Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:33:59 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 60 26 8 1833 542 88 Max 61 27 10 1836 556 90 Sum 2161 955 295 66027 19747 3215 bravais-lattice index = 14 lattice parameter (alat) = 8.2726 a.u. unit-cell volume = 400.3307 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.272650 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 Bi 15.00 208.98040 Bi( 1.00) Ni 10.00 58.69340 Ni( 1.00) Sc 11.00 44.95590 Sc( 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: 66027 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 19747 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 144, 44) NL pseudopotentials 0.11 Mb ( 72, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1835) G-vector shells 0.00 Mb ( 481) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 144, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.14 Mb ( 102, 2, 44) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.99633, renormalised to 36.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 10.9 secs total energy = -352.48620927 Ry Harris-Foulkes estimate = -353.52516075 Ry estimated scf accuracy < 1.19873602 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 6.3 total cpu time spent up to now is 21.1 secs total energy = -349.81518123 Ry Harris-Foulkes estimate = -359.50313755 Ry estimated scf accuracy < 66.47103555 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 4.3 total cpu time spent up to now is 30.2 secs total energy = -353.36559154 Ry Harris-Foulkes estimate = -353.49869528 Ry estimated scf accuracy < 0.36036053 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 2.1 total cpu time spent up to now is 34.6 secs total energy = -353.34400168 Ry Harris-Foulkes estimate = -353.39648202 Ry estimated scf accuracy < 0.23562652 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-04, avg # of iterations = 4.5 total cpu time spent up to now is 41.2 secs total energy = -353.37106857 Ry Harris-Foulkes estimate = -353.37504255 Ry estimated scf accuracy < 0.01259327 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-05, avg # of iterations = 5.0 total cpu time spent up to now is 48.7 secs total energy = -353.37192114 Ry Harris-Foulkes estimate = -353.37373850 Ry estimated scf accuracy < 0.00391824 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 2.9 total cpu time spent up to now is 54.7 secs total energy = -353.37238026 Ry Harris-Foulkes estimate = -353.37273343 Ry estimated scf accuracy < 0.00191197 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-06, avg # of iterations = 2.0 total cpu time spent up to now is 59.8 secs total energy = -353.37251660 Ry Harris-Foulkes estimate = -353.37259594 Ry estimated scf accuracy < 0.00019360 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-07, avg # of iterations = 5.1 total cpu time spent up to now is 67.2 secs total energy = -353.37257456 Ry Harris-Foulkes estimate = -353.37257604 Ry estimated scf accuracy < 0.00001254 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-08, avg # of iterations = 2.6 total cpu time spent up to now is 72.7 secs total energy = -353.37257280 Ry Harris-Foulkes estimate = -353.37257594 