Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 15 4 492 349 54 Max 20 16 5 500 361 59 Sum 1417 1147 337 35749 25605 4015 bravais-lattice index = 14 lattice parameter (alat) = 9.1105 a.u. unit-cell volume = 534.6967 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 250.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.110471 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Sn 14.00 118.71000 Sn( 1.00) Ni 10.00 58.69340 Ni( 1.00) 6 Sym. Ops. (no inversion) 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 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 35749 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 25605 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 94, 70) NL pseudopotentials 0.13 Mb ( 47, 186) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 500) G-vector shells 0.00 Mb ( 228) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 94, 280) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.40 Mb ( 186, 2, 70) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 57.99574, renormalised to 58.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 15.5 secs total energy = -573.68027189 Ry Harris-Foulkes estimate = -575.36362072 Ry estimated scf accuracy < 1.95975642 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-03, avg # of iterations = 4.7 total cpu time spent up to now is 28.9 secs total energy = -569.75733758 Ry Harris-Foulkes estimate = -581.46651530 Ry estimated scf accuracy < 63.60765861 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-03, avg # of iterations = 4.7 total cpu time spent up to now is 42.4 secs total energy = -575.09802293 Ry Harris-Foulkes estimate = -575.14506057 Ry estimated scf accuracy < 0.14305733 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 2.0 total cpu time spent up to now is 49.8 secs total energy = -575.10548707 Ry Harris-Foulkes estimate = -575.11316488 Ry estimated scf accuracy < 0.03905495 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-05, avg # of iterations = 3.5 total cpu time spent up to now is 58.6 secs total energy = -575.10065298 Ry Harris-Foulkes estimate = -575.11938052 Ry estimated scf accuracy < 0.15007324 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-05, avg # of iterations = 2.0 total cpu time spent up to now is 65.8 secs total energy = -575.10875959 Ry Harris-Foulkes estimate = -575.10979287 Ry estimated scf accuracy < 0.00227938 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-06, avg # of iterations = 4.4 total cpu time spent up to now is 78.3 secs total energy = -575.10917482 Ry Harris-Foulkes estimate = -575.11056765 Ry estimated scf accuracy < 0.00331129 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-06, avg # of iterations = 2.8 total cpu time spent up to now is 86.9 secs total energy = -575.10970219 Ry Harris-Foulkes estimate = -575.10970705 Ry estimated scf accuracy < 0.00001622 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-08, avg # of iterations = 4.2 total cpu time spent up to now is 98.8 secs total energy = -575.10971711 Ry Harris-Foulkes estimate = -575.10971757 Ry estimated scf accuracy < 0.00000119 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 2.2 total cpu time spent up to now is 107.1 secs total energy = -575.10971728 Ry Harris-Foulkes estimate = -575.10971736 Ry estimated scf accuracy < 0.00000030 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-10, avg # of iterations = 1.8 total cpu time spent up to now is 114.