Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:35:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 23 7 729 441 73 Max 33 24 8 733 453 76 Sum 1159 847 253 26301 16145 2685 bravais-lattice index = 14 lattice parameter (alat) = 7.9622 a.u. unit-cell volume = 356.9366 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 7.962242 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 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 atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Fe 8.00 55.84500 Fe( 1.00) Sb 5.00 121.76000 Sb( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 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: 26301 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 0.07 Mb ( 128, 34) NL pseudopotentials 0.10 Mb ( 64, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 731) G-vector shells 0.00 Mb ( 246) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 128, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.11 Mb ( 102, 2, 34) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 25.99755, renormalised to 26.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 7.9 secs total energy = -198.87713341 Ry Harris-Foulkes estimate = -199.34856703 Ry estimated scf accuracy < 0.58553247 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 5.4 total cpu time spent up to now is 13.5 secs total energy = -197.79877842 Ry Harris-Foulkes estimate = -201.93685551 Ry estimated scf accuracy < 26.56243199 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 3.6 total cpu time spent up to now is 18.1 secs total energy = -199.26717497 Ry Harris-Foulkes estimate = -199.29216672 Ry estimated scf accuracy < 0.04994922 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 2.4 total cpu time spent up to now is 21.5 secs total energy = -199.27672414 Ry Harris-Foulkes estimate = -199.28234300 Ry estimated scf accuracy < 0.02886256 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 1.5 total cpu time spent up to now is 24.2 secs total energy = -199.27940917 Ry Harris-Foulkes estimate = -199.27958239 Ry estimated scf accuracy < 0.00075342 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-06, avg # of iterations = 4.3 total cpu time spent up to now is 28.7 secs total energy = -199.27978174 Ry Harris-Foulkes estimate = -199.27986327 Ry estimated scf accuracy < 0.00024875 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 31.7 secs total energy = -199.27979297 Ry Harris-Foulkes estimate = -199.27980326 Ry estimated scf accuracy < 0.00002125 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-08, avg # of iterations = 3.0 total cpu time spent up to now is 35.1 secs total energy = -199.27979847 Ry Harris-Foulkes estimate = -199.27979856 Ry estimated scf accuracy < 0.00000079 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 2.8 total cpu time spent up to now is 38.4 secs total energy = -199.27979854 Ry Harris-Foulkes estimate = -199.27979865 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-10, avg # of iterations = 2.1 total cpu time spent up to now is 41.6 secs total energy = -199.27979855 Ry Harris-Foulkes estimate = -199.27979858 Ry estimated scf accuracy < 0.00000016 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-10, avg # of iterations = 1.4 total cpu time spent up to now is 44.2 secs total energy = -199.27979857 Ry Harris-Foulkes estimate = -199.27979857 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-11, avg # of iterations = 3.1 total cpu time spent up to now is 47.