Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34: 3 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 64 25 7 2034 517 84 Max 67 26 8 2036 529 89 Sum 2335 931 283 73265 18883 3119 bravais-lattice index = 14 lattice parameter (alat) = 8.5666 a.u. unit-cell volume = 444.5431 (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 = 46.0000 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)= 8.566622 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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) Y 11.00 88.90590 Y( 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: 73265 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 18883 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 136, 44) NL pseudopotentials 0.11 Mb ( 68, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2036) G-vector shells 0.00 Mb ( 524) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 136, 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) Initial potential from superposition of free atoms starting charge 35.99482, renormalised to 36.00000 Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 6.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 10.9 secs total energy = -338.12946432 Ry Harris-Foulkes estimate = -339.19052516 Ry estimated scf accuracy < 1.22505164 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 6.1 total cpu time spent up to now is 21.3 secs total energy = -335.53691301 Ry Harris-Foulkes estimate = -344.42859476 Ry estimated scf accuracy < 54.12944957 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 3.3 total cpu time spent up to now is 28.4 secs total energy = -339.01390424 Ry Harris-Foulkes estimate = -339.05288453 Ry estimated scf accuracy < 0.22212507 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-04, avg # of iterations = 1.0 total cpu time spent up to now is 32.2 secs total energy = -338.98558363 Ry Harris-Foulkes estimate = -339.02066414 Ry estimated scf accuracy < 0.13494313 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-04, avg # of iterations = 2.4 total cpu time spent up to now is 37.1 secs total energy = -339.00055418 Ry Harris-Foulkes estimate = -339.00095381 Ry estimated scf accuracy < 0.00156978 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-06, avg # of iterations = 5.4 total cpu time spent up to now is 47.0 secs total energy = -339.00111574 Ry Harris-Foulkes estimate = -339.00301297 Ry estimated scf accuracy < 0.00541841 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-06, avg # of iterations = 3.2 total cpu time spent up to now is 54.1 secs total energy = -339.00199825 Ry Harris-Foulkes estimate = -339.00214806 Ry estimated scf accuracy < 0.00043988 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 2.2 total cpu time spent up to now is 59.6 secs total energy = -339.00203010 Ry Harris-Foulkes estimate = -339.00204703 Ry estimated scf accuracy < 0.00005182 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 3.0 total cpu time spent up to now is 65.2 secs total energy = -339.00203707 Ry Harris-Foulkes estimate = -339.00203807 Ry