Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:38:13 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 file Cu.rel-pbe-dn-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 30 23 7 665 441 73 Max 32 24 8 667 457 76 Sum 1099 847 253 23973 16145 2685 bravais-lattice index = 14 lattice parameter (alat) = 7.9693 a.u. unit-cell volume = 357.8899 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 48.0000 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)= 7.969324 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 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. # 2 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 PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Sn 14.00 118.71000 Sn( 1.00) Ni 10.00 58.69340 Ni( 1.00) Cu 11.00 63.54600 Cu( 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: 23973 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16145 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 130, 56) NL pseudopotentials 0.13 Mb ( 65, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 666) G-vector shells 0.00 Mb ( 221) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 130, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 45.99819, renormalised to 46.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 33.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 7.9 secs total energy = -507.78574732 Ry Harris-Foulkes estimate = -509.12198235 Ry estimated scf accuracy < 1.52178638 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 4.5 total cpu time spent up to now is 13.0 secs total energy = -505.31904577 Ry Harris-Foulkes estimate = -514.73702350 Ry estimated scf accuracy < 50.66007915 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 3.4 total cpu time spent up to now is 17.3 secs total energy = -508.89616460 Ry Harris-Foulkes estimate = -509.02388798 Ry estimated scf accuracy < 0.44775271 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-04, avg # of iterations = 2.0 total cpu time spent up to now is 20.2 secs total energy = -508.93045726 Ry Harris-Foulkes estimate = -508.93987484 Ry estimated scf accuracy < 0.04375467 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-05, avg # of iterations = 2.0 total cpu time spent up to now is 23.0 secs total energy = -508.93206570 Ry Harris-Foulkes estimate = -508.93376537 Ry estimated scf accuracy < 0.00797232 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 3.0 total cpu time spent up to now is 26.2 secs total energy = -508.93311690 Ry Harris-Foulkes estimate = -508.93324813 Ry estimated scf accuracy < 0.00024879 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-07, avg # of iterations = 3.3 total cpu time spent up to now is 30.2 secs total energy = -508.93320343 Ry Harris-Foulkes estimate = -508.93321490 Ry estimated scf accuracy < 0.00003124 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-08, avg # of iterations = 1.4 total cpu time spent up to now is 32.8 secs total energy = -508.93320547 Ry Harris-Foulkes estimate = -508.93320684 Ry estimated scf accuracy < 0.00000394 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-09, avg # of iterations = 2.9 total cpu time spent up to now is 36.2 secs total energy = -508.93320641 Ry Harris-Foulkes estimate = -508.93320650 Ry estimated scf accuracy < 0.00000050 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 1.6 total cpu time spent up to now is 38.8 secs total energy = -508.93320643 Ry Harris-Foulkes estimate = -508.93320644 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 2.6 total cpu time spent up to now is 41.