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev): -41.7449 -41.7449 -19.3100 -19.3100 -17.2089 -17.2089 -17.2088 -17.2088 1.6794 1.6794 10.3646 10.3646 10.6739 10.6739 10.6739 10.6739 11.0158 11.0158 11.0158 11.0158 12.0927 12.0927 12.1215 12.1215 12.1215 12.1215 14.9414 14.9414 14.9414 14.9414 15.5958 15.5958 16.0180 16.0180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1995 PWs) bands (ev): -41.7446 -41.7446 -19.3119 -19.3119 -17.2145 -17.2145 -17.2088 -17.2088 1.9177 1.9177 9.8968 9.8968 10.1722 10.1913 10.1923 10.1923 11.4744 11.4744 11.4782 11.5302 11.6395 11.6395 12.0628 12.0628 12.0847 12.1077 14.8112 14.8128 14.8128 14.8402 15.4518 15.4518 16.3132 16.3132 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 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): -41.7440 -41.7440 -19.3163 -19.3163 -17.2271 -17.2271 -17.2088 -17.2088 2.5556 2.5556 8.5979 8.5979 9.5282 9.5282 9.6837 9.6935 11.4528 11.4528 11.6350 11.6447 11.6447 11.6619 12.4271 12.4271 12.4635 12.4701 14.7497 14.7497 14.7532 14.7748 15.2986 15.2986 17.4289 17.4289 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 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): -41.7433 -41.7433 -19.3198 -19.3198 -17.2370 -17.2370 -17.2087 -17.2087 3.2656 3.2656 7.3296 7.3296 9.2333 9.2333 9.4153 9.4182 11.5321 11.5321 11.5445 11.5508 11.6621 11.6621 12.9319 12.9319 12.9439 12.9446 14.7803 14.7803 14.8156 14.8230 15.0321 15.0321 16.5692 16.5692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1995 PWs) bands (ev): -41.7446 -41.7446 -19.3119 -19.3119 -17.2145 -17.2145 -17.2088 -17.2088 1.9177 1.9177 9.8968 9.8968 10.1722 10.1913 10.1923 10.1923 11.4744 11.4744 11.4782 11.5302 11.6395 11.6395 12.0628 12.0628 12.0847 12.1077 14.8112 14.8128 14.8128 14.8402 15.4518 15.4518 16.3132 16.3132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2009 PWs) bands (ev): -41.7447 -41.7447 -19.3126 -19.3126 -17.2142 -17.2142 -17.2113 -17.2113 1.9878 1.9878 9.3267 9.3267 10.4986 10.4986 10.7242 10.7242 11.1839 11.1839 11.4785 11.4785 11.7400 11.7400 11.9250 11.9250 11.9537 11.9537 14.6881 14.6881 14.7749 14.7749 15.7084 15.7084 16.1316 16.1316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1999 PWs) bands (ev): -41.7438 -41.7438 -19.3165 -19.3161 -17.2242 -17.2238 -17.2120 -17.2120 2.4630 2.4644 8.5974 8.6002 9.8960 9.9195 10.2147 10.2183 11.2916 11.3138 11.5601 11.5862 11.8509 11.8654 12.0676 12.0824 12.1092 12.1284 14.5945 14.6017 14.6343 14.6615 15.6607 15.6662 16.5937 16.5940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1988 PWs) bands (ev): -41.7428 -41.7428 -19.3206 -19.3197 -17.2349 -17.2339 -17.2126 -17.2125 3.1194 3.1239 7.7509 7.7696 9.2060 9.2184 9.6833 9.6862 11.4559 11.4627 11.5767 11.5878 11.7908 11.7955 12.4842 12.5131 12.7475 12.7574 14.5573 14.6086 14.6349 14.6457 15.3347 15.3566 16.6163 16.6305 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 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): -41.7428 -41.7428 -19.3218 -19.3208 -17.2382 -17.2369 -17.2128 -17.2126 3.3946 3.4014 7.3728 7.3977 9.1234 9.1498 9.3972 9.3997 11.5960 11.5986 11.6433 11.6444 11.6910 11.6957 12.7783 12.7990 12.8153 12.8284 14.4902 14.5601 14.8657 14.8785 14.9486 14.9502 16.6421 16.6487 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 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): -41.7433 -41.7433 -19.3193 -19.3185 -17.2320 -17.2308 -17.2121 -17.2119 2.9235 2.9279 8.0595 8.0829 9.3006 9.3107 9.5976 9.6117 11.4489 11.4626 11.6439 11.6688 11.8333 11.8355 12.4195 12.4215 12.4982 12.5431 14.4840 14.5181 14.8754 14.8814 15.4802 15.4848 16.5222 16.5266 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 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): -41.7442 -41.7442 -19.3149 -19.3145 -17.2214 -17.2208 -17.2104 -17.2103 2.2796 2.2811 9.1144 9.1163 9.5927 9.5968 10.3039 10.3207 11.3377 11.3415 11.5666 11.5814 11.8895 11.9072 12.0198 12.0544 12.0772 12.1008 14.6822 14.6879 14.7890 14.8027 15.6775 15.6990 16.2067 16.2340 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 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): -41.7440 -41.7440 -19.3163 -19.3163 -17.2271 -17.2271 -17.2088 -17.2088 2.5556 2.5556 8.5979 8.5979 9.5282 9.5282 9.6837 9.6935 11.4528 11.4528 11.6350 11.6447 11.6447 11.6619 12.4271 12.4271 12.4635 12.4701 14.7497 14.7497 14.7532 14.7748 15.2986 15.2986 17.4289 17.4289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1999 PWs) bands (ev): -41.7438 -41.7438 -19.3165 -19.3161 -17.2242 -17.2238 -17.2120 -17.2120 2.4630 2.4644 8.5974 8.6002 9.8960 9.9195 10.2147 10.2183 11.2916 11.3138 11.5601 11.5862 11.8509 11.8654 12.0676 12.0824 12.1092 12.1284 14.5945 14.6017 14.6343 14.6615 15.6607 15.6662 16.5937 16.5940 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 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): -41.7433 -41.7433 -19.3191 -19.3191 -17.2270 -17.2270 -17.2167 -17.2167 2.6908 2.6908 8.1866 8.1866 10.5063 10.5063 10.7229 10.7229 10.8115 10.8115 11.6569 11.6569 11.7959 11.7959 11.8236 11.8236 12.0026 12.0026 14.2977 14.2977 14.4343 14.4343 15.8898 15.8898 16.1072 16.1072 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 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): -41.7428 -41.7428 -19.3228 -19.3220 -17.2347 -17.2336 -17.2192 -17.2190 3.0958 3.0994 8.0069 8.0182 9.6292 9.6358 10.2825 10.2873 11.1964 11.2232 11.7306 11.7461 11.8274 11.8445 11.9852 11.9922 12.3864 12.4012 14.2054 14.2091 14.3680 14.4062 15.4984 15.5201 15.8689 15.8711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1999 PWs) bands (ev): -41.7422 -41.7422 -19.3245 -19.3230 -17.2379 -17.2355 -17.2209 -17.2201 3.3971 3.4050 8.0112 8.0673 8.8216 8.8752 9.7522 9.7529 11.4824 11.4905 11.8168 11.8452 11.8863 11.8902 12.1910 12.2316 12.5055 12.5232 14.2660 14.3422 14.8509 14.8698 14.9530 14.9929 15.6767 15.7144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1999 PWs) bands (ev): -41.7426 -41.7425 -19.3230 -19.3215 -17.2361 -17.2336 -17.2185 -17.2176 3.3199 3.3286 7.8835 7.9395 8.9638 9.0241 9.4110 9.4139 11.5807 11.5867 11.7445 11.7627 12.0746 12.1068 12.2053 12.2441 12.4914 12.5758 14.1883 14.2936 15.0200 15.0257 15.2273 15.2499 15.6127 15.6332 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 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): -41.7433 -41.7433 -19.3193 -19.3185 -17.2320 -17.2308 -17.2121 -17.2119 2.9235 2.9279 8.0595 8.0829 9.3006 9.3107 9.5976 9.6117 11.4489 11.4626 11.6439 11.6688 11.8333 11.8355 12.4195 12.4215 12.4982 12.5431 14.4840 14.5181 14.8754 14.8814 15.4802 15.4848 16.5222 16.5266 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 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): -41.7433 -41.7433 -19.3198 -19.3198 -17.2370 -17.2370 -17.2087 -17.2087 3.2656 3.2656 7.3296 7.3296 9.2333 9.2333 9.4153 9.4182 11.5321 11.5321 11.5445 11.5508 11.6621 11.6621 12.9319 12.9319 12.9439 12.9446 14.7803 14.7803 14.8156 14.8230 15.0321 15.0321 16.5693 16.5693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1988 PWs) bands (ev): -41.7428 -41.7428 -19.3206 -19.3197 -17.2349 -17.2339 -17.2126 -17.2125 3.1194 3.1239 7.7509 7.7696 9.2060 9.2184 9.6833 9.6862 11.4559 11.4627 11.5767 11.5878 11.7908 11.7955 12.4842 12.5131 12.7475 12.7574 14.5573 14.6086 14.6349 14.6457 15.3347 15.3566 16.6163 16.6305 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 