estimated scf accuracy < 0.00000263 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-09, avg # of iterations = 2.8 total cpu time spent up to now is 71.0 secs total energy = -339.00203756 Ry Harris-Foulkes estimate = -339.00203765 Ry estimated scf accuracy < 0.00000035 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-10, avg # of iterations = 2.1 total cpu time spent up to now is 75.8 secs total energy = -339.00203759 Ry Harris-Foulkes estimate = -339.00203760 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-11, avg # of iterations = 3.5 total cpu time spent up to now is 82.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2397 PWs) bands (ev): -29.5959 -29.5959 -11.2069 -11.2069 -11.2069 -11.2069 -10.6424 -10.6424 -9.2159 -9.2159 -9.2159 -9.2159 -8.2486 -8.2486 -8.2486 -8.2486 -8.2305 -8.2305 0.9771 0.9771 9.7665 9.7665 10.4987 10.4987 10.4987 10.4987 10.9282 10.9282 10.9282 10.9282 12.5335 12.5335 12.9353 12.9353 12.9353 12.9353 13.6427 13.6427 13.6856 13.6856 14.7975 14.7975 14.7975 14.7975 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 0.9979 0.9979 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2337 PWs) bands (ev): -29.5952 -29.5952 -11.2103 -11.2103 -11.2101 -11.2100 -10.6485 -10.6485 -9.2303 -9.2303 -9.2230 -9.2230 -8.2398 -8.2398 -8.2339 -8.2336 -8.2273 -8.2273 1.1492 1.1492 9.4047 9.4047 10.2182 10.2182 10.3041 10.3814 10.9760 11.0063 11.0063 11.0895 11.7160 11.7160 12.4211 12.4211 12.7074 12.7191 13.6995 13.6995 14.1394 14.1394 14.4767 14.5386 15.6890 15.6890 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 ( 2355 PWs) bands (ev): -29.5937 -29.5937 -11.2180 -11.2180 -11.2173 -11.2171 -10.6628 -10.6628 -9.2612 -9.2612 -9.2381 -9.2381 -8.2249 -8.2249 -8.2157 -8.2157 -8.2015 -8.2012 1.5814 1.5814 8.3639 8.3639 9.7103 9.7103 10.0669 10.1255 11.0258 11.0258 11.0521 11.1651 11.2138 11.2138 12.0965 12.0965 12.3319 12.3730 13.8942 13.8942 14.6997 14.6997 14.7907 14.8279 16.8824 16.8824 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 ( 2352 PWs) bands (ev): -29.5924 -29.5924 -11.2242 -11.2242 -11.2230 -11.2229 -10.6745 -10.6745 -9.2845 -9.2845 -9.2494 -9.2494 -8.2184 -8.2184 -8.2011 -8.2011 -8.1762 -8.1761 1.9968 1.9968 7.4549 7.4549 9.4306 9.4306 9.9238 9.9443 10.9571 10.9571 11.0553 11.1000 11.1509 11.1509 12.0199 12.0199 12.1868 12.2074 14.2745 14.2745 15.3413 15.3413 15.4229 15.4383 15.9165 15.9165 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 ( 2337 PWs) bands (ev): -29.5952 -29.5952 -11.2103 -11.2103 -11.2101 -11.2100 -10.6485 -10.6485 -9.2303 -9.2303 -9.2230 -9.2230 -8.2398 -8.2398 -8.2339 -8.2336 -8.2273 -8.2273 1.1492 1.1492 9.4047 9.4047 10.2182 10.2182 10.3041 10.3814 10.9760 11.0063 11.0063 11.0895 11.7160 11.7160 12.4211 12.4211 12.7074 12.7191 13.6995 13.6995 14.1394 14.1394 14.4767 14.5386 15.6890 15.6890 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 ( 2337 PWs) bands (ev): -29.5950 -29.5950 -11.2142 -11.2142 -11.2065 -11.2065 -10.6500 -10.6500 -9.2357 -9.2357 -9.2223 -9.2223 -8.2474 -8.2474 -8.2267 -8.2267 -8.2242 -8.2242 1.1962 1.1962 