Ry estimated scf accuracy < 0.00001385 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-08, avg # of iterations = 2.5 total cpu time spent up to now is 77.9 secs total energy = -353.37257424 Ry Harris-Foulkes estimate = -353.37257431 Ry estimated scf accuracy < 0.00000030 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-10, avg # of iterations = 4.9 total cpu time spent up to now is 86.2 secs total energy = -353.37257450 Ry Harris-Foulkes estimate = -353.37257464 Ry estimated scf accuracy < 0.00000047 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-10, avg # of iterations = 3.4 total cpu time spent up to now is 91.9 secs total energy = -353.37257458 Ry Harris-Foulkes estimate = -353.37257459 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 3.9 total cpu time spent up to now is 97.7 secs total energy = -353.37257458 Ry Harris-Foulkes estimate = -353.37257459 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-11, avg # of iterations = 4.1 total cpu time spent up to now is 103.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2445 PWs) bands (ev): -36.7320 -36.7320 -15.7251 -15.7251 -15.2203 -15.2203 -15.2203 -15.2203 -11.1759 -11.1759 -11.1759 -11.1759 -8.2174 -8.2174 -8.2174 -8.2174 -8.2095 -8.2095 0.6761 0.6761 9.5711 9.5711 10.2291 10.2291 10.2291 10.2291 10.8440 10.8440 10.8440 10.8440 12.7563 12.7563 13.0564 13.0564 13.0564 13.0564 13.9020 13.9020 14.3070 14.3070 14.7532 14.7532 14.7532 14.7532 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 0.9975 0.9975 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2487 PWs) bands (ev): -36.7317 -36.7317 -15.7278 -15.7278 -15.2246 -15.2246 -15.2223 -15.2223 -11.1742 -11.1738 -11.1736 -11.1736 -8.2156 -8.2156 -8.2136 -8.2130 -8.2075 -8.2075 0.8529 0.8529 9.2775 9.2775 10.0200 10.0200 10.1189 10.1829 10.8573 10.8861 10.8861 10.9459 11.8812 11.8812 12.6204 12.6204 12.8716 12.8753 13.9694 13.9694 14.2209 14.2209 14.3769 14.4401 15.3180 15.3180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2475 PWs) bands (ev): -36.7311 -36.7311 -15.7333 -15.7333 -15.2339 -15.2339 -15.2266 -15.2266 -11.1694 -11.1690 -11.1676 -11.1676 -8.2114 -8.2114 -8.2034 -8.2026 -8.2021 -8.2021 1.3100 1.3100 8.2514 8.2514 9.6663 9.6663 9.9783 10.0410 10.9079 10.9079 10.9200 11.0240 11.1602 11.1602 12.2018 12.2018 12.4834 12.5079 14.1325 14.1325 14.4473 14.4473 14.4695 14.5107 16.2443 16.2443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2470 PWs) bands (ev): -36.7307 -36.7307 -15.7377 -15.7377 -15.2412 -15.2412 -15.2300 -15.2300 -11.1655 -11.1653 -11.1628 -11.1628 -8.2080 -8.2080 -8.1975 -8.1975 -8.1949 -8.1946 1.7706 1.7706 7.2516 7.2516 9.4731 9.4731 9.9023 9.9274 10.8398 10.8398 10.9528 10.9995 11.0195 11.0195 12.0360 12.0360 12.2654 12.2825 14.5009 14.5009 14.7754 14.7754 14.7919 14.8075 15.3404 15.3404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2487 PWs) bands (ev): -36.7317 -36.7317 -15.7278 -15.7278 -15.2246 -15.2246 -15.2223 -15.2223 -11.1742 -11.1738 -11.1736 -11.1736 -8.2156 -8.2156 -8.2136 -8.2130 -8.2075 -8.2075 0.8529 0.8529 9.2775 9.2775 10.0200 10.0200 10.1189 10.1829 10.8573 10.8861 10.8861 10.9459 11.8812 11.8812 12.6204 12.6204 