.0788 0.3416 0.3919 0.5920 0.6384 0.6695 0.7226 0.9602 0.9980 1.4223 1.4496 1.8187 1.8618 1.9234 1.9675 2.2277 2.2350 4.9942 5.0052 6.1718 6.1780 6.6226 6.6271 8.2620 8.2842 9.1226 9.1325 10.4246 10.4319 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 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 0.1512 0.5647 ( 5509 PWs) bands (ev): -24.2112 -24.2111 -21.3371 -21.3369 -19.7677 -19.7677 -16.9276 -16.9276 -16.5548 -16.5547 -16.3860 -16.3858 -8.8568 -8.8550 -7.5468 -7.5452 -6.4150 -6.4120 -6.3406 -6.3358 -6.2471 -6.2449 -6.1022 -6.1012 -5.7669 -5.7641 -5.4745 -5.4722 -4.9067 -4.9060 -4.5176 -4.5105 -4.2268 -4.2049 -4.0497 -4.0427 -3.9866 -3.9585 -1.4721 -1.4694 -0.0254 -0.0136 0.0699 0.0929 0.3484 0.3889 0.6242 0.6640 0.8348 0.8406 0.9617 1.0342 1.4455 1.4720 1.8244 1.8528 2.0710 2.0959 2.2734 2.2872 4.8731 4.8830 5.9731 5.9846 6.5616 6.5700 7.6405 7.6507 10.0941 10.1027 10.6490 10.6731 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 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 0.1512-0.4991 ( 5524 PWs) bands (ev): -24.2111 -24.2111 -21.3367 -21.3366 -19.7685 -19.7685 -16.9408 -16.9407 -16.5621 -16.5618 -16.3621 -16.3621 -8.8437 -8.8404 -7.5480 -7.5458 -6.4810 -6.4726 -6.3259 -6.3231 -6.2673 -6.2650 -6.1625 -6.1529 -5.7203 -5.7170 -5.4786 -5.4777 -4.9270 -4.9200 -4.4729 -4.4616 -4.2893 -4.2571 -4.0528 -4.0435 -3.8782 -3.8406 -1.4074 -1.3982 -0.0375 -0.0252 0.0793 0.0988 0.3630 0.3950 0.5966 0.6648 0.7916 0.8553 0.9267 0.9959 1.4146 1.4527 1.8493 1.8608 2.0771 2.0949 2.2704 2.2746 4.8577 4.8699 5.9506 5.9579 6.5990 6.6150 7.6651 7.6701 9.8647 9.9073 10.3134 10.3264 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 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 0.1512-0.2331 ( 5499 PWs) bands (ev): -24.2177 -24.2177 -21.3443 -21.3442 -19.7540 -19.7539 -16.9412 -16.9409 -16.5790 -16.5789 -16.3387 -16.3384 -8.8279 -8.8263 -7.5905 -7.5901 -6.5332 -6.5237 -6.2946 -6.2912 -6.2542 -6.2473 -6.1918 -6.1868 -5.6593 -5.6574 -5.5270 -5.5243 -4.8386 -4.8359 -4.3964 -4.3854 -4.1686 -4.1425 -4.0270 -4.0078 -3.9244 -3.8927 -1.3356 -1.3338 -0.2591 -0.2511 0.0674 0.0885 0.3447 0.3996 0.5368 0.5830 0.6458 0.7419 0.8723 0.9240 1.3825 1.4227 1.8508 1.8685 1.9691 1.9795 2.2111 2.2268 4.9663 4.9908 6.1339 6.1485 6.6962 6.7040 8.1368 8.1491 9.3922 9.4396 10.0028 10.0314 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 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 =-0.5000-0.6149 0.1313 ( 5528 PWs) bands (ev): -24.2215 -24.2215 -21.3481 -21.3481 -19.7450 -19.7450 -16.9420 -16.9420 -16.5909 -16.5909 -16.3271 -16.3271 -8.8341 -8.8341 -7.6046 -7.6046 -6.4731 -6.4731 -6.2636 -6.2636 -6.2352 -6.2352 -6.1909 -6.1909 -5.6643 -5.6643 -5.5929 -5.5929 -4.7618 -4.7618 -4.3877 -4.3877 -4.0641 -4.0641 -4.0300 -4.0300 -3.9099 -3.9099 -1.2993 -1.2993 -0.4043 -0.4043 -0.0122 -0.0122 0.3194 0.3194 0.4513 0.4513 0.6420 0.6420 0.8604 0.8604 1.3728 1.3728 1.8584 1.8584 1.9814 1.9814 2.3076 2.3076 5.1673 5.1673 6.2873 6.2873 6.7455 6.7455 8.2252 8.2252 8.7091 8.7091 9.8047 9.8047 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 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 =-0.5000-0.6149 0.3972 ( 5493 PWs) bands (ev): -24.2175 -24.2175 -21.3436 -21.3435 -19.7536 -19.7536 -16.9385 -16.9381 -16.5745 -16.5740 -16.3527 -16.3524 -8.8553 -8.8508 -7.5587 -7.5551 -6.4629 -6.4570 -6.3016 -6.2963 -6.2419 -6.2390 -6.1504 -6.1426 -5.7228 -5.7187 -5.5147 -5.5093 -4.8384 -4.8299 -4.4430 -4.4297 -4.2334 -4.1815 -3.9896 -3.9732 -3.9132 -3.8598 -1.4023 -1.3857 -0.2725 -0.2697 0.0058 0.0248 0.3246 0.3609 0.5121 0.5649 0.6482 0.6945 0.9014 0.9392 1.3801 1.4166 1.8869 1.8947 1.9829 1.9935 2.3117 2.3155 5.0895 5.0968 6.1735 6.1765 6.6664 6.6782 8.1223 8.1317 9.0104 9.0296 10.1021 10.1195 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 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 =-0.5000-0.6149 0.6632 ( 5520 PWs) bands (ev): -24.2109 -24.2109 -21.3362 -21.3362 -19.7676 -19.7676 -16.9279 -16.9276 -16.5552 -16.5548 -16.3905 -16.3902 -8.8893 -8.8866 -7.4840 -7.4818 -6.4160 -6.4119 -6.3402 -6.3391 -6.2817 -6.2758 -6.0385 -6.0311 -5.7181 -5.7156 -5.5495 -5.5450 -4.8955 -4.8892 -4.5297 -4.5223 -4.2810 -4.2407 -4.0248 -4.0186 -3.9723 -3.9352 -1.4846 -1.4764 -0.0549 -0.0478 0.0346 0.0420 0.3410 0.3494 0.5764 0.6183 0.8024 0.8364 0.9884 1.0068 1.4369 1.4611 1.8461 1.8470 2.1317 2.1359 2.3331 2.3343 4.9706 4.9749 5.9999 6.0005 6.5617 6.5697 7.6164 7.6182 9.8892 9.9100 10.7741 10.7786 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 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 3.2693 ev ! total energy = -283.20072806 Ry Harris-Foulkes estimate = -283.20072806 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -158.49153333 Ry hartree contribution = 108.01775351 Ry xc contribution = -81.29062857 Ry ewald contribution = -151.43631966 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file H6PtxNOx4.save init_run : 10.17s CPU 5.87s WALL ( 1 calls) electrons : 333.72s CPU 177.16s WALL ( 1 calls) Called by init_run: wfcinit : 8.46s CPU 4.37s WALL ( 1 calls) potinit : 0.29s CPU 0.51s WALL ( 1 calls) Called by electrons: c_bands : 285.18s CPU 151.04s WALL ( 15 calls) sum_band : 44.68s CPU 23.77s WALL ( 15 calls) v_of_rho : 0.28s CPU 0.14s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.26s CPU 0.13s WALL ( 16 calls) newd : 3.33s CPU 2.09s WALL ( 16 calls) mix_rho : 0.18s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.79s CPU 0.44s WALL ( 1302 calls) cegterg : 279.68s CPU 148.25s WALL ( 630 calls) Called by sum_band: sum_band:bec : 4.25s CPU 2.14s WALL ( 630 calls) addusdens : 2.28s CPU 1.47s WALL ( 15 calls) Called by *egterg: h_psi : 183.15s CPU 96.81s WALL ( 2539 calls) s_psi : 9.11s CPU 4.76s WALL ( 2539 calls) g_psi : 0.38s CPU 0.15s WALL ( 1867 calls) cdiaghg : 66.07s CPU 35.50s WALL ( 2497 calls) cegterg:over : 11.18s CPU 5.75s WALL ( 1867 calls) cegterg:upda : 7.49s CPU 4.00s WALL ( 1867 calls) cegterg:last : 2.53s CPU 1.41s WALL ( 630 calls) cdiaghg:chol : 3.63s CPU 1.99s WALL ( 2497 calls) cdiaghg:inve : 2.36s CPU 1.29s WALL ( 2497 calls) cdiaghg:para : 3.79s CPU 2.26s WALL ( 4994 calls) Called by h_psi: h_psi:vloc : 160.95s CPU 85.41s WALL ( 2539 calls) h_psi:vnl : 21.71s CPU 11.15s WALL ( 2539 calls) add_vuspsi : 11.56s CPU 5.93s WALL ( 2539 calls) General routines calbec : 13.74s CPU 7.08s WALL ( 3169 calls) fft : 0.82s CPU 0.45s WALL ( 480 calls) ffts : 0.08s CPU 0.05s WALL ( 124 calls) fftw : 179.02s CPU 95.05s WALL ( 587920 calls) interpolate : 0.23s CPU 0.12s WALL ( 124 calls) Parallel routines fft_scatter : 88.78s CPU 46.92s WALL ( 588524 calls) PWSCF : 5m49.21s CPU 3m 9.71s WALL This run was terminated on: 4: 3:12 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=