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3143 PWs) bands (ev): -7.8014 -7.8014 -7.8014 -7.8014 -6.7819 -6.7819 -6.7681 -6.7681 -6.7681 -6.7681 3.6684 3.6684 9.3473 9.3473 9.8643 9.8643 10.0083 10.0083 10.0083 10.0083 10.5507 10.5507 10.5823 10.5823 10.5823 10.5823 11.4179 11.4179 11.4179 11.4179 12.7472 12.7472 12.7472 12.7472 12.7702 12.7702 13.0960 13.0960 13.0960 13.0960 13.1756 13.1756 13.1756 13.1756 13.2909 13.2909 13.4409 13.4409 13.4829 13.4829 13.4829 13.4829 13.9625 13.9625 14.0737 14.0737 14.0737 14.0737 14.3702 14.3702 14.4241 14.4241 14.4241 14.4241 16.1662 16.1662 17.7602 17.7602 17.8575 17.8575 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 0.8598 0.8598 0.1040 0.1040 0.1039 0.1039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3206 PWs) bands (ev): -7.8027 -7.8018 -7.8018 -7.8004 -6.7820 -6.7820 -6.7693 -6.7687 -6.7687 -6.7666 3.9371 3.9371 8.9293 8.9293 9.8914 9.8914 9.9895 9.9895 10.0578 10.0685 10.6779 10.6779 10.6982 10.6982 10.7054 10.7097 11.4739 11.4753 11.4753 11.4802 12.3968 12.3968 12.4078 12.4332 12.4332 12.4497 12.7770 12.8558 12.8647 12.8647 13.1191 13.1191 13.1849 13.1849 13.2257 13.2593 13.3047 13.3047 13.3740 13.3740 13.3747 13.3820 14.0973 14.0973 14.1031 14.1447 14.3967 14.3967 14.4075 14.4075 14.8934 14.8934 14.9113 14.9370 16.1454 16.1454 17.2914 17.2914 17.5660 17.5660 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 0.4652 0.4652 0.2820 0.2820 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 0.4082 ( 3173 PWs) bands (ev): -7.8028 -7.8023 -7.8023 -7.8004 -6.7821 -6.7821 -6.7698 -6.7698 -6.7687 -6.7659 4.6400 4.6400 7.9493 7.9493 10.0343 10.0343 10.1220 10.1330 10.1589 10.1589 10.7520 10.7520 10.9815 10.9815 11.0017 11.0155 11.6419 11.6493 11.6493 11.6548 11.9212 11.9212 11.9362 11.9586 11.9586 11.9606 12.3992 12.3992 12.4479 12.5394 12.5394 12.5422 13.1625 13.1625 13.1986 13.2228 13.3102 13.3102 13.4536 13.4536 13.5211 13.5317 13.9776 13.9840 13.9840 14.0403 14.2182 14.2182 14.4030 14.4030 15.4847 15.4847 15.5085 15.5221 16.0057 16.0057 16.7888 16.7888 16.8719 16.8723 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 0.3534 0.3534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3178 PWs) bands (ev): -7.8027 -7.8027 -7.8016 -7.8016 -6.7821 -6.7821 -6.7705 -6.7705 -6.7670 -6.7670 5.1887 5.1887 7.3144 7.3144 10.0445 10.0445 10.1397 10.1397 10.1922 10.1922 10.9532 10.9532 11.1176 11.1176 11.1317 11.1317 11.7582 11.7582 11.7634 11.7634 11.8167 11.8167 11.8532 11.8532 11.9974 11.9974 12.0221 12.0221 12.1737 12.1737 12.1935 12.1935 13.1463 13.1463 13.1673 13.1673 13.2802 13.2802 13.3950 13.3950 13.4642 13.4642 14.1513 14.1513 14.1654 14.1654 14.2105 14.2105 14.4004 14.4004 15.5073 15.5073 15.5396 15.5396 15.5495 15.5495 16.3733 16.3733 16.4476 16.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3987 0.3987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3206 PWs) bands (ev): -7.8027 -7.8018 -7.8018 -7.8004 -6.7820 -6.7820 -6.7693 -6.7687 -6.7687 -6.7666 3.9371 3.9371 8.9293 8.9293 9.8914 9.8914 9.9895 9.9895 10.0578 10.0685 10.6778 10.6779 10.6982 10.6982 10.7053 10.7097 11.4739 11.4753 11.4753 11.4802 12.3968 12.3968 12.4078 12.4332 12.4332 12.4497 12.7770 12.8558 12.8647 12.8647 13.1191 13.1191 13.1849 13.1849 13.2257 13.2593 13.3047 13.3047 13.3740 13.3740 13.3747 13.3820 14.0973 14.0973 14.1031 14.1447 14.3967 14.3967 14.4075 14.4075 14.8934 14.8934 14.9113 14.9370 