12.8716 12.8753 13.9694 13.9694 14.2209 14.2209 14.3769 14.4401 15.3180 15.3180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2473 PWs) bands (ev): -36.7316 -36.7316 -15.7283 -15.7283 -15.2263 -15.2263 -15.2220 -15.2220 -11.1753 -11.1753 -11.1713 -11.1713 -8.2165 -8.2165 -8.2116 -8.2116 -8.2063 -8.2063 0.9069 0.9069 9.1275 9.1275 10.0007 10.0007 10.2742 10.2742 10.8643 10.8643 10.9135 10.9135 12.0217 12.0217 12.3297 12.3297 12.5830 12.5830 13.6099 13.6099 14.7012 14.7012 14.7347 14.7347 14.9633 14.9633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2475 PWs) bands (ev): -36.7312 -36.7312 -15.7325 -15.7322 -15.2329 -15.2326 -15.2253 -15.2253 -11.1725 -11.1725 -11.1671 -11.1670 -8.2140 -8.2136 -8.2064 -8.2056 -8.2011 -8.2007 1.2577 1.2581 8.4225 8.4891 9.7291 9.7958 10.1482 10.1986 10.8765 10.9020 10.9263 10.9963 11.3091 11.3331 11.9214 12.0510 12.2403 12.2582 13.7949 13.8934 14.6251 14.6604 14.6805 14.6991 15.6639 15.6866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2463 PWs) bands (ev): -36.7307 -36.7307 -15.7370 -15.7364 -15.2393 -15.2386 -15.2297 -15.2296 -11.1676 -11.1675 -11.1639 -11.1638 -8.2093 -8.2092 -8.2004 -8.2000 -8.1959 -8.1954 1.7135 1.7150 7.5586 7.6591 9.3279 9.4809 9.9519 9.9899 10.8537 10.8672 10.9626 11.0024 11.0546 11.0562 11.7897 11.8908 12.0188 12.0698 14.1103 14.2245 14.8235 14.8323 14.9534 14.9645 15.5953 15.5988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2455 PWs) bands (ev): -36.7306 -36.7306 -15.7385 -15.7378 -15.2414 -15.2406 -15.2312 -15.2311 -11.1655 -11.1654 -11.1632 -11.1628 -8.2079 -8.2072 -8.1972 -8.1964 -8.1956 -8.1950 1.8854 1.8878 7.2487 7.3588 9.2007 9.3900 9.8447 9.8524 10.8277 10.8526 10.9849 11.0096 11.0170 11.0391 11.7228 11.8079 12.0454 12.0593 14.5114 14.6246 14.8132 14.8305 14.8797 14.8832 15.5273 15.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2462 PWs) bands (ev): -36.7309 -36.7308 -15.7359 -15.7353 -15.2376 -15.2370 -15.2288 -15.2287 -11.1688 -11.1687 -11.1645 -11.1639 -8.2100 -8.2095 -8.2014 -8.2003 -8.1983 -8.1976 1.5755 1.5767 7.8208 7.9458 9.3770 9.5627 9.8763 9.9151 10.8662 10.8833 10.9692 11.0495 11.0732 11.1198 11.6608 11.7776 12.2579 12.2617 14.4455 14.4541 14.5807 14.6350 14.8960 14.9143 15.7125 15.7630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2467 PWs) bands (ev): -36.7314 -36.7314 -15.7311 -15.7308 -15.2303 -15.2300 -15.2246 -15.2246 -11.1727 -11.1724 -11.1690 -11.1686 -8.2134 -8.2134 -8.2085 -8.2075 -8.2035 -8.2032 1.1193 1.1196 8.7136 8.8011 9.7316 9.8119 10.0799 10.1610 10.8747 10.8996 10.9264 11.0086 11.4402 11.5125 11.7756 11.9989 12.6305 12.6578 14.1201 14.1260 14.4233 14.4386 14.7262 14.7537 15.2423 15.3937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2475 PWs) bands (ev): -36.7311 -36.7311 -15.7333 -15.7333 -15.2339 -15.2339 -15.2266 -15.2266 -11.1694 -11.1690 -11.1676 -11.1676 -8.2114 -8.2114 -8.2034 -8.2026 -8.2021 -8.2021 1.3100 1.3100 8.2514 8.2514 9.6663 9.6663 9.9783 10.0410 10.9079 10.9079 10.9200 11.0240 11.1602 11.1602 12.2018 12.2018 12.4834 12.5079 14.1325 14.1325 14.4473 14.4473 14.4695 14.5107 16.2443 16.2443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2475 PWs) bands (ev): -36.7312 -36.7312 -15.7325 -15.7322 -15.2329 -15.2326 -15.2253 -15.2253 -11.1725 -11.1725 -11.1671 -11.1670 -8.2140 -8.2136 -8.2064 -8.2056 -8.2011 -8.2007 1.2577 1.2581 8.4225 8.4891 9.7291 9.7958 10.1482 10.1986 10.8765 10.9020 10.9263 10.9963 11.3091 11.3331 11.9214 12.0510 12.2403 12.2582 13.7949 13.8934 14.6251 14.6604 14.6805 14.6991 15.6639 15.6866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2453 PWs) bands (ev): -36.7309 -36.7309 -15.7335 -15.7335 -15.2352 -15.2352 -15.2254 -15.2254 -11.1736 -11.1736 -11.1654 -11.1654 -8.2160 -8.2160 -8.2055 -8.2055 -8.1964 -8.1964 1.4494 1.4494 8.1404 8.1404 9.9238 9.9238 10.4014 10.4014 10.7680 10.7680 11.0033 11.0033 11.3461 11.3461 11.5982 11.5982 11.9268 11.9268 13.3314 13.3314 14.6814 14.6814 15.0393 15.0393 15.4361 15.4361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2464 PWs) bands (ev): -36.7306 -36.7306 -15.7363 -15.7357 -15.2382 -15.2375 -15.2286 -15.2285 -11.1712 -11.1709 -11.1652 -11.1649 -8.2135 -8.2133 -8.2056 -8.2047 -8.1928 -8.1920 1.7694 1.7710 7.7417 7.8511 9.4967 9.6377 10.2292 10.2364 10.8001 10.8734 10.9689 10.9790 11.0763 11.0955 11.4186 11.4853 11.6980 11.7307 13.5121 13.6231 14.7767 14.7843 15.1185 15.1374 15.4678 15.4704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2445 PWs) bands (ev): -36.7304 -36.7304 -15.7382 -15.7372 -15.2393 -15.2378 -15.2325 -15.2321 -11.1670 -11.1667 -11.1655 -11.1654 -8.2093 -8.2082 -8.2033 -8.2029 -8.1928 -8.1914 1.9779 1.9816 7.5799 7.8745 8.7233 9.1165 9.9747 9.9755 10.7927 10.8330 10.9913 11.0526 11.0808 11.0974 11.3319 11.4208 11.7352 11.7448 13.9180 14.0367 14.9479 14.9513 15.0020 15.0249 15.4788 15.4959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2467 PWs) bands (ev): -36.7305 -36.7305 -15.7382 -15.7371 -15.2395 -15.2382 -15.2320 -15.2318 -11.1678 -11.1675 -11.1640 -11.1631 -8.2092 -8.2078 -8.1992 -8.1983 -8.1969 -8.1952 1.8821 1.8854 7.6189 7.9328 8.7217 9.1635 9.8066 9.8149 10.8222 10.8732 11.0046 11.0512 11.0989 11.1441 11.3368 11.4816 11.9410 11.9462 14.5690 14.6712 14.7128 14.7150 14.9624 14.9868 15.3321 15.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2462 PWs) bands (ev): -36.7309 -36.7308 -15.7359 -15.7353 -15.2376 -15.2370 -15.2288 -15.2287 -11.1688 -11.1687 -11.1645 -11.1639 -8.2100 -8.2095 -8.2014 -8.2003 -8.1983 -8.1976 1.5755 1.5767 7.8208 7.9458 9.3770 9.5627 9.8763 9.9151 10.8662 10.8833 10.9692 11.0495 11.0732 11.1198 11.6607 11.7776 12.2579 12.2617 14.4455 14.4541 14.5807 14.6350 14.8960 14.9143 15.7125 15.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2470 PWs) bands (ev): -36.7307 -36.7307 -15.7377 -15.7377 -15.2412 -15.2412 -15.2300 -15.2300 -11.1655 -11.1653 -11.1628 -11.1628 -8.2080 -8.2080 -8.1975 -8.1975 -8.1949 -8.1946 1.7706 1.7706 7.2516 7.2516 9.4731 9.4731 9.9023 9.9274 10.8398 10.8398 10.9528 10.9995 11.0195 11.0195 12.0360 12.0360 12.2654 12.2825 14.5009 14.5009 14.7754 14.7754 14.7919 14.8075 15.3404 15.3404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2463 PWs) bands (ev): -36.7307 -36.7307 -15.7370 -15.7364 -15.2393 -15.2386 -15.2297 -15.2296 -11.1676 -11.1675 -11.1639 -11.1638 -8.2093 -8.2092 -8.2004 -8.2000 -8.1959 -8.1954 1.7135 1.7150 7.5586 