Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:26:42 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 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 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 33 26 8 769 548 91 Max 34 27 9 773 557 93 Sum 1213 955 295 27725 19891 3287 bravais-lattice index = 14 lattice parameter (alat) = 8.3862 a.u. unit-cell volume = 417.0473 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 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)= 8.386230 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) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 27725 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19891 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 152, 46) NL pseudopotentials 0.14 Mb ( 76, 118) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 770) G-vector shells 0.00 Mb ( 247) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 152, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.17 Mb ( 118, 2, 46) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 37.99624, renormalised to 38.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 32.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 6.9 secs total energy = -372.93131936 Ry Harris-Foulkes estimate = -374.15985859 Ry estimated scf accuracy < 1.42449039 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-03, avg # of iterations = 6.0 total cpu time spent up to now is 13.1 secs total energy = -369.30604039 Ry Harris-Foulkes estimate = -379.41273067 Ry estimated scf accuracy < 61.03431783 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-03, avg # of iterations = 4.4 total cpu time spent up to now is 18.6 secs total energy = -373.97326550 Ry Harris-Foulkes estimate = -374.00878445 Ry estimated scf accuracy < 0.18875477 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-04, avg # of iterations = 1.3 total cpu time spent up to now is 21.3 secs total energy = -373.94980845 Ry Harris-Foulkes estimate = -373.98023172 Ry estimated scf accuracy < 0.09814945 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 3.2 total cpu time spent up to now is 24.9 secs total energy = -373.97019761 Ry Harris-Foulkes estimate = -373.97294958 Ry estimated scf accuracy < 0.00930765 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 2.5 total cpu time spent up to now is 28.1 secs total energy = -373.97414110 Ry Harris-Foulkes estimate = -373.97488245 Ry estimated scf accuracy < 0.00135118 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-06, avg # of iterations = 4.2 total cpu time spent up to now is 32.9 secs total energy = -373.97471328 Ry Harris-Foulkes estimate = -373.97489478 Ry estimated scf accuracy < 0.00043516 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 2.0 total cpu time spent up to now is 36.0 secs total energy = -373.97472500 Ry Harris-Foulkes estimate = -373.97477809 Ry estimated scf accuracy < 0.00016379 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-07, avg # of iterations = 2.5 total cpu time spent up to now is 39.2 secs total energy = -373.97475106 Ry Harris-Foulkes estimate = -373.97475152 Ry estimated scf accuracy < 0.00000121 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-09, avg # of iterations = 5.0 total cpu time spent up to now is 44.6 secs total energy = -373.97475258 Ry Harris-Foulkes estimate = -373.97475278 Ry estimated scf accuracy < 0.00000071 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 1.7 total cpu time spent up to now is 47.