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev): -7.4822 -7.4822 -7.4822 -7.4822 -6.4824 -6.4824 -6.4411 -6.4411 -6.4411 -6.4411 3.0756 3.0756 10.0537 10.0537 10.0587 10.0587 10.0587 10.0587 10.5228 10.5228 10.5228 10.5228 11.5600 11.5600 11.5600 11.5600 11.7135 11.7135 12.1218 12.1218 12.1218 12.1218 12.9381 12.9381 12.9381 12.9381 13.0340 13.0340 13.7933 13.7933 13.7933 13.7933 17.2101 17.2101 17.6083 17.6083 17.7403 17.7403 17.7403 17.7403 19.1171 19.1171 19.1636 19.1636 19.1636 19.1636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2016 PWs) bands (ev): -7.4816 -7.4816 -7.4805 -7.4805 -6.4806 -6.4806 -6.4415 -6.4415 -6.4384 -6.4384 3.3336 3.3336 9.8501 9.8501 10.0764 10.0764 10.0782 10.0782 10.5939 10.5939 10.6033 10.6033 11.5204 11.5204 11.5400 11.5400 11.6833 11.6833 11.9700 11.9700 11.9835 11.9835 12.4884 12.4884 13.0231 13.0231 13.0955 13.0955 13.7336 13.7336 13.7528 13.7528 15.6948 15.6948 17.1403 17.1403 17.3819 17.3819 17.7637 17.7637 19.1900 19.1900 19.3799 19.3799 19.6847 19.6847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2012 PWs) bands (ev): -7.4802 -7.4802 -7.4767 -7.4767 -6.4765 -6.4765 -6.4423 -6.4423 -6.4323 -6.4323 4.0776 4.0776 9.0548 9.0548 10.1481 10.1481 10.1569 10.1569 10.7614 10.7614 10.7889 10.7889 11.3940 11.3940 11.3988 11.3988 11.5176 11.5176 11.5796 11.5796 11.7245 11.7245 11.7414 11.7414 13.1115 13.1115 13.1986 13.1986 13.6734 13.6734 13.7321 13.7321 14.4944 14.4944 16.9072 16.9072 17.0599 17.0599 17.1813 17.1813 18.4945 18.4945 18.6322 18.6322 19.9077 19.9077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2015 PWs) bands (ev): -7.4791 -7.4791 -7.4737 -7.4737 -6.4735 -6.4735 -6.4428 -6.4428 -6.4274 -6.4274 5.1031 5.1031 7.7198 7.7198 10.2318 10.2318 10.2619 10.2619 10.9452 10.9452 10.9491 10.9491 11.1113 11.1113 11.2231 11.2231 11.2794 11.2794 11.3668 11.3668 11.5350 11.5350 11.6192 11.6192 13.0987 13.0987 13.1928 13.1928 13.7025 13.7025 13.7991 13.7991 13.9506 13.9506 16.9166 16.9166 16.9347 16.9347 17.0797 17.0797 17.7703 17.7703 17.8311 17.8311 19.7580 19.7580 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 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 0.1650-0.0583 ( 2016 PWs) bands (ev): -7.4816 -7.4816 -7.4805 -7.4805 -6.4806 -6.4806 -6.4415 -6.4415 -6.4384 -6.4384 3.3336 3.3336 9.8501 9.8501 10.0764 10.0764 10.0782 10.0782 10.5939 10.5939 10.6033 10.6033 11.5204 11.5204 11.5400 11.5400 11.6833 11.6833 11.9700 11.9700 11.9835 11.9835 12.4884 12.4884 13.0231 13.0231 13.0955 13.0955 13.7336 13.7336 13.7528 13.7528 15.6948 15.6948 17.1403 17.1403 17.3819 17.3819 17.7637 17.7637 19.1900 19.1900 19.3799 19.3799 19.6847 19.6847 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 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 0.1650 0.1166 ( 2017 PWs) bands (ev): -7.4814 -7.4814 -7.4799 -7.4799 -6.4801 -6.4801 -6.4401 -6.4401 -6.4391 -6.4391 3.4190 3.4190 9.7029 9.7029 10.1607 10.1607 10.1662 10.1662 10.5793 10.5793 10.6189 10.6189 11.4962 11.4962 11.5210 11.5210 11.6432 11.6432 11.8304 11.8304 12.1158 12.1158 12.7374 12.7374 12.7961 12.7961 13.0384 13.0384 13.6786 13.6786 13.7450 13.7450 16.0017 16.0017 16.2809 16.2809 16.4268 16.4268 18.0357 18.0357 18.3935 18.3935 19.9298 19.9298 20.1904 20.1904 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 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 0.1650 0.2916 ( 2003 PWs) bands (ev): -7.4802 -7.4802 -7.4771 -7.4771 -6.4770 -6.4770 -6.4407 -6.4407 -6.4343 -6.4343 4.0005 4.0005 9.2671 9.2671 10.1613 10.1613 10.2752 10.2752 10.6897 10.6897 10.7324 10.7324 11.2445 11.2445 11.4477 11.4477 11.5328 11.5328 11.6935 11.6935 11.8976 11.8976 12.0897 12.0897 12.7960 12.7960 13.2149 13.2149 13.5703 13.5703 13.7013 13.7013 14.7958 14.7958 15.7175 15.7175 15.8234 15.8234 17.4921 17.4921 18.8296 18.8296 19.6953 19.6953 20.3200 20.3200 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2012 