7.6591 9.3279 9.4809 9.9519 9.9899 10.8537 10.8672 10.9626 11.0024 11.0546 11.0562 11.7897 11.8908 12.0188 12.0698 14.1103 14.2245 14.8235 14.8323 14.9534 14.9645 15.5953 15.5988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2464 PWs) bands (ev): -36.7306 -36.7306 -15.7363 -15.7357 -15.2382 -15.2375 -15.2286 -15.2285 -11.1712 -11.1709 -11.1652 -11.1649 -8.2135 -8.2133 -8.2056 -8.2047 -8.1928 -8.1920 1.7694 1.7710 7.7417 7.8512 9.4967 9.6377 10.2292 10.2364 10.8001 10.8734 10.9689 10.9790 11.0763 11.0955 11.4186 11.4853 11.6980 11.7307 13.5121 13.6231 14.7767 14.7843 15.1185 15.1374 15.4678 15.4704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2458 PWs) bands (ev): -36.7304 -36.7304 -15.7361 -15.7361 -15.2382 -15.2382 -15.2280 -15.2280 -11.1723 -11.1723 -11.1661 -11.1661 -8.2161 -8.2161 -8.2081 -8.2081 -8.1888 -8.1888 1.8978 1.8978 7.6604 7.6604 9.9337 9.9337 10.5345 10.5345 10.6023 10.6023 10.8530 10.8530 11.1358 11.1358 11.2403 11.2403 11.5670 11.5670 13.2347 13.2347 14.6341 14.6341 15.1812 15.1812 15.2500 15.2500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2444 PWs) bands (ev): -36.7303 -36.7303 -15.7372 -15.7364 -15.2385 -15.2376 -15.2301 -15.2300 -11.1705 -11.1700 -11.1666 -11.1661 -8.2131 -8.2130 -8.2083 -8.2078 -8.1891 -8.1882 1.9885 1.9911 7.6350 7.7801 9.3292 9.5231 10.2415 10.2794 10.7409 10.7625 10.8821 10.9720 11.0967 11.1532 11.1813 11.2128 11.5308 11.5358 13.3974 13.5019 14.8491 14.8584 15.1429 15.1579 15.1738 15.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2445 PWs) bands (ev): -36.7304 -36.7304 -15.7382 -15.7372 -15.2393 -15.2378 -15.2325 -15.2321 -11.1670 -11.1667 -11.1655 -11.1654 -8.2093 -8.2082 -8.2033 -8.2029 -8.1928 -8.1914 1.9779 1.9816 7.5799 7.8745 8.7233 9.1165 9.9747 9.9755 10.7927 10.8330 10.9913 11.0526 11.0808 11.0974 11.3319 11.4208 11.7352 11.7448 13.9180 14.0367 14.9479 14.9513 15.0020 15.0249 15.4788 15.4959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2455 PWs) bands (ev): -36.7306 -36.7306 -15.7385 -15.7378 -15.2414 -15.2406 -15.2312 -15.2311 -11.1655 -11.1654 -11.1632 -11.1628 -8.2079 -8.2072 -8.1972 -8.1964 -8.1956 -8.1950 1.8854 1.8878 7.2487 7.3588 9.2007 9.3900 9.8447 9.8524 10.8277 10.8526 10.9849 11.0096 11.0170 11.0391 11.7228 11.8079 12.0454 12.0593 14.5114 14.6246 14.8132 14.8305 14.8797 14.8832 15.5273 15.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2475 PWs) bands (ev): -36.7312 -36.7312 -15.7325 -15.7322 -15.2329 -15.2326 -15.2253 -15.2253 -11.1725 -11.1725 -11.1671 -11.1670 -8.2140 -8.2136 -8.2064 -8.2056 -8.2011 -8.2007 1.2577 1.2581 8.4225 8.4891 9.7291 9.7958 10.1482 10.1986 10.8765 10.9020 10.9263 10.9963 11.3091 11.3331 11.9214 12.0510 12.2403 12.2582 13.7949 13.8934 14.6251 14.6604 14.6805 14.6991 15.6639 15.6866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2467 PWs) bands (ev): -36.7314 -36.7314 -15.7311 -15.7308 -15.2303 -15.2300 -15.2246 -15.2246 -11.1727 -11.1724 -11.1690 -11.1686 -8.2134 -8.2134 -8.2085 -8.2075 -8.2035 -8.2032 1.1193 1.1196 8.7136 8.8011 9.7316 9.8119 10.0799 10.1610 10.8747 10.8996 10.9264 11.0086 11.4402 11.5125 11.7756 11.9989 12.6305 12.6578 14.1201 14.1260 14.4233 14.4386 14.7262 14.7537 