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): -41.7428 -41.7428 -19.3228 -19.3220 -17.2347 -17.2336 -17.2192 -17.2190 3.0958 3.0994 8.0069 8.0182 9.6292 9.6358 10.2825 10.2873 11.1964 11.2232 11.7306 11.7461 11.8274 11.8445 11.9852 11.9922 12.3864 12.4012 14.2054 14.2091 14.3680 14.4062 15.4984 15.5201 15.8689 15.8711 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 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): -41.7422 -41.7422 -19.3247 -19.3247 -17.2383 -17.2383 -17.2212 -17.2212 3.1860 3.1860 8.0982 8.0982 10.2479 10.2479 10.4975 10.4975 10.8167 10.8167 11.6253 11.6253 11.9350 11.9350 12.0284 12.0284 12.2664 12.2664 13.6870 13.6870 14.2467 14.2467 15.3270 15.3270 15.3980 15.3980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2010 PWs) bands (ev): -41.7421 -41.7421 -19.3258 -19.3248 -17.2395 -17.2379 -17.2228 -17.2224 3.3070 3.3112 8.2493 8.2644 9.4265 9.4306 10.3090 10.3175 11.1174 11.1195 11.5718 11.6202 11.9706 11.9770 12.0453 12.0598 12.3960 12.4080 14.1180 14.1222 14.2295 14.2714 15.0451 15.1220 15.2133 15.2326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1999 PWs) bands (ev): -41.7422 -41.7422 -19.3245 -19.3230 -17.2379 -17.2355 -17.2209 -17.2201 3.3971 3.4050 8.0112 8.0673 8.8216 8.8752 9.7522 9.7529 11.4824 11.4905 11.8168 11.8452 11.8863 11.8902 12.1910 12.2316 12.5055 12.5232 14.2660 14.3422 14.8509 14.8698 14.9530 14.9929 15.6767 15.7144 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 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): -41.7428 -41.7428 -19.3218 -19.3208 -17.2382 -17.2369 -17.2128 -17.2126 3.3946 3.4014 7.3728 7.3977 9.1234 9.1498 9.3972 9.3997 11.5960 11.5986 11.6433 11.6444 11.6910 11.6957 12.7783 12.7990 12.8153 12.8284 14.4902 14.5601 14.8657 14.8785 14.9486 14.9502 16.6421 16.6487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1999 PWs) bands (ev): -41.7438 -41.7438 -19.3165 -19.3161 -17.2242 -17.2238 -17.2120 -17.2120 2.4630 2.4644 8.5974 8.6002 9.8960 9.9195 10.2147 10.2183 11.2916 11.3138 11.5601 11.5862 11.8509 11.8654 12.0676 12.0824 12.1092 12.1284 14.5945 14.6017 14.6343 14.6615 15.6607 15.6662 16.5936 16.5940 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 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): -41.7442 -41.7442 -19.3149 -19.3145 -17.2214 -17.2208 -17.2104 -17.2103 2.2796 2.2811 9.1144 9.1163 9.5927 9.5968 10.3039 10.3207 11.3377 11.3415 11.5666 11.5814 11.8895 11.9072 12.0198 12.0544 12.0772 12.1008 14.6822 14.6879 14.7890 14.8027 15.6775 15.6990 16.2067 16.2340 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 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): -41.7432 -41.7432 -19.3203 -19.3194 -17.2312 -17.2299 -17.2158 -17.2155 2.9185 2.9228 8.1088 8.1263 9.5177 9.6666 9.7222 9.9071 11.4325 11.4693 11.6555 11.7007 11.9101 11.9624 12.0780 12.0956 12.2804 12.3534 14.3821 14.4040 14.6307 14.6714 15.7887 15.8207 15.9791 16.0023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2008 PWs) bands (ev): -41.7426 -41.7426 -19.3234 -19.3220 -17.2369 -17.2347 -17.2187 -17.2182 3.3477 3.3555 7.8448 7.8853 9.0048 9.0519 9.5236 9.5813 11.5498 11.5626 11.7075 11.7344 11.8993 11.9194 12.2964 12.3297 12.6055 12.6604 14.3509 14.4239 14.6593 14.7059 15.1276 15.1523 15.8775 15.8862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1988 PWs) bands (ev): -41.7428 -41.7428 -19.3206 -19.3197 -17.2349 -17.2339 -17.2126 -17.2125 3.1194 3.1239 7.7509 7.7696 9.2060 9.2184 9.6833 9.6862 11.4559 11.4627 11.5767 11.5878 11.7908 11.7955 12.4842 12.5131 12.7475 12.7574 14.5573 14.6086 14.6349 14.6457 15.3347 15.3566 16.6163 16.6305 