PWs) bands (ev): -7.4787 -7.4787 -7.4743 -7.4743 -6.4735 -6.4735 -6.4413 -6.4413 -6.4295 -6.4295 4.9600 4.9600 8.2792 8.2792 10.0076 10.0076 10.3625 10.3625 10.7782 10.7782 10.8849 10.8849 11.0706 11.0706 11.3013 11.3013 11.4022 11.4022 11.4387 11.4387 11.5738 11.5738 11.7367 11.7367 12.9648 12.9648 13.1383 13.1383 13.6265 13.6265 13.7385 13.7385 14.0290 14.0290 15.3433 15.3433 15.5108 15.5108 17.0943 17.0943 19.3276 19.3276 19.8069 19.8069 20.9301 20.9301 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 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 0.1650-0.5832 ( 2002 PWs) bands (ev): -7.4782 -7.4782 -7.4735 -7.4735 -6.4723 -6.4723 -6.4416 -6.4416 -6.4281 -6.4281 5.4918 5.4918 7.6625 7.6625 9.9695 9.9695 10.3219 10.3219 10.7409 10.7409 11.0237 11.0237 11.1075 11.1075 11.1937 11.1937 11.3209 11.3209 11.3760 11.3760 11.5203 11.5203 11.6506 11.6506 12.9247 12.9247 13.1513 13.1513 13.6663 13.6663 13.7764 13.7764 13.8677 13.8677 15.0775 15.0775 15.8025 15.8025 17.0333 17.0333 19.1774 19.1774 19.3441 19.3441 21.4914 21.4914 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 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 0.1650-0.4082 ( 2004 PWs) bands (ev): -7.4790 -7.4790 -7.4752 -7.4752 -6.4743 -6.4743 -6.4414 -6.4414 -6.4308 -6.4308 4.6151 4.6151 8.7096 8.7096 10.0688 10.0688 10.1747 10.1747 10.7144 10.7144 10.9298 10.9298 11.1642 11.1642 11.2718 11.2718 11.3588 11.3588 11.5182 11.5182 11.6124 11.6124 11.8835 11.8835 12.7173 12.7173 13.3460 13.3460 13.6255 13.6255 13.7398 13.7398 14.2384 14.2384 15.0992 15.0992 16.5428 16.5428 17.2981 17.2981 19.1682 19.1682 19.2931 19.2931 21.1959 21.1959 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 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 0.1650-0.2333 ( 2005 PWs) bands (ev): -7.4806 -7.4806 -7.4783 -7.4783 -6.4780 -6.4780 -6.4413 -6.4413 -6.4354 -6.4354 3.7541 3.7541 9.5149 9.5149 10.0724 10.0724 10.1914 10.1914 10.6304 10.6304 10.7368 10.7368 11.4363 11.4363 11.4765 11.4765 11.5937 11.5937 11.7018 11.7018 11.7746 11.7746 12.4414 12.4414 12.5316 12.5316 13.3528 13.3528 13.6186 13.6186 13.7341 13.7341 15.1322 15.1322 15.5243 15.5243 17.3607 17.3607 17.9290 17.9290 19.2974 19.2974 19.6010 19.6010 19.6778 19.6778 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 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 0.3299-0.1166 ( 2012 PWs) bands (ev): -7.4802 -7.4802 -7.4767 -7.4767 -6.4765 -6.4765 -6.4423 -6.4423 -6.4323 -6.4323 4.0776 4.0776 9.0548 9.0548 10.1481 10.1481 10.1569 10.1569 10.7614 10.7614 10.7889 10.7889 11.3940 11.3940 11.3988 11.3988 11.5176 11.5176 11.5796 11.5796 11.7245 11.7245 11.7414 11.7414 13.1115 13.1115 13.1986 13.1986 13.6734 13.6734 13.7321 13.7321 14.4944 14.4944 16.9072 16.9072 17.0599 17.0599 17.1813 17.1813 18.4945 18.4945 18.6322 18.6322 19.9077 19.9077 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 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 0.3299 0.0583 ( 2003 PWs) bands (ev): -7.4802 -7.4802 -7.4771 -7.4771 -6.4770 -6.4770 -6.4407 -6.4407 -6.4343 -6.4343 4.0005 4.0005 9.2671 9.2671 10.1613 10.1613 10.2752 10.2752 10.6897 10.6897 10.7324 10.7324 11.2445 11.2445 11.4477 11.4477 11.5328 11.5328 11.6935 11.6935 11.8976 11.8976 12.0897 12.0897 12.7960 12.7960 13.2149 13.2149 13.5703 13.5703 13.7013 13.7013 14.7958 14.7958 15.7175 15.7175 15.8234 15.8234 17.4921 17.4921 18.8296 18.8296 19.6953 19.6953 20.3200 20.3200 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2008 PWs) bands (ev): -7.4799 -7.4799 -7.4754 -7.4754 -6.4759 -6.4759 -6.4389 -6.4389 -6.4335 -6.4335 4.4020 4.4020 8.9738 8.9738 10.4635 10.4635 10.4746 10.4746 10.6353 10.6353 10.7139 10.7139 10.9376 10.9376 11.4079 11.4079 11.4953 11.4953 