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2445 PWs) bands (ev): -8.5844 -8.5844 -8.5844 -8.5844 -7.5570 -7.5570 -7.5570 -7.5570 -7.5559 -7.5559 2.7811 2.7811 10.1486 10.1486 10.2732 10.2732 10.2732 10.2732 10.3251 10.3251 10.3251 10.3251 11.4192 11.4192 11.4192 11.4192 11.4854 11.4854 12.4224 12.4224 12.4224 12.4224 12.6312 12.6312 12.6312 12.6312 12.6875 12.6875 15.2868 15.2868 15.2868 15.2868 15.7383 15.7383 16.1903 16.1903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2505 PWs) bands (ev): -8.5834 -8.5834 -8.5828 -8.5828 -7.5561 -7.5561 -7.5546 -7.5546 -7.5543 -7.5543 3.0257 3.0257 9.8381 9.8381 9.9572 9.9572 9.9679 9.9679 10.6571 10.6571 10.6764 10.6764 11.2963 11.2963 11.3599 11.3599 11.4017 11.4017 12.0521 12.0521 12.1606 12.1606 12.1650 12.1650 12.9169 12.9169 12.9380 12.9380 14.8031 14.8031 14.8506 14.8506 15.3643 15.3643 16.8111 16.8111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2496 PWs) bands (ev): -8.5808 -8.5808 -8.5789 -8.5789 -7.5543 -7.5543 -7.5511 -7.5511 -7.5481 -7.5481 3.7110 3.7110 8.6765 8.6765 9.6609 9.6609 9.7316 9.7316 10.8861 10.8861 10.9518 10.9518 10.9572 10.9572 11.2895 11.2895 11.3578 11.3578 11.7934 11.7934 11.9063 11.9063 11.9228 11.9228 13.1394 13.1394 13.1502 13.1502 14.7280 14.7280 14.7518 14.7518 15.1957 15.1957 16.9706 16.9706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2485 PWs) bands (ev): -8.5788 -8.5788 -8.5758 -8.5758 -7.5528 -7.5528 -7.5482 -7.5482 -7.5431 -7.5431 4.5920 4.5920 7.2932 7.2932 9.5213 9.5213 9.6041 9.6041 10.9237 10.9237 11.0098 11.0098 11.0536 11.0536 11.3531 11.3531 11.4328 11.4328 11.6525 11.6525 11.7522 11.7522 11.8088 11.8088 13.1544 13.1544 13.1763 13.1763 15.1395 15.1395 15.1956 15.1956 15.2085 15.2085 15.5735 15.5735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2505 PWs) bands (ev): -8.5834 -8.5834 -8.5828 -8.5828 -7.5561 -7.5561 -7.5546 -7.5546 -7.5543 -7.5543 3.0257 3.0257 9.8381 9.8381 9.9572 9.9572 9.9679 9.9679 10.6571 10.6571 10.6764 10.6764 11.2963 11.2963 11.3599 11.3599 11.4017 11.4017 12.0521 12.0521 12.1606 12.1606 12.1650 12.1650 12.9169 12.9169 12.9380 12.9380 14.8031 14.8031 14.8506 14.8506 15.3643 15.3643 16.8111 16.8111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2521 PWs) bands (ev): -8.5839 -8.5839 -8.5817 -8.5817 -7.5569 -7.5569 -7.5538 -7.5538 -7.5533 -7.5533 3.1030 3.1030 9.3639 9.3639 10.2562 10.2562 10.3447 10.3447 10.4411 10.4411 10.7249 10.7249 11.0275 11.0275 11.4766 11.4766 11.5265 11.5265 12.0456 12.0456 12.2274 12.2274 12.2807 12.2807 12.4183 12.4183 12.9654 12.9654 14.1067 14.1067 15.1684 15.1684 15.9728 15.9728 16.5741 16.5741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2507 PWs) bands (ev): -8.5822 -8.5822 -8.5789 -8.5789 -7.5557 -7.5557 -7.5512 -7.5512 -7.5489 -7.5489 3.6274 3.6274 8.7542 8.7542 9.8652 9.8652 