Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:19:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 89 52 15 2111 950 153 Max 90 53 16 2113 965 156 Sum 3205 1893 553 76007 34527 5535 bravais-lattice index = 14 lattice parameter (alat) = 11.1399 a.u. unit-cell volume = 768.0251 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 325.0000 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)= 11.139935 celldm(2)= 1.000000 celldm(3)= 0.555556 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.555556 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.800000 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 Nb 13.00 92.90640 Nb( 1.00) Fe 8.00 55.84500 Fe( 1.00) B 3.00 10.81100 B( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2571429), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5142857), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7714286), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2571429), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.5142857), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7714286), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2571429), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.5142857), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7714286), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2571429), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.5142857), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7714286), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2571429), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.5142857), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7714286), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2571429), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.5142857), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7714286), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 76007 G-vectors FFT dimensions: ( 64, 64, 36) Smooth grid: 34527 G-vectors FFT dimensions: ( 50, 50, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 246, 96) NL pseudopotentials 0.49 Mb ( 123, 260) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.02 Mb ( 2113) G-vector shells 0.01 Mb ( 975) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.44 Mb ( 246, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.76 Mb ( 260, 2, 96) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 79.99250, renormalised to 80.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 54.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 10.3 secs total energy = -618.62831194 Ry Harris-Foulkes estimate = -620.74125307 Ry estimated scf accuracy < 2.56519367 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-03, avg # of iterations = 3.5 total cpu time spent up to now is 17.3 secs total energy = -617.61743947 Ry Harris-Foulkes estimate = -626.76568641 Ry estimated scf accuracy < 37.62146464 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-03, avg # of iterations = 3.2 total cpu time spent up to now is 23.6 secs total energy = -620.16121319 Ry Harris-Foulkes estimate = -620.51043378 Ry estimated scf accuracy < 0.97774993 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 2.5 total cpu time spent up to now is 28.9 secs total energy = -620.32063666 Ry Harris-Foulkes estimate = -620.44309521 Ry estimated scf accuracy < 1.25654651 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 1.0 total cpu time spent up to now is 32.9 secs total energy = -620.36429460 Ry Harris-Foulkes estimate = -620.37087495 Ry estimated scf accuracy < 0.03453043 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-05, avg # of iterations = 4.6 total cpu time spent up to now is 39.6 secs total energy = -620.37112901 Ry