9.2031 9.2031 10.2142 10.2142 10.5437 10.5437 10.9631 10.9631 11.0310 11.0310 11.8527 11.8527 12.1194 12.1194 12.4301 12.4301 13.4543 13.4543 14.5699 14.5699 15.0431 15.0431 15.3377 15.3377 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 ( 2339 PWs) bands (ev): -29.5938 -29.5938 -11.2190 -11.2186 -11.2095 -11.2095 -10.6611 -10.6596 -9.2577 -9.2561 -9.2340 -9.2337 -8.2369 -8.2368 -8.2210 -8.2210 -8.2054 -8.2053 1.5127 1.5136 8.4888 8.5648 9.8378 9.9224 10.3253 10.3768 10.9851 11.0275 11.0322 11.1148 11.3426 11.3517 11.8346 11.9425 12.1039 12.1399 13.7102 13.8395 14.6224 14.7097 15.1714 15.1867 16.2067 16.2235 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 ( 2344 PWs) bands (ev): -29.5925 -29.5925 -11.2210 -11.2202 -11.2170 -11.2169 -10.6737 -10.6706 -9.2795 -9.2760 -9.2482 -9.2478 -8.2221 -8.2216 -8.2104 -8.2100 -8.1905 -8.1903 1.9070 1.9093 7.7415 7.8526 9.3472 9.5310 10.0189 10.0573 10.9706 10.9869 11.0736 11.1140 11.1917 11.2007 11.7886 11.8742 11.9854 12.0350 14.0701 14.2414 15.2971 15.2996 15.5264 15.5407 16.1235 16.1370 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 ( 2345 PWs) bands (ev): -29.5921 -29.5921 -11.2234 -11.2233 -11.2185 -11.2178 -10.6781 -10.6743 -9.2860 -9.2824 -9.2531 -9.2528 -8.2192 -8.2185 -8.2060 -8.2055 -8.1825 -8.1824 2.0542 2.0574 7.4767 7.5954 9.2212 9.4344 9.8694 9.8825 10.9652 10.9898 11.1033 11.1266 11.1499 11.1737 11.7643 11.8404 12.0165 12.0275 14.5702 14.7713 15.3154 15.3286 15.4575 15.4699 15.9425 15.9766 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 ( 2355 PWs) bands (ev): -29.5929 -29.5928 -11.2237 -11.2236 -11.2139 -11.2132 -10.6708 -10.6675 -9.2732 -9.2710 -9.2458 -9.2450 -8.2259 -8.2247 -8.2150 -8.2145 -8.1880 -8.1880 1.8002 1.8026 7.9433 8.0780 9.4164 9.6095 9.9585 10.0090 10.9649 10.9948 11.1096 11.1904 11.1938 11.2354 11.6746 11.7755 12.1432 12.1472 14.5296 14.6873 14.7639 14.7750 15.4753 15.4872 16.2461 16.3323 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 ( 2325 PWs) bands (ev): -29.5942 -29.5942 -11.2179 -11.2178 -11.2102 -11.2098 -10.6576 -10.6560 -9.2492 -9.2485 -9.2317 -9.2313 -8.2368 -8.2359 -8.2232 -8.2229 -8.2103 -8.2102 1.3975 1.3985 8.7783 8.8799 9.8151 9.9016 10.2810 10.3792 10.9688 10.9812 11.0870 11.1766 11.4110 11.4466 11.6927 11.8777 12.4522 12.4728 14.1444 14.1709 14.4000 14.4130 14.9588 15.1961 15.4156 15.4647 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 ( 2355 PWs) bands (ev): -29.5937 -29.5937 -11.2180 -11.2180 -11.2173 -11.2171 -10.6628 -10.6628 -9.2612 -9.2612 -9.2381 -9.2381 -8.2249 -8.2249 -8.2157 -8.2157 -8.2015 -8.2012 1.5814 1.5814 8.3639 8.3639 9.7103 9.7103 10.0669 10.1255 11.0258 11.0258 11.0521 11.1651 11.2138 11.2138 12.0965 12.0965 12.3319 12.3730 13.8942 13.8942 14.6997 14.6997 14.7907 14.8279 16.8824 16.8824 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 ( 2339 PWs) bands (ev): -29.5938 -29.5938 -11.2190 -11.2186 -11.2095 -11.2095 -10.6611 -10.6596 -9.2577 -9.2561 -9.2340 -9.2337 -8.2369 -8.2368 -8.2210 -8.2210 -8.2054 -8.2053 1.5127 1.5136 8.4888 8.5648 9.8378 9.9224 10.3253 10.3768 10.9851 