10.1003 10.1003 10.7073 10.7073 10.7785 10.7785 10.9869 10.9869 11.3592 11.3592 11.5216 11.5216 11.7940 11.7940 11.8943 11.8943 12.0120 12.0120 12.6361 12.6361 13.2363 13.2363 13.9121 13.9121 14.9952 14.9952 15.8495 15.8495 17.0063 17.0063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2481 PWs) bands (ev): -8.5795 -8.5795 -8.5765 -8.5765 -7.5533 -7.5533 -7.5486 -7.5486 -7.5447 -7.5447 4.4345 4.4345 7.7827 7.7827 9.3037 9.3037 9.8361 9.8361 10.8074 10.8074 10.9340 10.9340 11.0824 11.0824 11.3602 11.3602 11.5101 11.5101 11.6302 11.6302 11.7356 11.7356 11.9307 11.9307 12.9146 12.9146 13.1173 13.1173 14.3173 14.3173 15.1750 15.1750 15.5405 15.5405 16.1462 16.1462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2488 PWs) bands (ev): -8.5785 -8.5785 -8.5759 -8.5759 -7.5522 -7.5522 -7.5477 -7.5477 -7.5437 -7.5437 4.8350 4.8350 7.2811 7.2811 9.2479 9.2479 9.6369 9.6369 10.8623 10.8623 10.9715 10.9715 11.0928 11.0928 11.4413 11.4413 11.5312 11.5312 11.6158 11.6158 11.6952 11.6952 11.8241 11.8241 12.9012 12.9012 13.1773 13.1773 14.7607 14.7607 15.1208 15.1208 15.1658 15.1658 16.3503 16.3503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2488 PWs) bands (ev): -8.5800 -8.5800 -8.5772 -8.5772 -7.5531 -7.5531 -7.5498 -7.5498 -7.5459 -7.5459 4.1639 4.1639 8.1940 8.1940 9.4905 9.4905 9.5844 9.5844 10.7705 10.7705 10.9753 10.9753 11.0470 11.0470 11.2751 11.2751 11.5779 11.5779 11.6195 11.6195 11.8089 11.8089 11.9051 11.9051 12.6892 12.6892 13.5108 13.5108 14.4279 14.4279 15.1208 15.1208 15.6938 15.6938 16.2363 16.2363 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2515 PWs) bands (ev): -8.5824 -8.5824 -8.5802 -8.5802 -7.5548 -7.5548 -7.5533 -7.5533 -7.5503 -7.5503 3.4132 3.4132 9.2130 9.2130 9.6526 9.6526 10.1481 10.1481 10.6268 10.6268 10.9334 10.9334 10.9768 10.9768 11.1915 11.1915 11.5323 11.5323 11.8824 11.8824 11.9751 11.9751 11.9961 11.9961 12.5395 12.5395 13.5848 13.5848 14.1502 14.1502 14.9783 14.9783 15.8122 15.8122 16.6796 16.6796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2496 PWs) bands (ev): -8.5808 -8.5808 -8.5789 -8.5789 -7.5543 -7.5543 -7.5511 -7.5511 -7.5481 -7.5481 3.7110 3.7110 8.6765 8.6765 9.6609 9.6609 9.7316 9.7316 10.8861 10.8861 10.9518 10.9518 10.9572 10.9572 11.2895 11.2895 11.3578 11.3578 11.7934 11.7934 11.9063 11.9063 11.9228 11.9228 13.1394 13.1394 13.1502 13.1502 14.7280 14.7280 14.7518 14.7518 15.1957 15.1957 16.9706 16.9706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2507 PWs) bands (ev): -8.5822 -8.5822 -8.5789 -8.5789 -7.5557 -7.5557 -7.5512 -7.5512 -7.5489 -7.5489 3.6274 3.6274 8.7542 8.7542 9.8652 9.8652 10.1003 10.1003 10.7073 10.7073 10.7785 10.7785 10.9869 10.9869 11.3592 11.3592 11.5216 11.5216 11.7940 11.7940 11.8943 11.8943 12.0120 12.0120 12.6361 12.6361 13.2363 13.2363 13.9121 13.9121 14.9952 14.9952 15.8495 15.8495 17.0063 17.0063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2493 PWs) bands (ev): -8.5826 -8.5826 -8.5775 -8.5775 -7.5573 -7.5573 -7.5501 -7.5501 -7.5465 -7.5465 3.9397 3.9397 8.3004 8.3004 10.1628 10.1628 10.4189 10.4189 10.5411 10.5411 10.7342 10.7342 10.9337 10.9337 11.5779 11.5779 11.6133 11.6133 11.7359 