16.1454 16.1454 17.2914 17.2914 17.5660 17.5660 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 0.4652 0.4652 0.2823 0.2823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3187 PWs) bands (ev): -7.8027 -7.8027 -7.8007 -7.8007 -6.7821 -6.7821 -6.7694 -6.7694 -6.7672 -6.7672 4.0256 4.0256 8.9684 8.9684 9.8329 9.8329 9.9177 9.9177 10.0890 10.0890 10.4033 10.4033 10.8741 10.8741 10.8753 10.8753 11.4733 11.4733 11.4917 11.4917 12.0382 12.0382 12.5180 12.5180 12.5472 12.5472 12.7386 12.7386 12.8042 12.8042 13.0874 13.0874 13.1533 13.1533 13.2332 13.2332 13.2868 13.2868 13.5283 13.5283 13.5719 13.5719 13.5907 13.5907 13.8582 13.8582 14.4503 14.4503 14.5136 14.5136 14.9188 14.9188 15.4550 15.4550 16.2551 16.2551 17.1103 17.1103 17.1666 17.1666 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 0.0167 0.0167 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3188 PWs) bands (ev): -7.8032 -7.8028 -7.8016 -7.8003 -6.7822 -6.7822 -6.7699 -6.7698 -6.7681 -6.7663 4.5838 4.5866 8.3119 8.3176 9.8572 9.8669 9.9525 9.9559 10.1984 10.2048 10.5431 10.5493 10.9932 10.9961 11.1299 11.1304 11.4987 11.5024 11.6242 11.6356 11.7555 11.7593 12.1460 12.1507 12.1835 12.2021 12.4014 12.4169 12.5293 12.5537 12.6595 12.6903 13.0286 13.0370 13.0786 13.1029 13.2538 13.2901 13.3637 13.3785 13.4577 13.4847 13.7462 13.7640 13.8542 13.8877 14.3353 14.3429 14.5394 14.5449 15.4857 15.5011 15.6123 15.6157 16.5059 16.5097 16.6007 16.6031 17.1057 17.1419 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 0.9876 0.9785 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 0.1925-0.6804 ( 3191 PWs) bands (ev): -7.8034 -7.8030 -7.8017 -7.8009 -6.7824 -6.7820 -6.7706 -6.7703 -6.7674 -6.7669 5.2482 5.2585 7.6137 7.6157 9.5682 9.5876 10.0784 10.0796 10.3274 10.3352 10.9589 10.9732 11.0988 11.1206 11.2278 11.2363 11.5803 11.5810 11.6700 11.7056 11.7758 11.7926 11.8329 11.8737 11.9391 11.9668 12.0015 12.0149 12.2319 12.2491 12.3752 12.4069 12.9787 12.9976 13.0425 13.0871 13.2004 13.2388 13.3539 13.3782 13.4296 13.4481 13.6798 13.7066 13.9450 13.9507 14.1169 14.1313 14.5606 14.5698 15.4752 15.5065 15.7067 15.7172 16.2562 16.2635 16.3621 16.3665 16.6354 16.6548 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 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 0.1925-0.4763 ( 3186 PWs) bands (ev): -7.8032 -7.8031 -7.8017 -7.8006 -6.7823 -6.7820 -6.7703 -6.7701 -6.7683 -6.7662 5.0597 5.0687 7.8054 7.8082 9.4250 9.4365 10.2835 10.2903 10.3563 10.3569 10.8773 10.8998 10.9626 10.9768 11.2145 11.2235 11.5654 11.5753 11.6908 11.6927 11.7496 11.7707 11.8443 11.8664 11.9986 12.0000 12.0307 12.0368 12.3600 12.4266 12.4441 12.4818 13.0574 13.0755 13.0961 13.1332 13.1914 13.2203 13.3019 13.3297 13.5196 13.5256 13.7268 13.7278 13.9012 13.9145 14.2774 14.3168 14.4070 14.4413 15.4942 15.5292 15.5954 15.5977 16.2399 16.2493 16.4910 16.4941 16.9341 16.9461 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 0.9998 0.9968 0.2902 0.