Harris-Foulkes estimate = -620.37648386 Ry estimated scf accuracy < 0.05019880 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-05, avg # of iterations = 1.0 total cpu time spent up to now is 43.6 secs total energy = -620.37300092 Ry Harris-Foulkes estimate = -620.37318210 Ry estimated scf accuracy < 0.00179487 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 4.8 total cpu time spent up to now is 49.6 secs total energy = -620.37315661 Ry Harris-Foulkes estimate = -620.37316110 Ry estimated scf accuracy < 0.00037379 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-07, avg # of iterations = 2.9 total cpu time spent up to now is 54.5 secs total energy = -620.37309197 Ry Harris-Foulkes estimate = -620.37318623 Ry estimated scf accuracy < 0.00087392 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-07, avg # of iterations = 1.2 total cpu time spent up to now is 58.5 secs total energy = -620.37313984 Ry Harris-Foulkes estimate = -620.37314001 Ry estimated scf accuracy < 0.00000054 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-10, avg # of iterations = 5.3 total cpu time spent up to now is 68.1 secs total energy = -620.37314420 Ry Harris-Foulkes estimate = -620.37314518 Ry estimated scf accuracy < 0.00001028 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-10, avg # of iterations = 3.0 total cpu time spent up to now is 73.7 secs total energy = -620.37314435 Ry Harris-Foulkes estimate = -620.37314449 Ry estimated scf accuracy < 0.00000103 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-10, avg # of iterations = 1.5 total cpu time spent up to now is 77.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4309 PWs) bands (ev): -37.8476 -37.8476 -37.7637 -37.7637 -37.7636 -37.7636 -37.7468 -37.7468 -15.4427 -15.4427 -15.4420 -15.4420 -15.3965 -15.3965 -15.1927 -15.1927 -13.5051 -13.5051 -13.4789 -13.4789 -13.4078 -13.4078 -13.2281 -13.2281 -13.1763 -13.1763 -13.1355 -13.1355 -13.0599 -13.0599 -12.9508 -12.9508 6.0135 6.0135 8.2641 8.2641 10.0301 10.0301 10.0467 10.0467 11.9274 11.9274 12.1942 12.1942 13.0377 13.0377 13.2075 13.2075 13.3224 13.3224 13.3353 13.3353 13.3852 13.3852 13.4845 13.4845 14.1791 14.1791 14.1810 14.1810 14.7258 14.7258 14.9986 14.9986 15.4581 15.4581 15.5066 15.5066 15.7063 15.7063 15.7438 15.7438 15.8462 15.8462 15.8983 15.8983 16.2583 16.2583 16.7098 16.7098 17.3630 17.3630 17.7066 17.7066 17.7802 17.7802 17.8113 17.8113 18.1225 18.1225 18.6900 18.6900 18.9370 18.9370 19.0273 19.0273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2571 ( 4325 PWs) bands (ev): -37.8432 -37.8432 -37.7596 -37.7596 -37.7596 -37.7596 -37.7425 -37.7425 -15.4534 -15.4534 -15.4488 -15.4488 -15.4056 -15.4056 -15.2135 -15.2135 -13.5186 -13.5186 -13.4726 -13.4726 -13.4085 -13.4085 -13.2712 -13.2712 -13.2073 -13.2073 -13.1762 -13.1762 -13.0809 -13.0809 -12.9462 -12.9462 6.3367 6.3367 8.1201 8.1201 10.2751 10.2751 10.2948 10.2948 11.9929 11.9929 12.1665 12.1665 12.8421 12.8421 13.1125 13.1125 13.1393 13.1393 13.2129 13.2129 13.5542 13.5542 13.6331 13.6331 14.2118 14.2118 14.2332 14.2332 14.4893 14.4893 14.9019 14.9019 14.9084 14.9084 15.0466 15.0466 15.0492 15.0492 15.4595 15.4595 16.3171 16.3171 16.3598 16.3598 17.3090 17.3090 17.3407 17.3407 17.3718 17.3718 17.4157 17.4157 17.4301 17.4301 17.5947 17.5947 18.1171 18.1171 18.2409 18.2409 19.1480 19.1480 19.2310 19.2310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5143 ( 4322 PWs) bands (ev): -37.8328 -37.8328 -37.7501 -37.7501 -37.7501 -37.7501 -37.7328 -37.7328 -15.4767 -15.4767 -15.4694 -15.4694 -15.4283 -15.4283 -15.2634 -15.2634 -13.5562 -13.5562 -13.4610 -13.4610 -13.4275 -13.4275 -13.3643 -13.3643 -13.2615 -13.2615 -13.2518 -13.2518 -13.1160 -13.1160 -12.9353 -12.9353 7.1864 7.1864 7.7356 7.7356 10.7122 10.7122 10.7319 10.7319 11.7775 11.7775 12.0529 12.0529 12.6347 12.6347 12.7253 12.7253 12.8096 12.8096 12.8130 12.8130 13.9654 13.9654 13.9977 13.9977 14.2318 14.2318 14.3534 14.3534 14.3539 14.3539 14.8627 14.8627 14.8758 14.8758 15.0623 15.0623 15.3257 15.3257 15.4088 15.4088 16.0327 16.0327 16.1009 16.1009 17.1866 17.1866 17.4294 17.4294 17.4328 17.4328 17.6565 17.6565 17.7003 17.7003 17.7359 17.7359 18.1502 18.1502 18.3612 18.3612 18.3800 18.3800 18.5913 18.5913 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7714 ( 4326 PWs) bands (ev): -37.8242 -37.8242 -37.7425 -37.7425 -37.7425 -37.7425 -37.7252 -37.7252 -15.4969 -15.4969 -15.4891 -15.4891 -15.4490 -15.4490 -15.3066 -15.3066 -13.5922 -13.5922 -13.4627 -13.4627 -13.4571 -13.4571 -13.4350 -13.4350 -13.3147 -13.3147 -13.2662 -13.2662 -13.1334 -13.1334 -12.9262 -12.9262 7.4150 7.4150 8.1585 8.1585 10.8346 10.8346 10.8368 10.8368 10.9060 10.9060 11.5265 11.5265 12.3027 12.3027 12.9200 12.9200 12.9437 12.9437 13.5624 13.5624 14.0678 14.0678 14.2562 14.2562 14.3461 14.3461 14.3746 14.3746 14.6053 14.6053 14.8652 14.8652 14.8916 14.8916 15.1877 15.1877 15.7415 15.7415 15.7855 15.7855 15.8680 15.8680 16.3325 16.3325 16.6167 16.6167 16.9595 16.9595 17.1380 17.1380 17.1691 17.1691 17.2455 17.2455 17.3104 17.3104 18.2076 18.2076 18.9021 18.9021 18.9388 18.9388 19.4162 19.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2344 0.2344 0.0302 0.0302 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 4301 PWs) bands (ev): -37.8372 -37.8372 -37.7804 -37.7804 -37.7594 -37.7594 -37.7448 -37.7448 -15.4591 -15.4591 -15.4250 -15.4250 -15.3638 -15.3638 -15.2168 -15.2168 -13.5184 -13.5184 -13.4583 -13.4583 -13.3680 -13.3680 -13.2146 -13.2146 -13.1754 -13.1754 -13.1395 -13.1395 -13.0846 -13.0846 -12.9999 -12.9999 6.2663 6.2663 7.7924 7.7924 10.2102 10.2102 10.3108 10.3108 11.6118 11.6118 11.6680 11.6680 12.8654 12.8654 13.1993 13.1993 13.2414 13.2414 13.5330 13.5330 13.8658 13.8658 14.0567 14.0567 14.2492 14.2492 14.4276 14.4276 14.4655 14.4655 14.8744 14.8744 15.0709 15.0709 15.5174 15.5174 15.6582 15.6582 15.8229 15.8229 15.9715 15.9715 16.0413 16.0413 16.5647 16.5647 16.7395 16.7395 17.1381 17.1381 17.4056 17.4056 17.5890 17.5890 17.7806 17.7806 18.3057 18.3057 18.6540 18.6540 18.7142 18.7142 19.4521 19.4521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2336 0.2336 0.0000 0.0000 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 0.2500 0.2571 ( 4303 PWs) bands (ev): -37.8326 -37.8326 -37.7763 -37.7763 -37.7551 -37.7551 -37.7404 -37.7404 -15.4674 -15.4674 -15.4337 -15.4337 -15.3749 -15.3749 -15.2360 -15.2360 -13.5243 -13.5243 -13.4570 -13.4570 -13.3773 -13.3773 -13.2547 -13.2547 -13.2117 -13.2117 -13.1703 -13.1703 -13.1060 -13.1060 -12.9963 -12.9963 6.5669 6.5669 7.8301 7.8301 10.2760 10.2760 10.4167 10.4167 11.5620 11.5620 11.8118 11.8118 13.0256 13.0256 13.1087 13.1087 13.4521 13.4521 13.5392 13.5392 13.5843 13.5843 13.8599 13.8599 14.2245 14.2245 14.2494 14.2494 14.5117 14.5117 14.7224 14.7224 14.8559 14.8559 15.2015 15.2015 15.3614 15.3614 15.4104 15.4104 16.1724 16.1724 16.2753 16.2753 16.9815 16.9815 17.1233 17.1233 17.2109 17.2109 17.2960 17.2960 17.5584 17.5584 17.6848 17.6848 18.0283 18.0283 18.2961 18.2961 19.0473 19.0473 19.4890 19.4890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4747 0.4747 0.0014 0.0014 0.0000 0.0000 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 0.2500 0.5143 ( 4314 PWs) bands (ev): -37.8223 -37.8223 -37.7666 -37.7666 -37.7456 -37.7456 -37.7310 -37.7310 -15.4882 -15.4882 -15.4557 -15.4557 -15.4023 -15.4023 -15.2821 -15.2821 -13.5497 -13.5497 -13.4592 -13.4592 -13.4150 -13.4150 -13.3357 -13.3357 -13.2903 -13.2903 -13.2143 -13.2143 -13.1396 -13.1396 -12.9859 -12.9859 7.3310 7.3310 7.7402 7.7402 10.3514 10.3514 10.4694 10.4694 11.8530 11.8530 12.2465 12.2465 12.4917 12.4917 12.8946 12.8946 13.0443 13.0443 13.4232 13.4232 13.8499 13.8499 13.9735 13.9735 14.0423 14.0423 14.4032 14.4032 14.4751 14.4751 14.5552 14.5552 15.0261 15.0261 15.1084 15.1084 15.1277 15.1277 15.4198 15.4198 15.7334 15.7334 16.0183 16.0183 17.0776 17.0776 17.2452 17.2452 17.3449 17.3449 17.4816 17.4816 17.5990 17.5990 17.7494 17.7494 18.1414 18.1414 18.4940 18.4940 18.8528 18.8528 19.4926 19.4926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9628 0.9628 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.7714 ( 4336 PWs) bands (ev): -37.8141 -37.8141 -37.7587 -37.7587 -37.7385 -37.7385 -37.7236 -37.7236 -15.5070 -15.5070 -15.4760 -15.4760 -15.4268 -15.4268 -15.3223 -15.3223 -13.5804 -13.5804 -13.4784 -13.4784 -13.4584 -13.4584 -13.3859 -13.3859 -13.3421 -13.3421 -13.2287 -13.2287 -13.1536 -13.1536 -12.9765 -12.9765 7.5451 7.5451 8.0997 8.0997 10.4262 10.4262 10.5336 10.5336 11.2977 11.2977 12.0587 12.0587 12.6259 12.6259 12.6433 12.6433 13.1811 13.1811 13.5714 13.5714 13.9572 13.9572 14.1321 14.1321 14.1826 14.1826 14.4744 14.4744 14.5258 14.5258 14.6765 14.6765 14.8664 14.8664 15.1682 15.1682 15.3523 15.3523 15.4360 15.4360 15.6349 15.6349 16.1772 16.1772 16.8341 16.8341 17.0504 17.0504 17.1525 17.1525 17.2777 17.2777 17.4036 17.4036 17.8102 17.8102 18.6749 18.6749 18.9048 18.9048 19.4794 19.4794 19.5596 19.5596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0954 0.0954 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 4308 PWs) bands (ev): -37.8107 -37.8107 -37.8107 -37.8107 -37.7503 -37.7503 -37.7503 -37.7503 -15.4449 -15.4449 -15.4449 -15.4449 -15.2828 -15.2828 -15.2828 -15.2828 -13.4925 -13.4925 -13.4925 -13.4925 -13.2523 -13.2523 -13.2523 -13.2523 -13.1593 -13.1593 -13.1593 -13.1593 -13.0834 -13.0834 -13.0834 -13.0834 6.9424 6.9424 6.9424 6.9424 10.7251 10.7251 10.7251 10.7251 10.9600 10.9600 10.9600 10.9600 13.2038 13.2038 13.2038 13.2038 13.6323 13.6323 13.6323 13.6323 13.9087 13.9087 13.9087 13.9087 14.1409 14.1409 14.1409 14.1409 15.1437 15.1437 15.1437 15.1437 15.1823 15.1823 15.1823 15.1823 15.4583 15.4583 15.4583 15.4583 16.1572 16.1572 16.1572 16.1572 17.0211 17.0211 17.0211 17.0211 17.0816 17.0816 17.0816 17.0816 17.1842 17.1842 17.1842 17.1842 19.0926 19.0926 19.0926 19.0926 19.3089 19.3089 19.3089 19.3089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9994 0.9994 0.9509 0.9509 0.9509 0.9509 0.0102 0.0102 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2571 ( 4308 PWs) bands (ev): -37.8064 -37.8064 -37.8064 -37.8064 -37.7459 -37.7459 -37.7459 -37.7459 -15.4546 -15.4546 -15.4520 -15.4520 -15.2991 -15.2991 -15.2970 -15.2970 -13.4965 -13.4965 -13.4937 -13.4937 -13.2805 -13.2805 -13.2784 -13.2784 -13.1917 -13.1917 -13.1906 -13.1906 -13.0920 -13.0920 -13.0906 -13.0906 7.1621 7.1621 7.1638 7.1638 10.5138 10.5138 10.5190 10.5190 11.2294 11.2294 11.2413 11.2413 13.3193 13.3193 13.3242 13.3242 13.6880 13.6880 13.6953 13.6953 13.8031 13.8031 13.8195 13.8195 14.1157 14.1157 14.1246 14.1246 14.7263 14.7263 14.7473 14.7473 15.0352 15.0352 15.0413 15.0413 15.3918 15.3918 15.3958 15.3958 16.1122 16.1122 16.1384 16.1384 16.8368 16.8368 16.8431 16.8431 17.1716 17.1716 17.1781 17.1781 17.5838 17.5838 17.6143 17.6143 18.3976 18.3976 18.4329 18.4329 19.1656 19.1656 19.1989 19.1989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0254 0.0254 0.0158 0.0158 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 = 0.0000-0.5000 0.5143 ( 4314 PWs) bands (ev): -37.7964 -37.7964 -37.7964 -37.7964 -37.7365 -37.7365 -37.7365 -37.7365 -15.4760 -15.4760 -15.4726 -15.4726 -15.3365 -15.3365 -15.3337 -15.3337 -13.5141 -13.5141 -13.5093 -13.5093 -13.3518 -13.3518 -13.3484 -13.3484 -13.2480 -13.2480 -13.2479 -13.2479 -13.0937 -13.0937 -13.0929 -13.0929 7.6150 7.6150 7.6157 7.6157 10.1469 10.1469 10.1514 10.1514 12.0716 12.0716 12.0848 12.0848 12.8553 12.8553 12.8827 12.8827 13.5736 13.5736 13.5808 13.5808 13.7764 13.7764 13.7804 13.7804 14.1501 14.1501 14.1634 14.1634 14.4684 14.4684 14.4697 14.4697 15.0530 15.0530 15.0692 15.0692 15.3363 15.3363 15.3520 15.3520 15.5696 15.5696 15.5907 15.5907 16.9988 16.9988 17.0117 17.0117 17.3019 17.3019 17.3118 17.3118 17.9706 17.9706 17.9883 17.9883 18.3674 18.3674 18.3908 18.3908 19.2156 19.2156 19.2354 19.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.7714 ( 4324 PWs) bands (ev): -37.7883 -37.7883 -37.7883 -37.7883 -37.7290 -37.7290 -37.7290 -37.7290 -15.4942 -15.4942 -15.4927 -15.4927 -15.3683 -15.3683 -15.3671 -15.3671 -13.5391 -13.5391 -13.5366 -13.5366 -13.4094 -13.4094 -13.4078 -13.4078 -13.2761 -13.2761 -13.2758 -13.2758 -13.0878 -13.0878 -13.0875 -13.0875 7.8533 7.8533 7.8538 7.8538 10.2826 10.2826 10.2854 10.2854 11.9248 11.9248 11.9263 11.9263 12.9010 12.9010 12.9174 12.9174 13.3126 13.3126 13.3213 13.3213 13.8559 13.8559 13.8756 13.8756 14.1886 14.1886 14.2378 14.2378 14.5481 14.5481 14.5806 14.5806 15.0384 15.0384 15.0471 15.0471 15.1166 15.1166 15.1268 15.1268 15.7179 15.7179 15.7440 15.7440 16.8738 16.8738 16.8843 16.8843 17.2801 17.2801 17.2910 17.2910 18.5786 18.5786 18.5825 18.5825 18.6905 18.6905 18.7244 18.7244 19.3540 19.3540 19.3642 19.3642 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 4299 PWs) bands (ev): -37.8277 -37.8277 -37.7833 -37.7833 -37.7640 -37.7640 -37.7468 -37.7468 -15.4521 -15.4521 -15.4049 -15.4049 -15.3592 -15.3592 -15.2393 -15.2393 -13.5061 -13.5061 -13.4254 -13.4254 -13.3650 -13.3650 -13.2127 -13.2127 -13.1802 -13.1802 -13.1324 -13.1324 -13.1200 -13.1200 -13.0332 -13.0332 6.4949 6.4949 7.6312 7.6312 9.7252 9.7252 10.6937 10.6937 10.9476 10.9476 12.1710 12.1710 12.5725 12.5725 13.3579 13.3579 13.4380 13.4380 13.6666 13.6666 14.1287 14.1287 14.2776 14.2776 14.4348 14.4348 14.4460 14.4460 14.4727 14.4727 14.8476 14.8476 14.9746 14.9746 15.3056 15.3056 15.6960 15.6960 15.7474 15.7474 16.0929 16.0929 16.2722 16.2722 16.3344 16.3344 16.5603 16.5603 17.1584 17.1584 17.2275 17.2275 17.2834 17.2834 17.4608 17.4608 18.4436 18.4436 18.8273 18.8273 19.0030 19.0030 19.5460 19.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0640 0.0640 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2571 ( 4303 PWs) bands (ev): -37.8232 -37.8232 -37.7788 -37.7788 -37.7599 -37.7599 -37.7426 -37.7426 -15.4606 -15.4606 -15.4146 -15.4146 -15.3705 -15.3705 -15.2570 -15.2570 -13.5105 -13.5105 -13.4241 -13.4241 -13.3776 -13.3776 -13.2529 -13.2529 -13.2188 -13.2188 -13.1570 -13.1570 -13.1392 -13.1392 -13.0337 -13.0337 6.7726 6.7726 7.7139 7.7139 9.9280 9.9280 10.5058 10.5058 11.1976 11.1976 12.2659 12.2659 12.5187 12.5187 13.3616 13.3616 13.5611 13.5611 13.6641 13.6641 13.8123 13.8123 14.1347 14.1347 14.2042 14.2042 14.3085 14.3085 14.5041 14.5041 14.7535 14.7535 14.8238 14.8238 15.2143 15.2143 15.4405 15.4405 15.5070 15.5070 16.1968 16.1968 16.2711 16.2711 16.4658 16.4658 16.9075 16.9075 17.0263 17.0263 17.2360 17.2360 17.4931 17.4931 17.6253 17.6253 18.1689 18.1689 18.5972 18.5972 19.0876 19.0876 19.4735 19.4735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0002 0.0002 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 0.2500 0.5143 ( 4313 PWs) bands (ev): -37.8131 -37.8131 -37.7693 -37.7693 -37.7502 -37.7502 -37.7331 -37.7331 -15.4816 -15.4816 -15.4387 -15.4387 -15.3985 -15.3985 -15.2999 -15.2999 -13.5323 -13.5323 -13.4273 -13.4273 -13.4214 -13.4214 -13.3335 -13.3335 -13.3023 -13.3023 -13.1952 -13.1952 -13.1670 -13.1670 -13.0270 -13.0270 7.4529 7.4529 7.7558 7.7558 10.2404 10.2404 10.2559 10.2559 11.7105 11.7105 12.3656 12.3656 12.4153 12.4153 13.1877 13.1877 13.3069 13.3069 13.5403 13.5403 13.8591 13.8591 13.9324 13.9324 13.9613 13.9613 14.4067 14.4067 14.6051 14.6051 14.6426 14.6426 14.9422 14.9422 15.0130 15.0130 15.0606 15.0606 15.3073 15.3073 15.7215 15.7215 15.7765 15.7765 16.9256 16.9256 17.1748 17.1748 17.2391 17.2391 17.5027 17.5027 17.6517 17.6517 18.0201 18.0201 18.2858 18.2858 18.5860 18.5860 18.9171 18.9171 19.5179 19.5179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0201 0.0201 0.0002 0.0002 0.0000 0.0000 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 0.2500 0.7714 ( 4318 PWs) bands (ev): -37.8049 -37.8049 -37.7614 -37.7614 -37.7425 -37.7425 -37.7257 -37.7257 -15.5008 -15.5008 -15.4607 -15.4607 -15.4235 -15.4235 -15.3373 -15.3373 -13.5614 -13.5614 -13.4692 -13.4692 -13.4498 -13.4498 -13.3818 -13.3818 -13.3531 -13.3531 -13.2118 -13.2118 -13.1745 -13.1745 -13.0184 -13.0184 7.6552 7.6552 8.0675 8.0675 10.3215 10.3215 10.3414 10.3414 11.4848 11.4848 12.2851 12.2851 12.3264 12.3264 13.2693 13.2693 13.3545 13.3545 13.4719 13.4719 13.8837 13.8837 14.0545 14.0545 14.2124 14.2124 14.2614 14.2614 14.5508 14.5508 14.6568 14.6568 14.7775 14.7775 15.0148 15.0148 15.2363 15.2363 15.2470 15.2470 15.4293 15.4293 16.0071 16.0071 16.8423 16.8423 16.9738 16.9738 17.1920 17.1920 17.2564 17.2564 17.8037 17.8037 18.2077 18.2077 18.9569 18.9569 19.1443 19.1443 19.3170 19.3170 19.6768 19.6768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0058 0.0058 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 4320 PWs) bands (ev): -37.8048 -37.8048 -37.8048 -37.8048 -37.7564 -37.7564 -37.7564 -37.7564 -15.4240 -15.4240 -15.4240 -15.4240 -15.2991 -15.2991 -15.2991 -15.2991 -13.4590 -13.4590 -13.4590 -13.4590 -13.2686 -13.2686 -13.2686 -13.2686 -13.1765 -13.1765 -13.1765 -13.1765 -13.0914 -13.0914 -13.0914 -13.0914 7.0731 7.0731 7.0731 7.0731 9.9288 9.9288 9.9288 9.9288 11.5188 11.5188 11.5188 11.5188 13.3021 13.3021 13.3021 13.3021 13.7625 13.7625 13.7625 13.7625 13.8397 13.8397 13.8397 13.8397 14.6440 14.6440 14.6440 14.6440 14.9448 14.9448 14.9448 14.9448 15.1281 15.1281 15.1281 15.1281 15.7714 15.7714 15.7714 15.7714 15.8666 15.8666 15.8666 15.8666 16.5258 16.5258 16.5258 16.5258 16.9057 16.9057 16.9057 16.9057 17.3356 17.3356 17.3356 17.3356 18.9720 18.9720 18.9720 18.9720 19.4644 19.4644 19.4644 19.4644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5000 0.2571 ( 4316 PWs) bands (ev): -37.8004 -37.8004 -37.8004 -37.8004 -37.7522 -37.7522 -37.7522 -37.7522 -15.4344 -15.4344 -15.4321 -15.4321 -15.3144 -15.3144 -15.3124 -15.3124 -13.4631 -13.4631 -13.4603 -13.4603 -13.2919 -13.2919 -13.2888 -13.2888 -13.2105 -13.2105 -13.2084 -13.2084 -13.1042 -13.1042 -13.1028 -13.1028 7.2736 7.2736 7.2749 7.2749 10.0252 10.0252 10.0260 10.0260 11.5863 11.5863 11.5912 11.5912 13.1161 13.1161 13.1175 13.1175 13.7648 13.7648 13.7738 13.7738 13.9458 13.9458 13.9528 13.9528 14.4187 14.4187 14.4237 14.4237 14.6978 14.6978 14.7206 14.7206 15.0615 15.0615 15.0779 15.0779 15.4991 15.4991 15.5135 15.5135 15.9815 15.9815 15.9913 15.9913 16.4961 16.4961 16.5323 16.5323 17.2122 17.2122 17.2173 17.2173 17.4591 17.4591 17.4822 17.4822 18.5793 18.5793 18.5988 18.5988 19.1267 19.1267 19.1367 19.1367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0009 0.0009 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 = 0.2500-0.5000 0.5143 ( 4322 PWs) bands (ev): -37.7906 -37.7906 -37.7906 -37.7906 -37.7425 -37.7425 -37.7425 -37.7425 -15.4577 -15.4577 -15.4547 -15.4547 -15.3496 -15.3496 -15.3471 -15.3471 -13.4827 -13.4827 -13.4781 -13.4781 -13.3574 -13.3574 -13.3531 -13.3531 -13.2639 -13.2639 -13.2629 -13.2629 -13.1125 -13.1125 -13.1116 -13.1116 7.6784 7.6784 7.6788 7.6788 10.0747 10.0747 10.0768 10.0768 11.9506 11.9506 11.9595 11.9595 12.8726 12.8726 12.8947 12.8947 13.5562 13.5562 13.5783 13.5783 14.0285 14.0285 14.0311 14.0311 14.2473 14.2473 14.2543 14.2543 14.5105 14.5105 14.5194 14.5194 14.9648 14.9648 14.9653 14.9653 15.2396 15.2396 15.2460 15.2460 15.4818 15.4818 15.5055 15.5055 17.0016 17.0016 17.0129 17.0129 17.3156 17.3156 17.3166 17.3166 17.9897 17.9897 18.0010 18.0010 18.5577 18.5577 18.5779 18.5779 19.1077 19.1077 19.1316 19.1316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.7714 ( 4306 PWs) bands (ev): -37.7825 -37.7825 -37.7825 -37.7825 -37.7347 -37.7347 -37.7347 -37.7347 -15.4777 -15.4777 -15.4764 -15.4764 -15.3798 -15.3798 -15.3787 -15.3787 -13.5115 -13.5115 -13.5092 -13.5092 -13.4142 -13.4142 -13.4124 -13.4124 -13.2858 -13.2858 -13.2857 -13.2857 -13.1089 -13.1089 -13.1087 -13.1087 7.8997 7.8997 7.9000 7.9000 10.1960 10.1960 10.1967 10.1967 11.9456 11.9456 11.9564 11.9564 12.8843 12.8843 12.8934 12.8934 13.6436 13.6436 13.6741 13.6741 13.9208 13.9208 13.9625 13.9625 14.1049 14.1049 14.1219 14.1219 14.5111 14.5111 14.5251 14.5251 14.9107 14.9107 14.9139 14.9139 15.0202 15.0202 15.0232 15.0232 15.5476 15.5476 15.5720 15.5720 16.8770 16.8770 16.8878 16.8878 17.2336 17.2336 17.2397 17.2397 18.7003 18.7003 18.7016 18.7016 18.8451 18.8451 18.8811 18.8811 19.4797 19.4797 19.5052 19.5052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0002 0.0002 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 =-0.5000-0.5000 0.0000 ( 4324 PWs) bands (ev): -37.7966 -37.7966 -37.7966 -37.7966 -37.7648 -37.7648 -37.7648 -37.7648 -15.3944 -15.3944 -15.3944 -15.3944 -15.3241 -15.3241 -15.3241 -15.3241 -13.4020 -13.4020 -13.4020 -13.4020 -13.3175 -13.3175 -13.3175 -13.3175 -13.1835 -13.1835 -13.1835 -13.1835 -13.1006 -13.1006 -13.1006 -13.1006 7.2312 7.2312 7.2312 7.2312 9.4724 9.4724 9.4724 9.4724 11.6846 11.6846 11.6846 11.6846 13.5536 13.5536 13.5536 13.5536 13.7415 13.7415 13.7415 13.7415 13.9038 13.9038 13.9038 13.9038 14.9548 14.9548 14.9548 14.9548 14.9649 14.9649 14.9649 14.9649 15.3954 15.3954 15.3954 15.3954 15.4889 15.4889 15.4889 15.4889 15.6460 15.6460 15.6460 15.6460 16.3383 16.3383 16.3383 16.3383 16.6119 16.6119 16.6119 16.6119 17.5412 17.5412 17.5412 17.5412 18.8285 18.8285 18.8285 18.8285 19.4358 19.4358 19.4358 19.4358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.2571 ( 4324 PWs) bands (ev): -37.7925 -37.7925 -37.7925 -37.7925 -37.7602 -37.7602 -37.7602 -37.7602 -15.4050 -15.4050 -15.4050 -15.4050 -15.3370 -15.3370 -15.3370 -15.3370 -13.4022 -13.4022 -13.4022 -13.4022 -13.3360 -13.3360 -13.3360 -13.3360 -13.2190 -13.2190 -13.2190 -13.2190 -13.1159 -13.1159 -13.1159 -13.1159 7.4048 7.4048 7.4048 7.4048 9.6621 9.6621 9.6621 9.6621 11.8475 11.8475 11.8475 11.8475 12.8887 12.8887 12.8887 12.8887 13.7418 13.7418 13.7418 13.7418 14.1921 14.1921 14.1921 14.1921 14.7450 14.7450 14.7450 14.7450 14.8774 14.8774 14.8774 14.8774 15.1519 15.1519 15.1519 15.1519 15.4211 15.4211 15.4211 15.4211 15.4404 15.4404 15.4404 15.4404 16.8488 16.8488 16.8488 16.8488 16.9279 16.9279 16.9279 16.9279 17.5490 17.5490 17.5490 17.5490 18.4921 18.4921 18.4921 18.4921 19.1217 19.1217 19.1217 19.1217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.5143 ( 4328 PWs) bands (ev): -37.7829 -37.7829 -37.7829 -37.7829 -37.7503 -37.7503 -37.7503 -37.7503 -15.4311 -15.4311 -15.4311 -15.4311 -15.3686 -15.3686 -15.3686 -15.3686 -13.4197 -13.4197 -13.4197 -13.4197 -13.3917 -13.3917 -13.3917 -13.3917 -13.2769 -13.2769 -13.2769 -13.2769 -13.1310 -13.1310 -13.1310 -13.1310 7.7477 7.7477 7.7477 7.7477 9.9751 9.9751 9.9751 9.9751 12.2001 12.2001 12.2001 12.2001 12.3432 12.3432 12.3432 12.3432 13.9530 13.9530 13.9530 13.9530 14.1943 14.1943 14.1943 14.1943 14.3835 14.3835 14.3835 14.3835 14.5257 14.5257 14.5257 14.5257 14.8811 14.8811 14.8811 14.8811 15.0992 15.0992 15.0992 15.0992 15.2811 15.2811 15.2811 15.2811 17.0819 17.0819 17.0819 17.0819 17.4316 17.4316 17.4316 17.4316 18.0723 18.0723 18.0723 18.0723 18.6577 18.6577 18.6577 18.6577 18.7581 18.7581 18.7581 18.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9499 0.9499 0.9499 0.9499 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.7714 ( 4276 PWs) bands (ev): -37.7746 -37.7746 -37.7746 -37.7746 -37.7421 -37.7421 -37.7421 -37.7421 -15.4545 -15.4545 -15.4545 -15.4545 -15.3968 -15.3968 -15.3968 -15.3968 -13.4565 -13.4565 -13.4565 -13.4565 -13.4436 -13.4436 -13.4436 -13.4436 -13.2951 -13.2951 -13.2951 -13.2951 -13.1310 -13.1310 -13.1310 -13.1310 7.9500 7.9500 7.9500 7.9500 10.0943 10.0943 10.0943 10.0943 12.0533 12.0533 12.0533 12.0533 12.8984 12.8984 12.8984 12.8984 13.6881 13.6881 13.6881 13.6881 14.0459 14.0459 14.0459 14.0459 14.1260 14.1260 14.1260 14.1260 14.7089 14.7089 14.7089 14.7089 14.8966 14.8966 14.8966 14.8966 14.9316 14.9316 14.9316 14.9316 15.1011 15.1011 15.1011 15.1011 16.8676 16.8676 16.8676 16.8676 17.2257 17.2257 17.2257 17.2257 18.8122 18.8122 18.8122 18.8122 19.0464 19.0464 19.0464 19.0464 19.5531 19.5531 19.5531 19.5531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0005 0.0005 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 17.1219 ev ! total energy = -620.37314441 Ry Harris-Foulkes estimate = -620.37314442 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -38.00064336 Ry hartree contribution = 77.83798410 Ry xc contribution = -147.77249513 Ry ewald contribution = -512.43766294 Ry smearing contrib. (-TS) = -0.00032709 Ry convergence has been achieved in 13 iterations Writing output data file Nb2FeB2.save init_run : 2.96s CPU 3.06s WALL ( 1 calls) electrons : 71.50s CPU 72.47s WALL ( 1 calls) Called by init_run: wfcinit : 2.59s CPU 2.65s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 60.26s CPU 61.02s WALL ( 13 calls) sum_band : 9.80s CPU 9.92s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.04s WALL ( 14 calls) newd : 1.44s CPU 1.45s WALL ( 14 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 648 calls) cegterg : 57.67s CPU 58.27s WALL ( 312 calls) Called by sum_band: sum_band:bec : 2.39s CPU 2.38s WALL ( 312 calls) addusdens : 0.80s CPU 0.81s WALL ( 13 calls) Called by *egterg: h_psi : 33.08s CPU 33.63s WALL ( 1214 calls) s_psi : 3.97s CPU 3.94s WALL ( 1214 calls) g_psi : 0.06s CPU 0.07s WALL ( 878 calls) cdiaghg : 16.64s CPU 16.78s WALL ( 1190 calls) cegterg:over : 2.18s CPU 2.23s WALL ( 878 calls) cegterg:upda : 1.69s CPU 1.61s WALL ( 878 calls) cegterg:last : 0.67s CPU 0.67s WALL ( 313 calls) cdiaghg:chol : 1.02s CPU 1.00s WALL ( 1190 calls) cdiaghg:inve : 0.78s CPU 0.74s WALL ( 1190 calls) cdiaghg:para : 1.34s CPU 1.29s WALL ( 2380 calls) Called by h_psi: h_psi:vloc : 24.73s CPU 25.16s WALL ( 1214 calls) h_psi:vnl : 8.21s CPU 8.33s WALL ( 1214 calls) add_vuspsi : 4.45s CPU 4.55s WALL ( 1214 calls) General routines calbec : 5.21s CPU 5.23s WALL ( 1526 calls) fft : 0.13s CPU 0.11s WALL ( 418 calls) ffts : 0.01s CPU 0.02s WALL ( 108 calls) fftw : 27.94s CPU 28.33s WALL ( 371948 calls) interpolate : 0.04s CPU 0.05s WALL ( 108 calls) Parallel routines fft_scatter : 11.31s CPU 11.33s WALL ( 372474 calls) PWSCF : 1m18.59s CPU 1m20.68s WALL This run was terminated on: 13:20:37 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=