11.7359 11.8102 11.8102 12.0059 12.0059 12.4065 12.4065 13.0333 13.0333 13.1965 13.1965 14.8643 14.8643 16.3835 16.3835 16.6211 16.6211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2481 PWs) bands (ev): -8.5811 -8.5811 -8.5766 -8.5766 -7.5559 -7.5559 -7.5496 -7.5496 -7.5437 -7.5437 4.5150 4.5150 7.9603 7.9603 9.4010 9.4010 10.3323 10.3323 10.6532 10.6532 10.9122 10.9122 11.0198 11.0198 11.3540 11.3540 11.4449 11.4449 11.7233 11.7233 11.8338 11.8338 12.0405 12.0405 12.6023 12.6023 12.9040 12.9040 13.3379 13.3379 14.8967 14.8967 15.7225 15.7225 16.1305 16.1305 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 0.9701 0.9701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2498 PWs) bands (ev): -8.5788 -8.5788 -8.5768 -8.5768 -7.5529 -7.5529 -7.5489 -7.5489 -7.5437 -7.5437 4.9644 4.9644 7.8501 7.8501 8.6705 8.6705 10.0009 10.0009 10.6623 10.6623 10.9314 10.9314 11.2011 11.2011 11.4067 11.4067 11.4673 11.4673 11.6964 11.6964 11.7502 11.7502 11.8975 11.8975 12.7134 12.7134 12.9656 12.9656 13.7286 13.7286 15.1656 15.1656 15.3620 15.3620 15.9920 15.9920 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2492 PWs) bands (ev): -8.5787 -8.5787 -8.5766 -8.5766 -7.5520 -7.5520 -7.5478 -7.5478 -7.5455 -7.5455 4.7598 4.7598 7.9914 7.9914 8.7193 8.7193 9.6903 9.6903 10.6833 10.6833 10.9405 10.9405 11.3151 11.3151 11.3746 11.3746 11.5161 11.5161 11.6279 11.6279 11.7883 11.7883 11.8064 11.8064 12.6202 12.6202 13.3131 13.3131 14.5213 14.5213 14.7145 14.7145 15.5481 15.5481 15.8393 15.8393 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 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2488 PWs) bands (ev): -8.5800 -8.5800 -8.5772 -8.5772 -7.5531 -7.5531 -7.5498 -7.5498 -7.5459 -7.5459 4.1639 4.1639 8.1940 8.1940 9.4905 9.4905 9.5844 9.5844 10.7705 10.7705 10.9753 10.9753 11.0470 11.0470 11.2751 11.2751 11.5779 11.5779 11.6195 11.6195 11.8089 11.8089 11.9051 11.9051 12.6892 12.6892 13.5108 13.5108 14.4279 14.4279 15.1208 15.1208 15.6938 15.6938 16.2363 16.2363 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2485 PWs) bands (ev): -8.5788 -8.5788 -8.5758 -8.5758 -7.5528 -7.5528 -7.5482 -7.5482 -7.5431 -7.5431 4.5920 4.5920 7.2932 7.2932 9.5213 9.5213 9.6041 9.6041 10.9237 10.9237 11.0098 11.0098 11.0536 11.0536 11.3531 11.3531 11.4328 11.4328 11.6525 11.6525 11.7522 11.7522 11.8088 11.8088 13.1544 13.1544 13.1763 13.1763 15.1395 15.1395 15.1956 15.1956 15.2085 15.2085 15.5735 15.5735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2481 PWs) bands (ev): -8.5795 -8.5795 -8.5765 -8.5765 -7.5533 -7.5533 -7.5486 -7.5486 -7.5447 -7.5447 4.4345 4.4345 7.7827 7.7827 9.3037 9.3037 9.8361 9.8361 10.8074 10.8074 10.9340 10.9340 11.0824 11.0824 11.3602 11.3602 11.5101 11.5101 11.6302 11.6302 11.7356 11.7356 11.9307 11.9307 12.9146 12.9146 13.1173 13.1173 14.3173 14.3173 15.1750 15.1750 15.5405 15.5405 16.1462 16.1462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2481 PWs) bands (ev): -8.5811 -8.5811 -8.5766 -8.5766 -7.5559 -7.5559 -7.5496 -7.5496 -7.5437 -7.5437 4.5150 4.5150 7.9603 7.9603 9.4010 9.4010 10.3323 10.3323 10.6532 10.6532 10.9122 10.9122 11.0198 11.0198 11.3540 11.3540 11.4449 