15.2423 15.3937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2468 PWs) bands (ev): -36.7308 -36.7308 -15.7356 -15.7350 -15.2371 -15.2365 -15.2283 -15.2283 -11.1707 -11.1705 -11.1648 -11.1643 -8.2122 -8.2115 -8.2035 -8.2025 -8.1967 -8.1960 1.5989 1.6003 7.9169 8.0590 9.4168 9.6222 9.9453 10.0852 10.8513 10.8993 10.9724 11.0334 11.1043 11.1859 11.4479 11.6065 11.9177 12.1486 13.9308 14.0849 14.7751 14.7856 15.0577 15.0716 15.4053 15.5061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2461 PWs) bands (ev): -36.7305 -36.7305 -15.7382 -15.7372 -15.2396 -15.2384 -15.2320 -15.2317 -11.1675 -11.1671 -11.1645 -11.1638 -8.2097 -8.2084 -8.2004 -8.1997 -8.1951 -8.1937 1.9130 1.9163 7.5534 7.7841 8.9106 9.2409 9.8398 9.8997 10.8171 10.8613 10.9784 11.0225 11.0606 11.0992 11.3993 11.4744 11.7689 11.9383 14.2878 14.4050 14.7073 14.7809 15.0008 15.0135 15.4594 15.4843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2463 PWs) bands (ev): -36.7307 -36.7307 -15.7370 -15.7364 -15.2393 -15.2386 -15.2297 -15.2296 -11.1676 -11.1675 -11.1639 -11.1638 -8.2093 -8.2092 -8.2004 -8.2000 -8.1959 -8.1954 1.7135 1.7150 7.5586 7.6591 9.3279 9.4809 9.9519 9.9899 10.8537 10.8672 10.9626 11.0024 11.0546 11.0562 11.7897 11.8908 12.0188 12.0698 14.1103 14.2245 14.8235 14.8323 14.9534 14.9645 15.5953 15.5988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2462 PWs) bands (ev): -36.7309 -36.7308 -15.7359 -15.7353 -15.2376 -15.2370 -15.2288 -15.2287 -11.1688 -11.1687 -11.1645 -11.1639 -8.2100 -8.2095 -8.2014 -8.2003 -8.1983 -8.1976 1.5755 1.5767 7.8208 7.9458 9.3770 9.5627 9.8763 9.9151 10.8662 10.8833 10.9692 11.0495 11.0732 11.1198 11.6607 11.7776 12.2579 12.2617 14.4455 14.4541 14.5807 14.6350 14.8960 14.9143 15.7125 15.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2468 PWs) bands (ev): -36.7308 -36.7308 -15.7356 -15.7350 -15.2371 -15.2365 -15.2283 -15.2283 -11.1707 -11.1705 -11.1648 -11.1643 -8.2122 -8.2115 -8.2035 -8.2025 -8.1967 -8.1960 1.5989 1.6003 7.9169 8.0590 9.4168 9.6222 9.9453 10.0852 10.8513 10.8993 10.9724 11.0334 11.1043 11.1859 11.4479 11.6065 11.9177 12.1486 13.9308 14.0849 14.7751 14.7856 15.0577 15.0716 15.4053 15.5061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2464 PWs) bands (ev): -36.7306 -36.7306 -15.7363 -15.7357 -15.2382 -15.2375 -15.2286 -15.2285 -11.1712 -11.1709 -11.1652 -11.1649 -8.2135 -8.2133 -8.2056 -8.2047 -8.1928 -8.1920 1.7694 1.7710 7.7417 7.8512 9.4967 9.6377 10.2292 10.2364 10.8001 10.8734 10.9689 10.9790 11.0763 11.0955 11.4186 11.4853 11.6980 11.7307 13.5121 13.6231 14.7767 14.7843 15.1185 15.1374 15.4678 15.4704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2457 PWs) bands (ev): -36.7304 -36.7304 -15.7375 -15.7366 -15.2384 -15.2374 -15.2312 -15.2310 -11.1698 -11.1691 -11.1660 -11.1654 -8.2125 -8.2114 -8.2057 -8.2051 -8.1912 -8.1900 1.9617 1.9649 7.6790 7.8767 9.1499 9.4083 9.9719 10.0780 10.7664 10.8124 10.9137 10.9835 11.0291 11.1259 11.1982 11.2361 11.6185 11.7205 13.7094 13.8608 14.8117 14.8226 14.9707 15.0295 15.2132 15.2212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2460 PWs) bands (ev): -36.7303 -36.7303 -15.7384 -15.7372 -15.2381 -15.2364 -15.2342 -15.2334 -11.1679 -11.1670 -11.1662 -11.1653 -8.2112 -8.2093 -8.2026 -8.2016 -8.1934 -8.1915 2.0255 2.0298 7.7192 8.2189 8.4623 9.0611 9.8275 9.8522 10.7436 10.7925 10.9859 11.0342 11.0771 11.1235 11.1556 11.1798 11.6660 11.7841 14.1655 14.2543 14.6901 14.7926 15.0187 15.0368 15.1913 15.1995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2461 PWs) bands (ev): -36.7305 -36.7305 -15.7382 -15.7372 -15.2396 -15.2384 -15.2320 -15.2317 -11.1675 -11.1671 -11.1645 -11.1638 -8.2097 -8.2084 -8.2004 -8.1997 -8.1951 -8.1937 1.9130 1.9163 7.5534 7.7841 8.9106 9.2409 9.8398 9.8997 10.8171 10.8613 10.9784 11.0225 11.0606 11.0992 11.3993 11.4744 11.7689 11.9383 14.2878 14.4050 14.7073 14.7809 15.0008 15.0135 15.4594 15.4843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2455 PWs) bands (ev): -36.7306 -36.7306 -15.7385 -15.7378 -15.2414 -15.2406 -15.2312 -15.2311 -11.1655 -11.1654 -11.1632 -11.1628 -8.2079 -8.2072 -8.1972 -8.1964 -8.1956 -8.1950 1.8854 1.8878 7.2487 7.3588 9.2007 9.3900 9.8447 9.8524 10.8277 10.8526 10.9849 11.0096 11.0170 11.0391 11.7228 11.8079 12.0454 12.0593 14.5114 14.6246 14.8132 14.8305 14.8797 14.8832 15.5273 15.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2461 PWs) bands (ev): -36.7305 -36.7305 -15.7382 -15.7372 -15.2396 -15.2384 -15.2320 -15.2317 -11.1675 -11.1671 -11.1645 -11.1638 -8.2097 -8.2084 -8.2004 -8.1997 -8.1951 -8.1937 1.9130 1.9163 7.5534 7.7841 8.9106 9.2409 9.8398 9.8997 10.8171 10.8613 10.9784 11.0225 11.0606 11.0992 11.3993 11.4744 11.7689 11.9383 14.2878 14.4050 14.7073 14.7809 15.0008 15.0135 15.4594 15.4843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2457 PWs) bands (ev): -36.7304 -36.7304 -15.7375 -15.7366 -15.2384 -15.2374 -15.2312 -15.2310 -11.1698 -11.1691 -11.1660 -11.1654 -8.2125 -8.2114 -8.2057 -8.2051 -8.1912 -8.1900 1.9617 1.9649 7.6790 7.8767 9.1499 9.4083 9.9719 10.0780 10.7664 10.8124 10.9137 10.9835 11.0291 11.1259 11.1982 11.2361 11.6185 11.7205 13.7094 13.8608 14.8117 14.8226 14.9707 15.0295 15.2132 15.2212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2444 PWs) bands (ev): -36.7303 -36.7303 -15.7372 -15.7364 -15.2385 -15.2376 -15.2301 -15.2300 -11.1705 -11.1700 -11.1666 -11.1661 -8.2131 -8.2130 -8.2083 -8.2078 -8.1891 -8.1882 1.9885 1.9911 7.6350 7.7801 9.3292 9.5231 10.2415 10.2794 10.7409 10.7625 10.8821 10.9720 11.0967 11.1532 11.1813 11.2128 11.5308 11.5358 13.3974 13.5019 14.8491 14.8584 15.1429 15.1579 15.1738 15.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2445 PWs) bands (ev): -36.7304 -36.7304 -15.7382 -15.7372 -15.2393 -15.2378 -15.2325 -15.2321 -11.1670 -11.1667 -11.1655 -11.1654 -8.2093 -8.2082 -8.2033 -8.2029 -8.1928 -8.1914 1.9779 1.9816 7.5799 7.8745 8.7233 9.1165 9.9747 9.9755 10.7927 10.8330 10.9913 11.0526 11.0808 11.0974 11.3319 11.4208 11.7352 11.7448 13.9180 14.0367 14.9479 14.9513 15.0020 15.0249 15.4788 15.4959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2461 PWs) bands (ev): -36.7305 -36.7305 -15.7382 -15.7372 -15.2396 -15.2384 -15.2320 -15.2317 -11.1675 -11.1671 -11.1645 -11.1638 -8.2097 -8.2084 -8.2004 -8.1997 -8.1951 -8.1937 1.9130 1.9163 7.5534 7.7841 8.9106 9.2409 9.8398 9.8997 10.8171 10.8613 10.9784 11.0225 