11.0275 11.0322 11.1148 11.3426 11.3517 11.8346 11.9425 12.1039 12.1399 13.7102 13.8395 14.6224 14.7097 15.1714 15.1867 16.2067 16.2235 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 ( 2337 PWs) bands (ev): -29.5931 -29.5931 -11.2161 -11.2161 -11.2054 -11.2054 -10.6640 -10.6640 -9.2649 -9.2649 -9.2343 -9.2343 -8.2460 -8.2460 -8.2200 -8.2200 -8.2090 -8.2090 1.6374 1.6374 8.2707 8.2707 10.1028 10.1028 10.6279 10.6279 10.8006 10.8006 11.0953 11.0953 11.4091 11.4091 11.5840 11.5840 11.9309 11.9309 13.1900 13.1900 15.1195 15.1195 15.3521 15.3521 16.1620 16.1620 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 ( 2352 PWs) bands (ev): -29.5921 -29.5921 -11.2115 -11.2110 -11.2084 -11.2084 -10.6727 -10.6698 -9.2764 -9.2724 -9.2445 -9.2438 -8.2362 -8.2362 -8.2173 -8.2169 -8.2140 -8.2139 1.8651 1.8669 8.0165 8.1346 9.5955 9.7743 10.3493 10.3546 10.8883 10.9885 11.1043 11.1207 11.2394 11.2479 11.4761 11.5032 11.7894 11.8143 13.4083 13.5443 15.5277 15.5473 15.5482 15.5656 16.2835 16.3219 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 ( 2339 PWs) bands (ev): -29.5916 -29.5916 -11.2164 -11.2163 -11.2085 -11.2077 -10.6790 -10.6737 -9.2811 -9.2743 -9.2560 -9.2554 -8.2263 -8.2255 -8.2174 -8.2159 -8.2048 -8.2046 2.0342 2.0377 7.8834 8.1899 8.9031 9.3476 10.0117 10.0337 10.9725 11.0266 11.1423 11.1896 11.2242 11.2307 11.4114 11.4597 11.7972 11.8004 13.9038 14.0723 15.6397 15.6721 15.7084 15.7495 16.3779 16.4358 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 ( 2333 PWs) bands (ev): -29.5920 -29.5919 -11.2230 -11.2230 -11.2099 -11.2088 -10.6780 -10.6723 -9.2795 -9.2751 -9.2559 -9.2545 -8.2280 -8.2268 -8.2150 -8.2142 -8.1887 -8.1883 2.0075 2.0116 7.8024 8.0882 8.9525 9.4105 9.8076 9.8487 10.9760 11.0411 11.1525 11.2060 11.2618 11.2641 11.4224 11.5372 11.8957 11.9091 14.8048 15.0237 15.1604 15.1643 15.4706 15.5746 16.0567 16.1464 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 ( 2355 PWs) bands (ev): -29.5929 -29.5928 -11.2237 -11.2236 -11.2139 -11.2132 -10.6708 -10.6675 -9.2732 -9.2710 -9.2458 -9.2450 -8.2259 -8.2247 -8.2150 -8.2145 -8.1880 -8.1880 1.8002 1.8026 7.9433 8.0780 9.4164 9.6095 9.9585 10.0090 10.9649 10.9948 11.1096 11.1904 11.1938 11.2354 11.6746 11.7755 12.1432 12.1472 14.5296 14.6873 14.7639 14.7750 15.4753 15.4872 16.2461 16.3323 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 ( 2352 PWs) bands (ev): -29.5924 -29.5924 -11.2242 -11.2242 -11.2230 -11.2229 -10.6745 -10.6745 -9.2845 -9.2845 -9.2494 -9.2494 -8.2184 -8.2184 -8.2011 -8.2011 -8.1762 -8.1761 1.9968 1.9968 7.4549 7.4549 9.4306 9.4306 9.9238 9.9443 10.9571 10.9571 11.0553 11.1000 11.1509 11.1509 12.0199 12.0199 12.1868 12.2074 14.2745 14.2745 15.3413 15.3413 15.4229 15.4383 15.9165 15.9165 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 ( 2344 PWs) bands (ev): -29.5925 -29.5925 -11.2210 -11.2202 -11.2170 -11.2169 -10.6737 -10.6706 -9.2795 -9.2760 -9.2482 -9.2478 -8.2221 -8.2216 -8.2104 -8.2100 -8.1905 -8.1903 1.9070 1.9093 7.7415 7.8526 9.3472 9.5310 10.0189 10.0573 10.9706 10.9869 11.0736 11.1140 11.1917 11.2007 11.7886 