11.4449 11.7233 11.7233 11.8338 11.8338 12.0405 12.0405 12.6023 12.6023 12.9040 12.9040 13.3379 13.3379 14.8967 14.8967 15.7225 15.7225 16.1305 16.1305 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 0.9701 0.9701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2478 PWs) bands (ev): -8.5817 -8.5817 -8.5765 -8.5765 -7.5577 -7.5577 -7.5508 -7.5508 -7.5413 -7.5413 4.7578 4.7578 7.8081 7.8081 9.6217 9.6217 10.5814 10.5814 10.7004 10.7004 10.7645 10.7645 11.0135 11.0135 11.2357 11.2357 11.2697 11.2697 11.9684 11.9684 12.0105 12.0105 12.1402 12.1402 12.4008 12.4008 12.6992 12.6992 12.9981 12.9981 14.5680 14.5680 15.6042 15.6042 15.6656 15.6656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2488 PWs) bands (ev): -8.5806 -8.5806 -8.5766 -8.5766 -7.5560 -7.5560 -7.5508 -7.5508 -7.5414 -7.5414 4.9481 4.9481 7.8795 7.8795 9.1134 9.1134 10.4486 10.4486 10.5377 10.5377 10.9785 10.9785 11.0060 11.0060 11.2635 11.2635 11.2996 11.2996 11.8770 11.8770 11.9392 11.9392 12.0071 12.0071 12.6314 12.6314 12.6765 12.6765 13.1913 13.1913 14.9028 14.9028 15.3671 15.3671 15.4332 15.4332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2498 PWs) bands (ev): -8.5788 -8.5788 -8.5768 -8.5768 -7.5529 -7.5529 -7.5489 -7.5489 -7.5437 -7.5437 4.9644 4.9644 7.8501 7.8501 8.6705 8.6705 10.0009 10.0009 10.6623 10.6623 10.9314 10.9314 11.2011 11.2011 11.4067 11.4067 11.4673 11.4673 11.6964 11.6964 11.7502 11.7502 11.8975 11.8975 12.7134 12.7134 12.9656 12.9656 13.7286 13.7286 15.1656 15.1656 15.3620 15.3620 15.9920 15.9920 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2488 PWs) bands (ev): -8.5785 -8.5785 -8.5759 -8.5759 -7.5522 -7.5522 -7.5477 -7.5477 -7.5437 -7.5437 4.8350 4.8350 7.2811 7.2811 9.2479 9.2479 9.6369 9.6369 10.8623 10.8623 10.9715 10.9715 11.0928 11.0928 11.4413 11.4413 11.5312 11.5312 11.6158 11.6158 11.6952 11.6952 11.8241 11.8241 12.9012 12.9012 13.1773 13.1773 14.7607 14.7607 15.1208 15.1208 15.1658 15.1658 16.3503 16.3503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2507 PWs) bands (ev): -8.5822 -8.5822 -8.5789 -8.5789 -7.5557 -7.5557 -7.5512 -7.5512 -7.5489 -7.5489 3.6274 3.6274 8.7542 8.7542 9.8652 9.8652 10.1003 10.1003 10.7073 10.7073 10.7785 10.7785 10.9869 10.9869 11.3592 11.3592 11.5216 11.5216 11.7940 11.7940 11.8943 11.8943 12.0120 12.0120 12.6361 12.6361 13.2363 13.2363 13.9121 13.9121 14.9952 14.9952 15.8495 15.8495 17.0063 17.0063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2515 PWs) bands (ev): -8.5824 -8.5824 -8.5802 -8.5802 -7.5548 -7.5548 -7.5533 -7.5533 -7.5503 -7.5503 3.4132 3.4132 9.2130 9.2130 9.6526 9.6526 10.1481 10.1481 10.6268 10.6268 10.9334 10.9334 10.9768 10.9768 11.1915 11.1915 11.5323 11.5323 11.8824 11.8824 11.9751 11.9751 11.9961 11.9961 12.5395 12.5395 13.5848 13.5848 14.1502 14.1502 14.9783 14.9783 15.8122 15.8122 16.6796 16.6796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2484 PWs) bands (ev): -8.5808 -8.5808 -8.5771 -8.5771 -7.5546 -7.5546 -7.5493 -7.5493 -7.5460 -7.5460 4.1992 4.1992 8.2512 8.2512 9.4854 9.4854 9.8463 9.8463 10.7466 10.7466 10.8982 10.8982 11.1563 11.1563 11.1996 11.1996 11.5926 11.5926 11.6847 11.6847 11.7816 