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 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): -41.7433 -41.7433 -19.3193 -19.3185 -17.2320 -17.2308 -17.2121 -17.2119 2.9235 2.9279 8.0595 8.0829 9.3006 9.3107 9.5976 9.6117 11.4489 11.4626 11.6439 11.6688 11.8333 11.8355 12.4195 12.4215 12.4982 12.5431 14.4840 14.5181 14.8754 14.8814 15.4802 15.4848 16.5222 16.5266 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 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): -41.7432 -41.7432 -19.3203 -19.3194 -17.2312 -17.2299 -17.2158 -17.2155 2.9185 2.9228 8.1088 8.1263 9.5177 9.6666 9.7222 9.9071 11.4325 11.4693 11.6555 11.7007 11.9101 11.9624 12.0780 12.0956 12.2804 12.3534 14.3821 14.4040 14.6307 14.6714 15.7887 15.8207 15.9791 16.0023 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 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): -41.7428 -41.7428 -19.3228 -19.3220 -17.2347 -17.2336 -17.2192 -17.2190 3.0958 3.0994 8.0069 8.0182 9.6292 9.6358 10.2825 10.2873 11.1964 11.2232 11.7306 11.7461 11.8274 11.8445 11.9852 11.9922 12.3864 12.4012 14.2054 14.2091 14.3680 14.4062 15.4984 15.5201 15.8689 15.8711 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 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): -41.7423 -41.7423 -19.3252 -19.3239 -17.2377 -17.2357 -17.2226 -17.2224 3.3150 3.3206 8.1841 8.2040 9.2983 9.3449 9.7973 9.8804 11.4393 11.4656 11.6813 11.7058 11.8741 11.9000 12.0469 12.0898 12.4620 12.5334 14.2157 14.2301 14.3367 14.3944 15.0449 15.1154 15.3359 15.3961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1985 PWs) bands (ev): -41.7419 -41.7418 -19.3254 -19.3238 -17.2374 -17.2343 -17.2242 -17.2233 3.4261 3.4340 8.3742 8.5360 8.6068 8.7654 9.5462 9.5776 11.4600 11.4885 11.8200 11.8244 12.0350 12.0368 12.0815 12.1098 12.4755 12.5716 14.3381 14.4261 14.7304 14.7656 14.8488 14.8806 15.1790 15.2845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2008 PWs) bands (ev): -41.7426 -41.7426 -19.3234 -19.3220 -17.2369 -17.2347 -17.2187 -17.2182 3.3477 3.3555 7.8448 7.8853 9.0048 9.0519 9.5236 9.5813 11.5498 11.5626 11.7075 11.7344 11.8993 11.9194 12.2964 12.3297 12.6055 12.6604 14.3509 14.4239 14.6593 14.7059 15.1276 15.1523 15.8775 15.8861 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 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): -41.7428 -41.7428 -19.3218 -19.3208 -17.2382 -17.2369 -17.2128 -17.2126 3.3946 3.4014 7.3728 7.3977 9.1234 9.1498 9.3972 9.3997 11.5960 11.5986 11.6433 11.6444 11.6910 11.6957 12.7783 12.7990 12.8153 12.8284 14.4902 14.5601 14.8657 14.8785 14.9486 14.9502 16.6421 16.6487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2008 PWs) bands (ev): -41.7426 -41.7426 -19.3234 -19.3220 -17.2369 -17.2347 -17.2187 -17.2182 3.3477 3.3555 7.8448 7.8853 9.0048 9.0519 9.5236 9.5813 11.5498 11.5626 11.7075 11.7344 11.8993 11.9194 12.2964 12.3297 12.6055 12.6604 14.3509 14.4239 14.6593 14.7059 15.1276 15.1523 15.8775 15.8862 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 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): -41.7423 -41.7423 -19.3252 -19.3239 -17.2377 -17.2357 -17.2226 -17.2224 3.3150 3.3206 8.1841 8.2040 9.2983 9.3449 9.7973 9.8804 11.4393 11.4656 11.6813 11.7058 11.8741 11.9000 12.0469 12.0898 12.4620 12.5334 14.2157 14.2301 14.3367 14.3944 15.0449 15.1154 15.3359 15.3961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2010 PWs) bands (ev): -41.7421 -41.7421 -19.3258 -19.3248 -17.2395 -17.2379 -17.2228 -17.2224 3.3070 3.3112 8.2493 8.2644 9.4265 9.4306 10.3090 10.3175 11.1174 11.1195 11.5718 11.6202 11.9706 11.9770 12.0453 12.0598 12.3960 