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3206 PWs) bands (ev): -7.8032 -7.8022 -7.8021 -7.8002 -6.7822 -6.7821 -6.7698 -6.7691 -6.7690 -6.7661 4.3522 4.3547 8.4870 8.4917 9.6160 9.6324 10.1159 10.1310 10.3896 10.4019 10.5723 10.5749 10.8056 10.8171 10.9811 10.9838 11.5407 11.5446 11.5508 11.5546 11.9317 11.9564 12.0484 12.0636 12.2725 12.2785 12.5492 12.6235 12.6700 12.7211 12.7372 12.7471 13.1426 13.1447 13.1578 13.2041 13.2282 13.2444 13.4099 13.4401 13.4698 13.5034 13.8731 13.9221 14.0332 14.0630 14.3384 14.3393 14.3607 14.3980 15.3549 15.3570 15.6101 15.6311 16.2562 16.2855 16.7012 16.7379 17.1198 17.1938 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 0.9845 0.9834 0.9246 0.4421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3173 PWs) bands (ev): -7.8028 -7.8024 -7.8024 -7.8004 -6.7821 -6.7821 -6.7698 -6.7698 -6.7687 -6.7659 4.6400 4.6400 7.9492 7.9492 10.0343 10.0343 10.1220 10.1330 10.1589 10.1589 10.7520 10.7520 10.9815 10.9815 11.0017 11.0155 11.6419 11.6493 11.6493 11.6548 11.9212 11.9212 11.9362 11.9586 11.9586 11.9606 12.3992 12.3992 12.4479 12.5395 12.5395 12.5423 13.1625 13.1625 13.1986 13.2228 13.3102 13.3102 13.4536 13.4536 13.5211 13.5317 13.9776 13.9840 13.9840 14.0403 14.2182 14.2182 14.4030 14.4030 15.4847 15.4847 15.5085 15.5220 16.0057 16.0057 16.7888 16.7888 16.8719 16.8723 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 0.3539 0.3538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3188 PWs) bands (ev): -7.8032 -7.8028 -7.8016 -7.8003 -6.7822 -6.7822 -6.7699 -6.7698 -6.7681 -6.7663 4.5838 4.5866 8.3119 8.3176 9.8572 9.8669 9.9525 9.9559 10.1984 10.2048 10.5431 10.5493 10.9932 10.9961 11.1299 11.1304 11.4987 11.5024 11.6242 11.6356 11.7555 11.7593 12.1460 12.1507 12.1835 12.2021 12.4014 12.4169 12.5293 12.5537 12.6595 12.6903 13.0286 13.0370 13.0786 13.1029 13.2537 13.2900 13.3637 13.3785 13.4577 13.4847 13.7462 13.7640 13.8541 13.8877 14.3353 14.3429 14.5394 14.5449 15.4857 15.5011 15.6123 15.6157 16.5059 16.5097 16.6007 16.6031 17.1057 17.1419 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 0.9876 0.9785 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 0.3849 0.2722 ( 3210 PWs) bands (ev): -7.8032 -7.8032 -7.8012 -7.8012 -6.7825 -6.7825 -6.7701 -6.7701 -6.7671 -6.7671 4.9496 4.9496 8.2526 8.2526 9.8324 9.8324 9.9581 9.9581 10.0256 10.0256 10.4803 10.4803 11.2803 11.2803 11.2996 11.2996 11.3457 11.3457 11.6461 11.6461 11.6982 11.6982 12.1143 12.1143 12.2150 12.2150 12.2414 12.2414 12.4238 12.4238 12.4797 12.4797 12.7538 12.7538 12.7831 12.7831 13.2086 13.2086 13.3033 13.3033 13.4492 13.4492 13.4595 13.4596 13.6061 13.6061 14.7613 14.7613 14.7853 14.7853 15.2209 15.2209 15.6602 15.6602 16.2846 16.2846 16.3297 16.3297 17.5064 17.5064 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 0.0000 0.0000 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 0.3849-0.7485 ( 3205 PWs) bands (ev): -7.8034 -7.8031 -7.8019 -7.8010 -6.7827 -6.7822 -6.7710 -6.7696 -6.7676 -6.7670 5.4711 5.4817 7.9466 7.9631 9.1990 9.2345 10.1098 10.1198 10.2557 10.2734 10.8483 10.8655 11.1793 11.1907 11.3391 11.3683 11.3965 11.4185 11.5886 11.5937 11.7729 11.7970 11.7996 11.8413 11.9877 12.0273 12.0282 12.0406 12.3144 12.3525 12.3761 12.3777 12.6030 12.6257 12.6713 12.6935 13.1593 13.1808 13.2189 13.2542 13.3831 13.4067 13.4470 13.4740 13.6170 13.6310 14.2309 14.2436 14.7877 14.7887 15.2951 15.3716 15.8848 15.8919 16.1454 16.1530 16.3113 16.3287 17.8912 17.8914 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 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 0.3849-0.5443 ( 3210 PWs) bands (ev): -7.8039 -7.8033 -7.8012 -7.8011 -6.7827 -6.7819 -6.7711 -6.7694 -6.7686 -6.7666 5.5169 5.5353 8.0690 8.0939 8.6292 8.6845 10.2293 10.2354 10.4586 10.4667 10.9183 10.9552 11.2198 11.2529 11.3345 11.3364 11.4840 11.4878 11.5324 11.5390 11.6780 11.7138 11.7621 11.7795 11.7979 11.8479 12.0131 12.0508 12.3740 12.4240 12.4536 