11.7816 11.9599 11.9599 12.5562 12.5562 13.3835 13.3835 13.7667 13.7667 15.0622 15.0622 15.9458 15.9458 16.4090 16.4090 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 0.5323 0.5323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2483 PWs) bands (ev): -8.5788 -8.5788 -8.5765 -8.5765 -7.5528 -7.5528 -7.5476 -7.5476 -7.5449 -7.5449 4.8320 4.8320 7.7867 7.7867 8.8850 8.8850 9.7835 9.7835 10.7318 10.7318 11.0297 11.0297 11.1109 11.1109 11.3679 11.3679 11.5456 11.5456 11.6520 11.6520 11.7237 11.7237 11.9047 11.9047 12.7065 12.7065 13.0227 13.0227 14.3043 14.3043 14.8632 14.8632 15.3277 15.3277 16.0547 16.0547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2481 PWs) bands (ev): -8.5795 -8.5795 -8.5765 -8.5765 -7.5533 -7.5533 -7.5486 -7.5486 -7.5447 -7.5447 4.4345 4.4345 7.7827 7.7827 9.3037 9.3037 9.8361 9.8361 10.8074 10.8074 10.9340 10.9340 11.0824 11.0824 11.3602 11.3602 11.5101 11.5101 11.6302 11.6302 11.7356 11.7356 11.9307 11.9307 12.9146 12.9146 13.1173 13.1173 14.3173 14.3173 15.1750 15.1750 15.5405 15.5405 16.1462 16.1462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2488 PWs) bands (ev): -8.5800 -8.5800 -8.5772 -8.5772 -7.5531 -7.5531 -7.5498 -7.5498 -7.5459 -7.5459 4.1639 4.1639 8.1940 8.1940 9.4905 9.4905 9.5844 9.5844 10.7705 10.7705 10.9753 10.9753 11.0470 11.0470 11.2751 11.2751 11.5779 11.5779 11.6195 11.6195 11.8089 11.8089 11.9051 11.9051 12.6892 12.6892 13.5108 13.5108 14.4279 14.4279 15.1208 15.1208 15.6938 15.6938 16.2363 16.2363 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2484 PWs) bands (ev): -8.5808 -8.5808 -8.5771 -8.5771 -7.5546 -7.5546 -7.5493 -7.5493 -7.5460 -7.5460 4.1992 4.1992 8.2512 8.2512 9.4854 9.4854 9.8463 9.8463 10.7466 10.7466 10.8982 10.8982 11.1563 11.1563 11.1996 11.1996 11.5926 11.5926 11.6847 11.6847 11.7816 11.7816 11.9599 11.9599 12.5562 12.5562 13.3835 13.3835 13.7667 13.7667 15.0622 15.0622 15.9458 15.9458 16.4090 16.4090 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 0.5323 0.5323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2481 PWs) bands (ev): -8.5811 -8.5811 -8.5766 -8.5766 -7.5559 -7.5559 -7.5496 -7.5496 -7.5437 -7.5437 4.5150 4.5150 7.9603 7.9603 9.4010 9.4010 10.3323 10.3323 10.6532 10.6532 10.9122 10.9122 11.0198 11.0198 11.3540 11.3540 11.4449 11.4449 11.7233 11.7233 11.8338 11.8338 12.0405 12.0405 12.6023 12.6023 12.9040 12.9040 13.3379 13.3379 14.8967 14.8967 15.7225 15.7225 16.1305 16.1305 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 0.9701 0.9701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2485 PWs) bands (ev): -8.5800 -8.5800 -8.5767 -8.5767 -7.5549 -7.5549 -7.5497 -7.5497 -7.5427 -7.5427 4.8986 4.8986 7.9442 7.9442 9.0080 9.0080 10.0141 10.0141 10.7566 10.7566 11.0231 11.0231 11.0313 11.0313 11.2537 11.2537 11.4279 11.4279 11.6959 11.6959 11.9280 11.9280 11.9811 11.9811 12.5967 12.5967 12.7328 12.7328 13.5947 13.5947 14.9778 14.9778 15.1726 15.1726 15.6472 15.6472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2484 PWs) bands (ev): -8.5783 -8.5783 -8.5773 -8.5773 -7.5532 -7.5532 -7.5480 -7.5480 -7.5442 -7.5442 5.0453 5.0453 8.2617 8.2617 8.3595 8.3595 9.8051 9.8051 10.6888 