12.4080 14.1180 14.1222 14.2295 14.2714 15.0451 15.1220 15.2133 15.2326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1999 PWs) bands (ev): -41.7422 -41.7422 -19.3245 -19.3230 -17.2379 -17.2355 -17.2209 -17.2201 3.3971 3.4050 8.0112 8.0673 8.8216 8.8752 9.7522 9.7529 11.4824 11.4905 11.8168 11.8452 11.8863 11.8902 12.1910 12.2316 12.5055 12.5232 14.2660 14.3422 14.8509 14.8698 14.9530 14.9929 15.6767 15.7144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2008 PWs) bands (ev): -41.7426 -41.7426 -19.3234 -19.3220 -17.2369 -17.2347 -17.2187 -17.2182 3.3477 3.3555 7.8448 7.8853 9.0048 9.0519 9.5236 9.5813 11.5498 11.5626 11.7075 11.7344 11.8993 11.9194 12.2964 12.3297 12.6055 12.6604 14.3509 14.4239 14.6593 14.7059 15.1276 15.1523 15.8775 15.8862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1999 PWs) bands (ev): -41.7426 -41.7425 -19.3230 -19.3215 -17.2361 -17.2336 -17.2185 -17.2176 3.3199 3.3286 7.8835 7.9395 8.9638 9.0241 9.4110 9.4139 11.5807 11.5867 11.7445 11.7627 12.0746 12.1068 12.2053 12.2441 12.4914 12.5758 14.1883 14.2936 15.0200 15.0257 15.2273 15.2499 15.6127 15.6332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1985 PWs) bands (ev): -41.7419 -41.7418 -19.3254 -19.3238 -17.2374 -17.2343 -17.2242 -17.2233 3.4261 3.4340 8.3742 8.5360 8.6068 8.7654 9.5462 9.5776 11.4600 11.4885 11.8200 11.8244 12.0350 12.0368 12.0815 12.1098 12.4755 12.5716 14.3381 14.4261 14.7304 14.7656 14.8488 14.8806 15.1790 15.2845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.2916 ev ! total energy = -199.27979857 Ry Harris-Foulkes estimate = -199.27979857 Ry estimated scf accuracy < 8.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -36.07029694 Ry hartree contribution = 36.76216083 Ry xc contribution = -61.83006468 Ry ewald contribution = -138.14159778 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file NbFeSb.save init_run : 3.18s CPU 1.72s WALL ( 1 calls) electrons : 81.12s CPU 42.82s WALL ( 1 calls) Called by init_run: wfcinit : 2.37s CPU 1.28s WALL ( 1 calls) potinit : 0.07s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 65.17s CPU 34.43s WALL ( 12 calls) sum_band : 13.51s CPU 7.12s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.06s CPU 0.04s WALL ( 13 calls) newd : 2.39s CPU 1.22s WALL ( 13 calls) mix_rho : 0.08s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.12s WALL ( 1100 calls) cegterg : 63.15s CPU 33.37s WALL ( 528 calls) Called by sum_band: sum_band:bec : 5.36s CPU 2.73s WALL ( 528 calls) addusdens : 0.74s CPU 0.40s WALL ( 12 calls) Called by *egterg: h_psi : 38.32s CPU 20.70s WALL ( 2060 calls) s_psi : 2.20s CPU 1.17s WALL ( 2060 calls) g_psi : 0.04s CPU 0.02s WALL ( 1488 calls) cdiaghg : 21.01s CPU 10.64s WALL ( 2016 calls) cegterg:over : 1.30s CPU 0.68s WALL ( 1488 calls) cegterg:upda : 0.92s CPU 0.48s WALL ( 1488 calls) cegterg:last : 0.35s CPU 0.21s WALL ( 528 calls) cdiaghg:chol : 1.13s CPU 0.54s WALL ( 2016 calls) cdiaghg:inve : 0.44s CPU 0.19s WALL ( 2016 calls) cdiaghg:para : 1.28s CPU 0.63s WALL ( 4032 calls) Called by h_psi: h_psi:vloc : 33.34s CPU 18.07s WALL ( 2060 calls) h_psi:vnl : 4.92s CPU 2.61s WALL ( 2060 calls) add_vuspsi : 3.14s CPU 1.65s WALL ( 2060 calls) General routines calbec : 2.39s CPU 1.27s WALL ( 2588 calls) fft : 0.23s CPU 0.13s WALL ( 387 calls) ffts : 0.05s CPU 0.03s WALL ( 100 calls) fftw : 37.77s CPU 20.43s WALL ( 230692 calls) interpolate : 0.10s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 16.12s CPU 8.73s WALL ( 231179 calls) PWSCF : 1m28.20s CPU 0m49.49s WALL This run was terminated on: 3:36:35 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=