11.7576 11.7576 12.1033 12.1033 12.3560 12.3560 12.4287 12.4287 13.0423 13.0423 13.2433 13.2433 13.6276 13.6276 14.6837 14.6837 14.8194 14.8194 14.8988 14.8988 16.6387 16.6387 17.4499 17.4499 21.7274 21.7274 22.0584 22.0584 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 0.9986 0.9986 0.6689 0.6689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2017 PWs) bands (ev): -7.4787 -7.4787 -7.4737 -7.4737 -6.4736 -6.4736 -6.4389 -6.4389 -6.4304 -6.4304 5.1954 5.1954 8.5270 8.5270 10.0878 10.0878 10.5240 10.5240 10.6253 10.6253 10.8312 10.8312 10.9467 10.9467 11.3187 11.3187 11.4260 11.4260 11.6323 11.6323 11.7605 11.7605 11.8944 11.8944 12.6123 12.6123 12.8830 12.8830 13.2664 13.2664 13.6290 13.6290 14.0579 14.0579 14.3155 14.3155 14.4364 14.4364 16.7265 16.7265 18.1575 18.1575 21.9112 21.9112 22.2664 22.2664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2009 PWs) bands (ev): -7.4772 -7.4772 -7.4734 -7.4734 -6.4714 -6.4714 -6.4387 -6.4387 -6.4300 -6.4300 5.8987 5.8987 8.1950 8.1950 9.2838 9.2838 10.4376 10.4376 10.5741 10.5741 10.9373 10.9373 11.1282 11.1282 11.2890 11.2890 11.3699 11.3699 11.4403 11.4403 11.5424 11.5424 11.6770 11.6770 12.6036 12.6036 12.9565 12.9565 13.4462 13.4462 13.7283 13.7283 13.8617 13.8617 14.1348 14.1348 14.4763 14.4763 16.7947 16.7947 20.3819 20.3819 21.5042 21.5042 21.7967 21.7967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2007 PWs) bands (ev): -7.4773 -7.4773 -7.4741 -7.4741 -6.4717 -6.4717 -6.4395 -6.4395 -6.4305 -6.4305 5.4555 5.4555 8.5850 8.5850 9.2312 9.2312 10.3450 10.3450 10.5535 10.5535 11.0396 11.0396 11.1133 11.1133 11.2197 11.2197 11.3105 11.3105 11.4406 11.4406 11.5655 11.5655 11.8264 11.8264 12.4632 12.4632 13.2269 13.2269 13.6524 13.6524 13.7071 13.7071 13.9987 13.9987 14.1649 14.1649 15.2803 15.2803 16.9438 16.9438 21.0669 21.0669 21.3405 21.3405 21.3571 21.3571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2004 PWs) bands (ev): -7.4790 -7.4790 -7.4752 -7.4752 -6.4743 -6.4743 -6.4414 -6.4414 -6.4308 -6.4308 4.6151 4.6151 8.7096 8.7096 10.0688 10.0688 10.1747 10.1747 10.7144 10.7144 10.9298 10.9298 11.1642 11.1642 11.2718 11.2718 11.3588 11.3588 11.5182 11.5182 11.6124 11.6124 11.8835 11.8835 12.7173 12.7173 13.3460 13.3460 13.6255 13.6255 13.7398 13.7398 14.2384 14.2384 15.0992 15.0992 16.5428 16.5428 17.2981 17.2981 19.1682 19.1682 19.2931 19.2931 21.1959 21.1959 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 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 0.4949-0.1750 ( 2015 PWs) bands (ev): -7.4791 -7.4791 -7.4737 -7.4737 -6.4735 -6.4735 -6.4428 -6.4428 -6.4274 -6.4274 5.1031 5.1031 7.7198 7.7198 10.2318 10.2318 10.2619 10.2619 10.9452 10.9452 10.9491 10.9491 11.1113 11.1113 11.2231 11.2231 11.2794 11.2794 11.3668 11.3668 11.5350 11.5350 11.6192 11.6192 13.0987 13.0987 13.1928 13.1928 13.7025 13.7025 13.7991 13.7991 13.9506 13.9506 16.9166 16.9166 16.9347 16.9347 17.0797 17.0797 17.7703 17.7703 17.8311 17.8311 19.7580 19.7580 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 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 0.4949-0.0000 ( 2012 PWs) bands (ev): -7.4787 -7.4787 -7.4743 -7.4743 -6.4735 -6.4735 -6.4413 -6.4413 -6.4295 -6.4295 4.9600 4.9600 8.2792 8.2792 10.0076 10.0076 10.3625 10.3625 10.7782 10.7782 10.8849 10.8849 11.0706 11.0706 11.3013 11.3013 11.4022 11.4022 11.4387 11.4387 11.5738 11.5738 11.7367 11.7367 12.9648 12.9648 13.1383 13.1383 13.6265 13.6265 13.7385 13.7385 14.0290 14.0290 15.3433 15.3433 15.5108 15.5108 17.0943 17.0943 19.3276 19.3276 19.8069 19.8069 20.9301 20.9301 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 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 0.4949 0.1750 ( 2017 PWs) bands (ev): -7.4787 -7.4787 -7.4737 -7.4737 -6.4736 -6.4736 -6.4389 -6.4389 -6.4304 -6.4304 5.1954 5.1954 8.5270 8.5270 10.0878 10.0878 10.5240 10.5240 10.6253 10.6253 10.8312 10.8312 10.9467 10.9467 11.3187 11.3187 11.4260 11.4260 11.6323 11.6323 11.7605 11.7605 11.8944 11.8944 12.6123 12.6123 12.8830 12.8830 13.2664 13.2664 13.6290 13.6290 14.0579 14.0579 14.3155 14.3155 14.4364 14.4364 16.7265 16.7265 18.1575 18.1575 21.9112 21.9112 22.2664 22.2664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2012 PWs) bands (ev): -7.4788 -7.4788 -7.4725 -7.4725 -6.4735 -6.4735 -6.4390 -6.4390 -6.4281 -6.4281 5.7418 5.7418 8.1023 8.1023 10.2237 10.2237 10.4520 10.4520 10.8197 10.8197 10.8574 10.8574 10.9605 10.9605 11.2911 11.2911 11.3189 11.3189 11.7695 11.7695 11.9981 11.9981 12.1073 12.1073 12.1208 12.1208 12.5572 12.5572 13.0074 13.0074 13.5179 13.5179 13.8759 13.8759 13.9931 13.9931 14.1136 14.1136 16.2262 16.2262 17.2531 17.2531 24.1774 24.1774 24.5415 24.5415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2014 PWs) bands (ev): -7.4780 -7.4780 -7.4725 -7.4725 -6.4724 -6.4724 -6.4386 -6.4386 -6.4284 -6.4284 6.1242 6.1242 8.0046 8.0046 9.7747 9.7747 10.2384 10.2384 10.8406 10.8406 10.9137 10.9137 11.1316 11.1316 11.2748 11.2748 11.2923 11.2923 11.6310 11.6310 11.6514 11.6514 11.7452 11.7452 12.4681 12.4681 12.5678 12.5678 13.1764 13.1764 13.6748 13.6748 13.7592 13.7592 13.8769 13.8769 14.0372 14.0372 16.5779 16.5779 17.9792 17.9792 24.1354 24.1354 24.5108 24.5108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2009 PWs) bands (ev): -7.4772 -7.4772 -7.4734 -7.4734 -6.4714 -6.4714 -6.4387 -6.4387 -6.4300 -6.4300 5.8987 5.8987 8.1950 8.1950 9.2838 9.2838 10.4376 10.4376 10.5741 10.5741 10.9373 10.9373 11.1282 11.1282 11.2890 11.2890 11.3699 11.3699 11.4403 11.4403 11.5424 11.5424 11.6770 11.6770 12.6036 12.6036 12.9565 12.9565 13.4462 13.4462 13.7283 13.7283 13.8617 13.8617 14.1348 14.1348 14.4763 14.4763 16.7947 16.7947 20.3819 20.3819 21.5042 21.5042 21.7967 21.7967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2002 PWs) bands (ev): -7.4782 -7.4782 -7.4735 -7.4735 -6.4723 -6.4723 -6.4416 -6.4416 -6.4281 -6.4281 5.4918 5.4918 7.6625 7.6625 9.9695 9.9695 10.3219 10.3219 10.7409 10.7409 11.0237 11.0237 11.1075 11.1075 11.1937 11.1937 11.3209 11.3209 11.3760 11.3760 11.5203 11.5203 11.6506 11.6506 12.9247 12.9247 13.1513 13.1513 13.6663 13.6663 13.7764 13.7764 13.8677 13.8677 15.0775 15.0775 15.8025 15.8025 17.0333 17.0333 19.1774 19.1774 19.3441 19.3441 21.4914 21.4914 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 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 = 0.1429 0.2474-0.1750 ( 2003 PWs) bands (ev): -7.4802 -7.4802 -7.4771 -7.4771 -6.4770 -6.4770 -6.4407 -6.4407 -6.4343 -6.4343 4.0005 4.0005 9.2671 9.2671 10.1613 10.1613 10.2752 10.2752 10.6897 10.6897 10.7324 10.7324 11.2445 11.2445 11.4477 11.4477 11.5328 11.5328 11.6935 11.6935 11.8976 11.8976 12.0897 12.0897 12.7960 12.7960 13.2149 13.2149 13.5703 13.5703 13.7013 13.7013 14.7958 14.7958 15.7175 15.7175 15.8234 15.8234 17.4921 17.4921 18.8296 18.8296 19.6953 19.6953 20.3200 20.3200 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2005 PWs) bands (ev): -7.4806 -7.4806 -7.4783 -7.4783 -6.4780 -6.4780 -6.4413 -6.4413 -6.4354 -6.4354 3.7541 3.7541 9.5149 9.5149 10.0724 10.0724 10.1914 10.1914 10.6304 10.6304 10.7368 10.7368 11.4363 11.4363 11.4765 11.4765 11.5937 11.5937 11.7018 11.7018 11.7746 11.7746 12.4414 12.4414 12.5316 12.5316 13.3528 13.3528 13.6186 13.6186 13.7341 13.7341 15.1322 15.1322 15.5243 15.5243 17.3607 17.3607 17.9290 17.9290 19.2974 19.2974 19.6010 19.6010 19.6778 19.6778 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 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 = 0.1429 0.2474 0.3499 ( 2012 PWs) bands (ev): -7.4789 -7.4789 -7.4750 -7.4750 -6.4743 -6.4743 -6.4398 -6.4398 -6.4318 -6.4318 4.6980 4.6980 8.8698 8.8698 10.0718 10.0718 10.2810 10.2810 10.6586 10.6586 10.8623 10.8623 11.0482 11.0482 11.3324 11.3324 11.4374 11.4374 11.5212 11.5212 11.7176 11.7176 12.0913 12.0913 12.4402 12.4402 13.3254 13.3254 13.4452 13.4452 13.6941 13.6941 14.4005 14.4005 14.5700 14.5700 15.0450 15.0450 18.1041 18.1041 18.6955 18.6955 19.3645 19.3645 22.0409 22.0409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2016 PWs) bands (ev): -7.4774 -7.4774 -7.4738 -7.4738 -6.4718 -6.4718 -6.4393 -6.4393 -6.4301 -6.4301 5.5966 5.5966 8.2424 8.2424 9.5422 9.5422 10.3621 10.3621 10.5893 10.5893 10.9786 10.9786 11.0804 11.0804 11.2603 11.2603 11.3304 11.3304 11.4432 11.4432 11.5795 11.5795 11.7386 11.7386 12.6433 12.6433 13.0051 13.0051 13.6085 13.6085 13.7119 13.7119 13.8734 13.8734 14.3485 14.3485 14.5499 14.5499 18.1911 18.1911 18.8722 18.8722 20.6964 20.6964 22.2343 22.2343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2012 PWs) bands (ev): -7.4787 -7.4787 -7.4743 -7.4743 -6.4735 -6.4735 -6.4413 -6.4413 -6.4295 -6.4295 4.9600 4.9600 8.2792 8.2792 10.0076 10.0076 10.3625 10.3625 10.7782 10.7782 10.8849 10.8849 11.0706 11.0706 11.3013 11.3013 11.4022 11.4022 11.4387 11.4387 11.5738 11.5738 11.7367 11.7367 12.9648 12.9648 13.1383 13.1383 13.6265 13.6265 13.7385 13.7385 14.0290 14.0290 15.3433 15.3433 15.5108 15.5108 17.0943 17.0943 19.3276 19.3276 19.8069 19.8069 20.9301 20.9301 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 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 = 0.1429 0.4124-0.0583 ( 2004 PWs) bands (ev): -7.4790 -7.4790 -7.4752 -7.4752 -6.4743 -6.4743 -6.4414 -6.4414 -6.4308 -6.4308 4.6151 4.6151 8.7096 8.7096 10.0688 10.0688 10.1747 10.1747 10.7144 10.7144 10.9298 10.9298 11.1642 11.1642 11.2718 11.2718 11.3588 11.3588 11.5182 11.5182 11.6124 11.6124 11.8835 11.8835 12.7173 12.7173 13.3460 13.3460 13.6255 13.6255 13.7398 13.7398 14.2384 14.2384 15.0992 15.0992 16.5428 16.5428 17.2981 17.2981 19.1682 19.1682 19.2931 19.2931 21.1959 21.1959 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 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 = 0.1429 0.4124 0.1166 ( 2012 PWs) bands (ev): -7.4789 -7.4789 -7.4750 -7.4750 -6.4743 -6.4743 -6.4398 -6.4398 -6.4318 -6.4318 4.6980 4.6980 8.8698 8.8698 10.0718 10.0718 10.2810 10.2810 10.6586 10.6586 10.8623 10.8623 11.0482 11.0482 11.3324 11.3324 11.4374 11.4374 11.5212 11.5212 11.7176 11.7176 12.0913 12.0913 12.4402 12.4402 13.3254 13.3254 13.4452 13.4452 13.6941 13.6941 14.4005 14.4005 14.5700 14.5700 15.0450 15.0450 18.1041 18.1041 18.6955 18.6955 19.3645 19.3645 22.0409 22.0409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2017 PWs) bands (ev): -7.4787 -7.4787 -7.4737 -7.4737 -6.4736 -6.4736 -6.4389 -6.4389 -6.4304 -6.4304 5.1954 5.1954 8.5270 8.5270 10.0878 10.0878 10.5240 10.5240 10.6253 10.6253 10.8312 10.8312 10.9467 10.9467 11.3187 11.3187 11.4260 11.4260 11.6323 11.6323 11.7605 11.7605 11.8944 11.8944 12.6123 12.6123 12.8830 12.8830 13.2664 13.2664 13.6290 13.6290 14.0579 14.0579 14.3155 14.3155 14.4364 14.4364 16.7265 16.7265 18.1575 18.1575 21.9112 21.9112 22.2664 22.2664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2014 PWs) bands (ev): -7.4776 -7.4776 -7.4730 -7.4730 -6.4720 -6.4720 -6.4380 -6.4380 -6.4300 -6.4300 5.8926 5.8926 8.2927 8.2927 9.7268 9.7268 10.1247 10.1247 10.7584 10.7584 10.9080 10.9080 11.0731 11.0731 11.2946 11.2946 11.3513 11.3513 11.4280 11.4280 11.7081 11.7081 11.7935 11.7935 12.4242 12.4242 12.5980 12.5980 13.4027 13.4027 13.6632 13.6632 13.8195 13.8195 13.9490 13.9490 14.1062 14.1062 17.5707 17.5707 18.3275 