10.6888 11.0002 11.0002 11.1604 11.1604 11.3424 11.3424 11.4939 11.4939 11.6249 11.6249 11.8604 11.8604 11.9055 11.9055 12.6420 12.6420 12.7671 12.7671 14.0776 14.0776 14.7286 14.7286 15.3685 15.3685 15.5673 15.5673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2483 PWs) bands (ev): -8.5788 -8.5788 -8.5765 -8.5765 -7.5528 -7.5528 -7.5476 -7.5476 -7.5449 -7.5449 4.8320 4.8320 7.7867 7.7867 8.8850 8.8850 9.7835 9.7835 10.7318 10.7318 11.0297 11.0297 11.1109 11.1109 11.3679 11.3679 11.5456 11.5456 11.6520 11.6520 11.7237 11.7237 11.9047 11.9047 12.7065 12.7065 13.0227 13.0227 14.3043 14.3043 14.8632 14.8632 15.3277 15.3277 16.0547 16.0547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2488 PWs) bands (ev): -8.5785 -8.5785 -8.5759 -8.5759 -7.5522 -7.5522 -7.5477 -7.5477 -7.5437 -7.5437 4.8350 4.8350 7.2811 7.2811 9.2479 9.2479 9.6369 9.6369 10.8623 10.8623 10.9715 10.9715 11.0928 11.0928 11.4413 11.4413 11.5312 11.5312 11.6158 11.6158 11.6952 11.6952 11.8241 11.8241 12.9012 12.9012 13.1773 13.1773 14.7607 14.7607 15.1208 15.1208 15.1658 15.1658 16.3503 16.3503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2483 PWs) bands (ev): -8.5788 -8.5788 -8.5765 -8.5765 -7.5528 -7.5528 -7.5476 -7.5476 -7.5449 -7.5449 4.8320 4.8320 7.7867 7.7867 8.8850 8.8850 9.7835 9.7835 10.7318 10.7318 11.0297 11.0297 11.1109 11.1109 11.3679 11.3679 11.5456 11.5456 11.6520 11.6520 11.7237 11.7237 11.9047 11.9047 12.7065 12.7065 13.0227 13.0227 14.3043 14.3043 14.8632 14.8632 15.3277 15.3277 16.0547 16.0547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2485 PWs) bands (ev): -8.5800 -8.5800 -8.5767 -8.5767 -7.5549 -7.5549 -7.5497 -7.5497 -7.5427 -7.5427 4.8986 4.8986 7.9442 7.9442 9.0080 9.0080 10.0141 10.0141 10.7566 10.7566 11.0231 11.0231 11.0313 11.0313 11.2537 11.2537 11.4279 11.4279 11.6959 11.6959 11.9280 11.9280 11.9811 11.9811 12.5967 12.5967 12.7328 12.7328 13.5947 13.5947 14.9778 14.9778 15.1726 15.1726 15.6472 15.6472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2488 PWs) bands (ev): -8.5806 -8.5806 -8.5766 -8.5766 -7.5560 -7.5560 -7.5508 -7.5508 -7.5414 -7.5414 4.9481 4.9481 7.8795 7.8795 9.1134 9.1134 10.4486 10.4486 10.5377 10.5377 10.9785 10.9785 11.0060 11.0060 11.2635 11.2635 11.2996 11.2996 11.8770 11.8770 11.9392 11.9392 12.0071 12.0071 12.6314 12.6314 12.6765 12.6765 13.1913 13.1913 14.9028 14.9028 15.3671 15.3671 15.4332 15.4332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2498 PWs) bands (ev): -8.5788 -8.5788 -8.5768 -8.5768 -7.5529 -7.5529 -7.5489 -7.5489 -7.5437 -7.5437 4.9644 4.9644 7.8501 7.8501 8.6705 8.6705 10.0009 10.0009 10.6623 10.6623 10.9314 10.9314 11.2011 11.2011 11.4067 11.4067 11.4673 11.4673 11.6964 11.6964 11.7502 11.7502 11.8975 11.8975 12.7134 12.7134 12.9656 12.9656 13.7286 13.7286 15.1656 15.1656 15.3620 15.3620 15.9920 15.9920 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2483 PWs) bands (ev): -8.5788 -8.5788 -8.5765 -8.5765 -7.5528 -7.5528 -7.5476 -7.5476 -7.5449 -7.5449 4.8320 4.8320 7.7867 7.7867 8.8850 8.8850 9.7835 9.7835 10.7318 10.7318 11.0297 11.0297 11.1109 11.1109 11.3679 11.3679 11.5456 11.5456 11.6520 11.6520 11.7237 11.7237 11.9047 