12.4590 12.7811 12.8299 12.8432 12.8638 13.0135 13.0690 13.1536 13.1588 13.4727 13.4793 13.5998 13.6178 13.7188 13.7480 13.9522 13.9532 14.6047 14.6136 15.4506 15.5494 15.7119 15.7184 16.3435 16.3944 16.5428 16.5536 17.5890 17.5957 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 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 0.3849-0.3402 ( 3186 PWs) bands (ev): -7.8032 -7.8031 -7.8017 -7.8006 -6.7823 -6.7820 -6.7703 -6.7701 -6.7683 -6.7662 5.0597 5.0687 7.8054 7.8082 9.4250 9.4366 10.2835 10.2903 10.3563 10.3569 10.8773 10.8998 10.9626 10.9768 11.2145 11.2235 11.5654 11.5753 11.6908 11.6927 11.7496 11.7707 11.8443 11.8664 11.9986 12.0000 12.0307 12.0368 12.3600 12.4266 12.4441 12.4818 13.0574 13.0755 13.0960 13.1332 13.1914 13.2203 13.3019 13.3297 13.5196 13.5256 13.7268 13.7278 13.9012 13.9145 14.2774 14.3168 14.4070 14.4413 15.4942 15.5292 15.5954 15.5977 16.2399 16.2493 16.4910 16.4941 16.9341 16.9461 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 0.9998 0.9968 0.2903 0.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3178 PWs) bands (ev): -7.8027 -7.8027 -7.8016 -7.8016 -6.7821 -6.7821 -6.7705 -6.7705 -6.7670 -6.7670 5.1887 5.1887 7.3144 7.3144 10.0445 10.0445 10.1397 10.1397 10.1922 10.1922 10.9532 10.9532 11.1176 11.1176 11.1317 11.1317 11.7582 11.7582 11.7634 11.7634 11.8167 11.8167 11.8532 11.8532 11.9974 11.9974 12.0221 12.0221 12.1737 12.1737 12.1935 12.1935 13.1463 13.1463 13.1673 13.1673 13.2802 13.2802 13.3950 13.3950 13.4642 13.4642 14.1514 14.1514 14.1654 14.1654 14.2105 14.2105 14.4004 14.4004 15.5073 15.5073 15.5396 15.5396 15.5495 15.5495 16.3734 16.3734 16.4476 16.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3992 0.3992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3191 PWs) bands (ev): -7.8034 -7.8030 -7.8017 -7.8009 -6.7824 -6.7820 -6.7706 -6.7703 -6.7674 -6.7669 5.2482 5.2585 7.6136 7.6157 9.5682 9.5877 10.0784 10.0796 10.3274 10.3352 10.9589 10.9732 11.0988 11.1207 11.2278 11.2363 11.5803 11.5810 11.6700 11.7056 11.7758 11.7926 11.8329 11.8737 11.9391 11.9668 12.0015 12.0149 12.2319 12.2491 12.3752 12.4069 12.9787 12.9976 13.0425 13.0871 13.2004 13.2388 13.3539 13.3782 13.4296 13.4481 13.6798 13.7066 13.9449 13.9507 14.1169 14.1313 14.5606 14.5697 15.4752 15.5065 15.7067 15.7172 16.2563 16.2635 16.3621 16.3665 16.6354 16.6548 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 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 = 0.0000-0.5774 0.6124 ( 3205 PWs) bands (ev): -7.8034 -7.8031 -7.8019 -7.8010 -6.7827 -6.7822 -6.7710 -6.7696 -6.7676 -6.7670 5.4711 5.4817 7.9466 7.9631 9.1990 9.2345 10.1098 10.1198 10.2557 10.2734 10.8482 10.8655 11.1793 11.1907 11.3391 11.3683 11.3965 11.4185 11.5886 11.5937 11.7729 11.7970 11.7996 11.8413 11.9877 12.0273 12.0282 12.0406 12.3144 12.3525 12.3761 12.3777 12.6030 12.6257 12.6713 12.6935 13.1593 13.1808 13.2189 13.2542 13.3831 13.4067 13.4470 13.4740 13.6170 13.6310 14.2309 14.2436 14.7877 14.7887 15.2951 15.3716 15.8848 15.8919 16.1454 16.1530 16.3113 16.3287 17.8912 17.8914 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 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 = 0.0000-0.5774-0.4082 ( 3250 PWs) bands (ev): -7.8029 -7.8029 -7.8021 -7.8021 -6.7827 -6.7827 -6.7705 -6.7705 -6.7672 -6.7672 5.6603 5.6603 7.7580 7.7580 9.4958 9.4958 10.1445 10.1445 10.2145 10.2145 10.8613 10.8613 11.1582 11.1582 11.3813 11.3813 11.3829 11.3829 11.4880 11.4880 11.7515 