18.3275 21.3781 21.3781 23.9009 23.9009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2014 PWs) bands (ev): -7.4765 -7.4765 -7.4736 -7.4736 -6.4710 -6.4710 -6.4370 -6.4370 -6.4314 -6.4314 6.1132 6.1132 8.6389 8.6389 8.8637 8.8637 10.1200 10.1200 10.7006 10.7006 10.9652 10.9652 11.0723 11.0723 11.2791 11.2791 11.3516 11.3516 11.4028 11.4028 11.6162 11.6162 11.6631 11.6631 12.4671 12.4671 12.6580 12.6580 13.5442 13.5442 13.6924 13.6924 13.8525 13.8525 13.9185 13.9185 14.0628 14.0628 18.1056 18.1056 20.4386 20.4386 20.6577 20.6577 21.0923 21.0923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2016 PWs) bands (ev): -7.4774 -7.4774 -7.4738 -7.4738 -6.4718 -6.4718 -6.4393 -6.4393 -6.4301 -6.4301 5.5966 5.5966 8.2424 8.2424 9.5422 9.5422 10.3621 10.3621 10.5893 10.5893 10.9786 10.9786 11.0804 11.0804 11.2603 11.2603 11.3304 11.3304 11.4432 11.4432 11.5795 11.5795 11.7386 11.7386 12.6433 12.6433 13.0051 13.0051 13.6085 13.6085 13.7119 13.7119 13.8734 13.8734 14.3485 14.3485 14.5499 14.5499 18.1911 18.1911 18.8722 18.8722 20.6964 20.6964 22.2343 22.2343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2002 PWs) bands (ev): -7.4782 -7.4782 -7.4735 -7.4735 -6.4723 -6.4723 -6.4416 -6.4416 -6.4281 -6.4281 5.4918 5.4918 7.6625 7.6625 9.9695 9.9695 10.3219 10.3219 10.7409 10.7409 11.0237 11.0237 11.1075 11.1075 11.1937 11.1937 11.3209 11.3209 11.3760 11.3760 11.5203 11.5203 11.6506 11.6506 12.9247 12.9247 13.1513 13.1513 13.6663 13.6663 13.7764 13.7764 13.8677 13.8677 15.0775 15.0775 15.8025 15.8025 17.0333 17.0333 19.1774 19.1774 19.3441 19.3441 21.4914 21.4914 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 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 = 0.1429-0.5774 0.4666 ( 2016 PWs) bands (ev): -7.4774 -7.4774 -7.4738 -7.4738 -6.4718 -6.4718 -6.4393 -6.4393 -6.4301 -6.4301 5.5966 5.5966 8.2424 8.2424 9.5422 9.5422 10.3621 10.3621 10.5893 10.5893 10.9786 10.9786 11.0804 11.0804 11.2603 11.2603 11.3304 11.3304 11.4432 11.4432 11.5795 11.5795 11.7386 11.7386 12.6433 12.6433 13.0051 13.0051 13.6085 13.6085 13.7119 13.7119 13.8734 13.8734 14.3485 14.3485 14.5499 14.5499 18.1911 18.1911 18.8722 18.8722 20.6964 20.6964 22.2342 22.2343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2014 PWs) bands (ev): -7.4776 -7.4776 -7.4730 -7.4730 -6.4720 -6.4720 -6.4380 -6.4380 -6.4300 -6.4300 5.8926 5.8926 8.2927 8.2927 9.7268 9.7268 10.1247 10.1247 10.7584 10.7584 10.9080 10.9080 11.0731 11.0731 11.2946 11.2946 11.3513 11.3513 11.4280 11.4280 11.7081 11.7081 11.7935 11.7935 12.4242 12.4242 12.5980 12.5980 13.4027 13.4027 13.6632 13.6632 13.8195 13.8195 13.9490 13.9490 14.1062 14.1062 17.5707 17.5707 18.3275 18.3275 21.3781 21.3781 23.9009 23.9009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2014 PWs) bands (ev): -7.4780 -7.4780 -7.4725 -7.4725 -6.4724 -6.4724 -6.4386 -6.4386 -6.4284 -6.4284 6.1242 6.1242 8.0046 8.0046 9.7747 9.7747 10.2384 10.2384 10.8406 10.8406 10.9137 10.9137 11.1316 11.1316 11.2748 11.2748 11.2923 11.2923 11.6310 11.6310 11.6514 11.6514 11.7452 11.7452 12.4681 12.4681 12.5678 12.5678 13.1764 13.1764 13.6748 13.6748 13.7592 13.7592 13.8769 13.8769 14.0372 14.0372 16.5779 16.5779 17.9792 17.9792 24.1354 24.1354 24.5108 24.5108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2009 PWs) bands (ev): -7.4772 -7.4772 -7.4734 -7.4734 -6.4714 -6.4714 -6.4387 -6.4387 -6.4300 -6.4300 5.8987 5.8987 8.1950 8.1950 9.2838 9.2838 10.4376 10.4376 10.5741 10.5741 10.9373 10.9373 11.1282 11.1282 11.2890 11.2890 11.3699 11.3699 11.4403 11.4403 11.5424 11.5424 11.6770 11.6770 12.6036 12.6036 12.9565 12.9565 13.4462 13.4462 13.7283 13.7283 13.8617 13.8617 14.1348 14.1348 14.4763 14.4763 16.7947 16.7947 20.3819 20.3819 21.5042 21.5042 