11.9047 12.7065 12.7065 13.0227 13.0227 14.3043 14.3043 14.8632 14.8632 15.3277 15.3277 16.0547 16.0547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2492 PWs) bands (ev): -8.5787 -8.5787 -8.5766 -8.5766 -7.5520 -7.5520 -7.5478 -7.5478 -7.5455 -7.5455 4.7598 4.7598 7.9914 7.9914 8.7193 8.7193 9.6903 9.6903 10.6833 10.6833 10.9405 10.9405 11.3151 11.3151 11.3746 11.3746 11.5161 11.5161 11.6279 11.6279 11.7883 11.7883 11.8064 11.8064 12.6202 12.6202 13.3131 13.3131 14.5213 14.5213 14.7145 14.7145 15.5481 15.5481 15.8393 15.8393 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 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2484 PWs) bands (ev): -8.5783 -8.5783 -8.5773 -8.5773 -7.5532 -7.5532 -7.5480 -7.5480 -7.5442 -7.5442 5.0453 5.0453 8.2617 8.2617 8.3595 8.3595 9.8051 9.8051 10.6888 10.6888 11.0002 11.0002 11.1604 11.1604 11.3424 11.3424 11.4939 11.4939 11.6249 11.6249 11.8604 11.8604 11.9055 11.9055 12.6420 12.6420 12.7671 12.7671 14.0776 14.0776 14.7286 14.7286 15.3685 15.3685 15.5673 15.5673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.3853 ev ! total energy = -373.97475265 Ry Harris-Foulkes estimate = -373.97475265 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -88.48398739 Ry hartree contribution = 89.57825341 Ry xc contribution = -138.44389317 Ry ewald contribution = -236.62500764 Ry smearing contrib. (-TS) = -0.00011786 Ry convergence has been achieved in 11 iterations Writing output data file ZrNi2Sn.save init_run : 1.57s CPU 1.65s WALL ( 1 calls) electrons : 42.78s CPU 43.67s WALL ( 1 calls) Called by init_run: wfcinit : 1.39s CPU 1.44s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 36.40s CPU 37.17s WALL ( 11 calls) sum_band : 5.82s CPU 5.90s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.03s WALL ( 12 calls) newd : 0.51s CPU 0.54s WALL ( 12 calls) mix_rho : 0.03s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 1012 calls) cegterg : 35.13s CPU 35.80s WALL ( 484 calls) Called by sum_band: sum_band:bec : 1.49s CPU 1.49s WALL ( 484 calls) addusdens : 0.22s CPU 0.22s WALL ( 11 calls) Called by *egterg: h_psi : 22.81s CPU 23.19s WALL ( 2070 calls) s_psi : 0.96s CPU 1.11s WALL ( 2070 calls) g_psi : 0.04s CPU 0.04s WALL ( 1542 calls) cdiaghg : 10.24s CPU 10.35s WALL ( 2026 calls) cegterg:over : 0.89s CPU 0.84s WALL ( 1542 calls) cegterg:upda : 0.60s CPU 0.61s WALL ( 1542 calls) cegterg:last : 0.20s CPU 0.25s WALL ( 502 calls) cdiaghg:chol : 0.56s CPU 0.57s WALL ( 2026 calls) cdiaghg:inve : 0.34s CPU 0.36s WALL ( 2026 calls) cdiaghg:para : 0.55s CPU 0.60s WALL ( 4052 calls) Called by h_psi: h_psi:vloc : 20.16s CPU 20.60s WALL ( 2070 calls) h_psi:vnl : 2.61s CPU 2.55s WALL ( 2070 calls) add_vuspsi : 1.40s CPU 1.38s WALL ( 2070 calls) General routines calbec : 1.51s CPU 1.50s WALL ( 2554 calls) fft : 0.07s CPU 0.07s WALL ( 356 calls) ffts : 0.02s CPU 0.01s WALL ( 92 calls) fftw : 22.26s CPU 22.79s WALL ( 299644 calls) interpolate : 0.04s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 8.18s CPU 8.42s WALL ( 300092 calls) PWSCF : 47.58s CPU 49.86s WALL This run was terminated on: 20:27:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=