11.7515 11.8011 11.8011 11.9918 11.9918 12.1928 12.1928 12.2089 12.2089 12.3341 12.3341 12.4494 12.4494 12.4796 12.4796 13.1739 13.1739 13.3057 13.3057 13.3311 13.3311 13.4117 13.4117 13.4314 13.4314 14.6116 14.6116 14.8577 14.8577 14.8726 14.8726 16.0156 16.0156 16.0715 16.0715 16.1182 16.1182 18.2930 18.2930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3188 PWs) bands (ev): -7.8032 -7.8028 -7.8016 -7.8003 -6.7822 -6.7822 -6.7699 -6.7698 -6.7681 -6.7663 4.5838 4.5866 8.3119 8.3176 9.8572 9.8669 9.9525 9.9559 10.1984 10.2048 10.5431 10.5493 10.9932 10.9961 11.1299 11.1304 11.4987 11.5024 11.6242 11.6356 11.7555 11.7593 12.1460 12.1507 12.1835 12.2021 12.4014 12.4169 12.5293 12.5537 12.6595 12.6903 13.0286 13.0370 13.0786 13.1029 13.2537 13.2900 13.3637 13.3785 13.4577 13.4847 13.7463 13.7640 13.8541 13.8877 14.3353 14.3429 14.5394 14.5448 15.4857 15.5011 15.6123 15.6157 16.5059 16.5097 16.6008 16.6031 17.1057 17.1419 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 0.9875 0.9785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3206 PWs) bands (ev): -7.8032 -7.8022 -7.8021 -7.8002 -6.7822 -6.7821 -6.7698 -6.7691 -6.7690 -6.7661 4.3522 4.3547 8.4870 8.4916 9.6160 9.6324 10.1159 10.1310 10.3896 10.4019 10.5723 10.5749 10.8056 10.8171 10.9811 10.9838 11.5407 11.5446 11.5508 11.5546 11.9317 11.9564 12.0485 12.0636 12.2726 12.2785 12.5492 12.6235 12.6700 12.7211 12.7372 12.7471 13.1426 13.1447 13.1578 13.2041 13.2282 13.2444 13.4099 13.4401 13.4698 13.5034 13.8731 13.9221 14.0332 14.0630 14.3384 14.3393 14.3607 14.3980 15.3549 15.3570 15.6101 15.6311 16.2562 16.2855 16.7012 16.7379 17.1198 17.1938 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 0.9845 0.9834 0.9246 0.4423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3201 PWs) bands (ev): -7.8034 -7.8032 -7.8018 -7.8005 -6.7825 -6.7821 -6.7707 -6.7698 -6.7679 -6.7667 5.1486 5.1583 8.0602 8.0683 9.2824 9.3130 9.9429 10.0050 10.4771 10.4884 10.7507 10.7659 11.0645 11.0789 11.3062 11.3230 11.4442 11.4522 11.6767 11.6793 11.7063 11.7411 11.9011 11.9143 11.9842 12.0061 12.0962 12.1198 12.3700 12.4334 12.4512 12.4750 12.8600 12.8961 12.9065 12.9780 13.1010 13.1500 13.2479 13.2843 13.4600 13.4812 13.5523 13.5951 13.8448 13.8582 14.1435 14.1669 14.5533 14.5940 15.4748 15.5115 15.7972 15.8242 16.2719 16.3017 16.6863 16.7112 17.2631 17.2666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3182 PWs) bands (ev): -7.8039 -7.8031 -7.8017 -7.8006 -6.7827 -6.7819 -6.7712 -6.7695 -6.7676 -6.7671 5.5196 5.5373 7.9474 7.9608 8.9684 9.0093 9.7286 9.7894 10.6793 10.6914 11.0544 11.0765 11.1484 11.1703 11.3029 11.3268 11.4313 11.4413 11.5514 11.5626 11.6974 11.7281 11.7510 11.7756 11.8822 11.9212 12.0589 12.0751 12.2622 12.2640 12.5204 12.5368 12.7222 12.7748 12.8727 12.9509 12.9966 13.0353 13.0797 13.1111 13.4716 13.4792 13.6275 13.6656 13.7632 13.7920 13.9504 13.9838 14.5377 14.5549 15.4970 15.5477 15.8944 15.9166 16.2096 16.2241 16.5372 16.5622 17.5063 17.5211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3191 PWs) bands (ev): -7.8034 -7.8030 -7.8017 -7.8009 -6.7824 -6.7820 -6.7706 -6.7703 -6.7674 -6.7669 5.2482 5.2585 7.6137 7.6157 9.5682 9.5877 10.0784 10.0796 10.3274 10.3352 10.9589 10.9732 11.0988 11.1206 11.2278 11.2363 11.5803 11.5810 11.6700 11.7056 11.7758 11.7926 11.8329 11.8737 11.9391 11.9668 12.0015 12.0149 12.2319 12.2491 12.3752 12.4069 12.9787 12.9976 13.0425 13.0871 13.2004 13.2388 13.3539 13.3782 