11.0606 11.0992 11.3993 11.4744 11.7689 11.9383 14.2878 14.4050 14.7073 14.7809 15.0008 15.0135 15.4594 15.4843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2467 PWs) bands (ev): -36.7305 -36.7305 -15.7382 -15.7371 -15.2395 -15.2382 -15.2320 -15.2318 -11.1678 -11.1675 -11.1640 -11.1631 -8.2092 -8.2078 -8.1992 -8.1983 -8.1969 -8.1952 1.8821 1.8854 7.6189 7.9328 8.7217 9.1635 9.8066 9.8149 10.8222 10.8732 11.0046 11.0512 11.0989 11.1441 11.3368 11.4816 11.9410 11.9462 14.5690 14.6712 14.7128 14.7150 14.9624 14.9868 15.3321 15.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2460 PWs) bands (ev): -36.7303 -36.7303 -15.7384 -15.7372 -15.2381 -15.2364 -15.2342 -15.2334 -11.1679 -11.1670 -11.1662 -11.1653 -8.2112 -8.2093 -8.2026 -8.2016 -8.1934 -8.1915 2.0255 2.0298 7.7192 8.2189 8.4623 9.0611 9.8275 9.8522 10.7436 10.7925 10.9859 11.0342 11.0771 11.1235 11.1556 11.1798 11.6660 11.7841 14.1655 14.2543 14.6901 14.7926 15.0187 15.0368 15.1913 15.1995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.1381 ev ! total energy = -353.37257458 Ry Harris-Foulkes estimate = -353.37257458 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -97.72067166 Ry hartree contribution = 77.27174122 Ry xc contribution = -91.75805385 Ry ewald contribution = -241.16558986 Ry smearing contrib. (-TS) = -0.00000044 Ry convergence has been achieved in 15 iterations Writing output data file ScNiBi.save init_run : 4.97s CPU 2.63s WALL ( 1 calls) electrons : 189.12s CPU 98.24s WALL ( 1 calls) Called by init_run: wfcinit : 3.83s CPU 2.00s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 154.24s CPU 80.07s WALL ( 15 calls) sum_band : 30.08s CPU 15.65s WALL ( 15 calls) v_of_rho : 0.19s CPU 0.10s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.18s CPU 0.09s WALL ( 16 calls) newd : 4.18s CPU 2.19s WALL ( 16 calls) mix_rho : 0.19s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.16s WALL ( 1364 calls) cegterg : 151.25s CPU 78.53s WALL ( 660 calls) Called by sum_band: sum_band:bec : 6.86s CPU 3.47s WALL ( 660 calls) addusdens : 2.21s CPU 1.19s WALL ( 15 calls) Called by *egterg: h_psi : 96.89s CPU 50.79s WALL ( 3179 calls) s_psi : 3.80s CPU 1.99s WALL ( 3179 calls) g_psi : 0.08s CPU 0.04s WALL ( 2475 calls) cdiaghg : 45.29s CPU 22.98s WALL ( 3135 calls) cegterg:over : 2.91s CPU 1.50s WALL ( 2475 calls) cegterg:upda : 2.38s CPU 1.31s WALL ( 2475 calls) cegterg:last : 0.90s CPU 0.48s WALL ( 660 calls) cdiaghg:chol : 2.32s CPU 1.22s WALL ( 3135 calls) cdiaghg:inve : 1.17s CPU 0.61s WALL ( 3135 calls) cdiaghg:para : 2.39s CPU 1.21s WALL ( 6270 calls) Called by h_psi: h_psi:vloc : 88.23s CPU 46.33s WALL ( 3179 calls) h_psi:vnl : 8.56s CPU 4.41s WALL ( 3179 calls) add_vuspsi : 5.29s CPU 2.72s WALL ( 3179 calls) General routines calbec : 4.19s CPU 2.19s WALL ( 3839 calls) fft : 0.49s CPU 0.27s WALL ( 480 calls) ffts : 0.09s CPU 0.04s WALL ( 124 calls) fftw : 101.80s CPU 53.24s WALL ( 365924 calls) interpolate : 0.22s CPU 0.12s WALL ( 124 calls) Parallel routines fft_scatter : 37.69s CPU 19.71s WALL ( 366528 calls) PWSCF : 3m18.37s CPU 1m46.12s WALL This run was terminated on: 2:35:45 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=