21.7967 21.7967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2016 PWs) bands (ev): -7.4774 -7.4774 -7.4738 -7.4738 -6.4718 -6.4718 -6.4393 -6.4393 -6.4301 -6.4301 5.5966 5.5966 8.2424 8.2424 9.5422 9.5422 10.3621 10.3621 10.5893 10.5893 10.9786 10.9786 11.0804 11.0804 11.2603 11.2603 11.3304 11.3304 11.4432 11.4432 11.5795 11.5795 11.7386 11.7386 12.6433 12.6433 13.0051 13.0051 13.6085 13.6085 13.7119 13.7119 13.8734 13.8734 14.3485 14.3485 14.5499 14.5499 18.1911 18.1911 18.8722 18.8722 20.6964 20.6964 22.2343 22.2343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2007 PWs) bands (ev): -7.4773 -7.4773 -7.4741 -7.4741 -6.4717 -6.4717 -6.4395 -6.4395 -6.4305 -6.4305 5.4555 5.4555 8.5850 8.5850 9.2312 9.2312 10.3450 10.3450 10.5535 10.5535 11.0396 11.0396 11.1133 11.1133 11.2197 11.2197 11.3105 11.3105 11.4406 11.4406 11.5655 11.5655 11.8264 11.8264 12.4632 12.4632 13.2269 13.2269 13.6524 13.6524 13.7071 13.7071 13.9987 13.9987 14.1649 14.1649 15.2803 15.2803 16.9438 16.9438 21.0669 21.0669 21.3405 21.3405 21.3571 21.3571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2014 PWs) bands (ev): -7.4765 -7.4765 -7.4736 -7.4736 -6.4710 -6.4710 -6.4370 -6.4370 -6.4314 -6.4314 6.1132 6.1132 8.6389 8.6389 8.8637 8.8637 10.1200 10.1200 10.7006 10.7006 10.9652 10.9652 11.0723 11.0723 11.2791 11.2791 11.3516 11.3516 11.4028 11.4028 11.6162 11.6162 11.6631 11.6631 12.4671 12.4671 12.6580 12.6580 13.5442 13.5442 13.6924 13.6924 13.8525 13.8525 13.9185 13.9185 14.0628 14.0628 18.1056 18.1056 20.4386 20.4386 20.6577 20.6577 21.0923 21.0923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.9084 ev ! total energy = -508.93320644 Ry Harris-Foulkes estimate = -508.93320644 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -96.25133926 Ry hartree contribution = 111.20377590 Ry xc contribution = -179.41104003 Ry ewald contribution = -344.47458005 Ry smearing contrib. (-TS) = -0.00002300 Ry convergence has been achieved in 11 iterations Writing output data file Cu2NiSn.save init_run : 1.29s CPU 1.46s WALL ( 1 calls) electrons : 36.09s CPU 37.30s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.13s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 29.74s CPU 30.71s WALL ( 11 calls) sum_band : 5.65s CPU 5.76s WALL ( 11 calls) v_of_rho : 0.01s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.01s CPU 0.03s WALL ( 12 calls) newd : 0.68s CPU 0.69s WALL ( 12 calls) mix_rho : 0.03s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.08s WALL ( 1012 calls) cegterg : 28.54s CPU 29.15s WALL ( 484 calls) Called by sum_band: sum_band:bec : 2.12s CPU 2.03s WALL ( 484 calls) addusdens : 0.27s CPU 0.28s WALL ( 11 calls) Called by *egterg: h_psi : 15.69s CPU 16.25s WALL ( 1833 calls) s_psi : 1.50s CPU 1.53s WALL ( 1833 calls) g_psi : 0.02s CPU 0.03s WALL ( 1305 calls) cdiaghg : 10.02s CPU 9.95s WALL ( 1789 calls) cegterg:over : 0.74s CPU 0.77s WALL ( 1305 calls) cegterg:upda : 0.49s CPU 0.52s WALL ( 1305 calls) cegterg:last : 0.21s CPU 0.24s WALL ( 484 calls) cdiaghg:chol : 0.51s CPU 0.56s WALL ( 1789 calls) cdiaghg:inve : 0.34s CPU 0.34s WALL ( 1789 calls) cdiaghg:para : 0.55s CPU 0.58s WALL ( 3578 calls) Called by h_psi: h_psi:vloc : 12.62s CPU 13.10s WALL ( 1833 calls) h_psi:vnl : 3.03s CPU 3.11s WALL ( 1833 calls) add_vuspsi : 1.84s CPU 1.75s WALL ( 1833 calls) General routines calbec : 1.60s CPU 1.83s WALL ( 2317 calls) fft : 0.09s CPU 0.07s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 13.99s CPU 14.67s WALL ( 329664 calls) interpolate : 0.06s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 7.35s CPU 7.75s WALL ( 330112 calls) PWSCF : 41.42s CPU 45.10s WALL This run was terminated on: 17:38:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=