13.4296 13.4481 13.6798 13.7066 13.9450 13.9507 14.1169 14.1313 14.5606 14.5697 15.4752 15.5065 15.7067 15.7172 16.2563 16.2635 16.3621 16.3665 16.6354 16.6548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3186 PWs) bands (ev): -7.8032 -7.8031 -7.8017 -7.8006 -6.7823 -6.7820 -6.7703 -6.7701 -6.7683 -6.7662 5.0597 5.0687 7.8054 7.8082 9.4250 9.4365 10.2835 10.2903 10.3563 10.3569 10.8773 10.8998 10.9626 10.9768 11.2145 11.2235 11.5654 11.5753 11.6908 11.6927 11.7496 11.7708 11.8443 11.8664 11.9986 12.0000 12.0307 12.0368 12.3600 12.4266 12.4441 12.4818 13.0574 13.0755 13.0960 13.1332 13.1914 13.2203 13.3019 13.3297 13.5196 13.5256 13.7268 13.7278 13.9012 13.9145 14.2774 14.3168 14.4070 14.4413 15.4942 15.5292 15.5954 15.5977 16.2399 16.2493 16.4910 16.4941 16.9341 16.9461 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 0.9998 0.9968 0.2904 0.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3201 PWs) bands (ev): -7.8034 -7.8032 -7.8018 -7.8005 -6.7825 -6.7821 -6.7707 -6.7698 -6.7679 -6.7667 5.1486 5.1583 8.0602 8.0683 9.2824 9.3130 9.9429 10.0050 10.4771 10.4884 10.7507 10.7659 11.0645 11.0789 11.3062 11.3230 11.4442 11.4522 11.6767 11.6793 11.7063 11.7411 11.9012 11.9143 11.9842 12.0061 12.0962 12.1198 12.3700 12.4334 12.4512 12.4750 12.8600 12.8961 12.9065 12.9780 13.1010 13.1500 13.2479 13.2843 13.4600 13.4812 13.5523 13.5951 13.8448 13.8582 14.1435 14.1669 14.5533 14.5940 15.4748 15.5115 15.7972 15.8242 16.2719 16.3017 16.6863 16.7112 17.2631 17.2666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3205 PWs) bands (ev): -7.8034 -7.8031 -7.8019 -7.8010 -6.7827 -6.7822 -6.7710 -6.7696 -6.7676 -6.7670 5.4711 5.4817 7.9466 7.9631 9.1990 9.2345 10.1098 10.1198 10.2557 10.2734 10.8483 10.8655 11.1793 11.1907 11.3391 11.3683 11.3965 11.4185 11.5886 11.5937 11.7729 11.7970 11.7996 11.8413 11.9877 12.0273 12.0282 12.0406 12.3145 12.3525 12.3761 12.3777 12.6030 12.6257 12.6713 12.6935 13.1593 13.1808 13.2189 13.2542 13.3831 13.4067 13.4470 13.4740 13.6170 13.6310 14.2309 14.2436 14.7877 14.7886 15.2951 15.3716 15.8848 15.8919 16.1454 16.1530 16.3113 16.3287 17.8912 17.8914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3182 PWs) bands (ev): -7.8038 -7.8027 -7.8024 -7.8006 -6.7829 -6.7820 -6.7714 -6.7686 -6.7683 -6.7671 5.6613 5.6779 8.0385 8.0777 9.0617 9.0897 9.4266 9.4920 10.7992 10.8004 10.9915 11.0283 11.1734 11.1790 11.3308 11.3363 11.3924 11.4172 11.4787 11.4886 11.6516 11.6957 11.8048 11.8414 11.8880 11.9337 12.1223 12.1840 12.2092 12.2406 12.4258 12.5092 12.5813 12.6033 12.6168 12.6525 12.9611 13.0528 13.0542 13.1213 13.4835 13.5116 13.5467 13.5547 13.5654 13.6395 14.0636 14.0882 14.6231 14.6288 15.4770 15.5634 15.9189 15.9424 16.0259 16.0498 16.4804 16.5002 18.4747 18.4921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3182 PWs) bands (ev): -7.8039 -7.8031 -7.8017 -7.8006 -6.7827 -6.7819 -6.7712 -6.7695 -6.7676 -6.7671 5.5196 5.5373 7.9474 7.9608 8.9685 9.0094 9.7286 9.7894 10.6793 10.6914 11.0545 11.0765 11.1484 11.1703 11.3029 11.3268 11.4313 11.4413 11.5514 11.5626 11.6974 11.7281 11.7510 11.7756 11.8822 11.9212 12.0589 12.0751 12.2622 12.2640 12.5205 12.5368 12.7222 12.7747 12.8726 12.9509 12.9966 13.0353 13.0797 13.1111 13.4716 13.4792 13.6275 13.6656 13.7631 13.7920 13.9504 13.9838 14.5377 14.5549 15.4970 15.5477 15.8944 15.9166 16.2096 16.2241 16.5372 16.5622 17.5063 17.5211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3210 PWs) bands (ev): -7.8039 -7.8033 -7.8012 -7.8011 -6.7827 -6.7819 -6.7711 -6.7694 -6.7686 -6.7666 5.5169 5.5353 8.0690 8.0939 8.6292 8.6845 10.2293 10.2354 10.4586 10.4667 10.9183 10.9552 11.2198 11.2529 11.3345 11.3364 11.4839 11.4878 11.5325 11.5390 11.6780 11.7138 11.7621 11.7795 11.7979 11.8479 12.0131 12.0508 12.3740 12.4240 12.4536 12.4590 12.7811 12.8299 12.8432 12.8638 13.0135 13.0691 13.1536 13.1588 13.4727 13.4792 13.5998 13.6178 13.7188 13.7480 13.9522 13.9532 14.6047 14.6136 15.4506 15.5494 15.7119 15.7184 16.3435 16.3944 16.5428 16.5536 17.5890 17.5957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3182 PWs) bands (ev): -7.8039 -7.8031 -7.8017 -7.8006 -6.7827 -6.7819 -6.7712 -6.7695 -6.7676 -6.7671 5.5196 5.5373 7.9474 7.9608 8.9685 9.0094 9.7286 9.7895 10.6793 10.6914 11.0544 11.0765 11.1484 11.1703 11.3029 11.3267 11.4313 11.4413 11.5514 11.5626 11.6974 11.7281 11.7510 11.7756 11.8822 11.9212 12.0589 12.0751 12.2622 12.2640 12.5205 12.5368 12.7222 12.7747 12.8726 12.9509 12.9966 13.0353 13.0797 13.1111 13.4716 13.4792 13.6275 13.6656 13.7631 13.7920 13.9504 13.9838 14.5377 14.5549 15.4969 15.5477 15.8944 15.9166 16.2096 16.2241 16.5372 16.5622 17.5063 17.5211 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 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 14.3948 ev ! total energy = -575.10971731 Ry Harris-Foulkes estimate = -575.10971732 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -116.70437175 Ry hartree contribution = 135.82266851 Ry xc contribution = -222.02187659 Ry ewald contribution = -372.20578800 Ry smearing contrib. (-TS) = -0.00034949 Ry convergence has been achieved in 11 iterations Writing output data file ZrNi4Sn.save init_run : 7.73s CPU 4.11s WALL ( 1 calls) electrons : 192.05s CPU 106.01s WALL ( 1 calls) Called by init_run: wfcinit : 6.86s CPU 3.63s WALL ( 1 calls) potinit : 0.07s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 164.56s CPU 91.21s WALL ( 11 calls) sum_band : 24.55s CPU 13.28s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.04s WALL ( 12 calls) newd : 3.04s CPU 1.53s WALL ( 12 calls) mix_rho : 0.09s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.08s WALL ( 736 calls) cegterg : 162.60s CPU 90.26s WALL ( 352 calls) Called by sum_band: sum_band:bec : 6.37s CPU 3.25s WALL ( 352 calls) addusdens : 0.43s CPU 0.23s WALL ( 11 calls) Called by *egterg: h_psi : 101.51s CPU 56.78s WALL ( 1486 calls) s_psi : 5.79s CPU 3.03s WALL ( 1486 calls) g_psi : 0.05s CPU 0.03s WALL ( 1102 calls) cdiaghg : 51.20s CPU 28.21s WALL ( 1454 calls) cegterg:over : 4.69s CPU 2.44s WALL ( 1102 calls) cegterg:upda : 2.16s CPU 1.18s WALL ( 1102 calls) cegterg:last : 0.78s CPU 0.51s WALL ( 374 calls) cdiaghg:chol : 2.21s CPU 1.22s WALL ( 1454 calls) cdiaghg:inve : 1.28s CPU 0.74s WALL ( 1454 calls) cdiaghg:para : 2.52s CPU 1.49s WALL ( 2908 calls) Called by h_psi: h_psi:vloc : 88.76s CPU 50.08s WALL ( 1486 calls) h_psi:vnl : 12.69s CPU 6.66s WALL ( 1486 calls) add_vuspsi : 8.18s CPU 4.15s WALL ( 1486 calls) General routines calbec : 5.96s CPU 3.26s WALL ( 1838 calls) fft : 0.38s CPU 0.20s WALL ( 356 calls) ffts : 0.06s CPU 0.03s WALL ( 92 calls) fftw : 101.62s CPU 57.28s WALL ( 338308 calls) interpolate : 0.12s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 68.59s CPU 38.31s WALL ( 338756 calls) PWSCF : 3m25.00s CPU 2m 7.63s WALL This run was terminated on: 17:15: 1 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=