11.8742 11.9854 12.0350 14.0701 14.2414 15.2971 15.2996 15.5264 15.5407 16.1235 16.1370 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 ( 2352 PWs) bands (ev): -29.5921 -29.5921 -11.2115 -11.2110 -11.2084 -11.2084 -10.6727 -10.6698 -9.2764 -9.2724 -9.2445 -9.2438 -8.2362 -8.2362 -8.2173 -8.2169 -8.2140 -8.2139 1.8651 1.8669 8.0165 8.1346 9.5955 9.7743 10.3493 10.3546 10.8883 10.9885 11.1043 11.1207 11.2394 11.2479 11.4761 11.5032 11.7894 11.8143 13.4083 13.5443 15.5277 15.5473 15.5482 15.5656 16.2835 16.3219 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 ( 2341 PWs) bands (ev): -29.5917 -29.5917 -11.2044 -11.2044 -11.2022 -11.2022 -10.6727 -10.6727 -9.2765 -9.2765 -9.2418 -9.2418 -8.2454 -8.2454 -8.2329 -8.2329 -8.2173 -8.2173 1.8931 1.8931 8.1303 8.1303 10.0693 10.0693 10.4859 10.4859 10.7052 10.7052 11.0653 11.0653 11.2582 11.2582 11.4067 11.4067 11.8360 11.8360 13.1185 13.1185 15.1863 15.1863 15.3673 15.3673 16.2351 16.2351 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2340 PWs) bands (ev): -29.5915 -29.5914 -11.2080 -11.2079 -11.2010 -11.2006 -10.6768 -10.6733 -9.2794 -9.2742 -9.2486 -9.2480 -8.2370 -8.2361 -8.2343 -8.2340 -8.2159 -8.2155 1.9634 1.9652 8.1181 8.2900 9.4346 9.6989 10.3254 10.3410 10.8977 10.9569 11.0093 11.0497 11.2288 11.2888 11.3416 11.3542 11.7258 11.7354 13.2928 13.4202 15.6662 15.6678 15.7111 15.7302 16.0706 16.1040 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 ( 2339 PWs) bands (ev): -29.5916 -29.5916 -11.2164 -11.2163 -11.2085 -11.2077 -10.6790 -10.6737 -9.2811 -9.2743 -9.2560 -9.2554 -8.2263 -8.2255 -8.2174 -8.2159 -8.2048 -8.2046 2.0342 2.0377 7.8834 8.1899 8.9031 9.3476 10.0117 10.0337 10.9725 11.0266 11.1423 11.1896 11.2242 11.2307 11.4114 11.4597 11.7972 11.8004 13.9038 14.0723 15.6397 15.6721 15.7084 15.7495 16.3779 16.4358 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 ( 2345 PWs) bands (ev): -29.5921 -29.5921 -11.2234 -11.2233 -11.2185 -11.2178 -10.6781 -10.6743 -9.2860 -9.2824 -9.2531 -9.2528 -8.2192 -8.2185 -8.2060 -8.2055 -8.1825 -8.1824 2.0542 2.0574 7.4767 7.5954 9.2212 9.4344 9.8694 9.8825 10.9652 10.9898 11.1033 11.1266 11.1499 11.1737 11.7643 11.8404 12.0165 12.0275 14.5702 14.7713 15.3154 15.3286 15.4575 15.4699 15.9425 15.9766 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 ( 2339 PWs) bands (ev): -29.5938 -29.5938 -11.2190 -11.2186 -11.2095 -11.2095 -10.6611 -10.6596 -9.2577 -9.2561 -9.2340 -9.2337 -8.2369 -8.2368 -8.2210 -8.2210 -8.2054 -8.2053 1.5127 1.5136 8.4888 8.5648 9.8378 9.9224 10.3253 10.3768 10.9851 11.0275 11.0322 11.1148 11.3426 11.3517 11.8346 11.9425 12.1039 12.1399 13.7102 13.8395 14.6224 14.7097 15.1714 15.1867 16.2067 16.2235 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 ( 2325 PWs) bands (ev): -29.5942 -29.5942 -11.2179 -11.2178 -11.2102 -11.2098 -10.6576 -10.6560 -9.2492 -9.2485 -9.2317 -9.2313 -8.2368 -8.2359 -8.2232 -8.2229 -8.2103 -8.2102 1.3975 1.3985 8.7783 8.8799 9.8151 9.9016 10.2810 10.3792 10.9688 10.9812 11.0870 11.1766 11.4110 11.4466 11.6927 11.8777 12.4522 12.4728 14.1444 14.1709 14.4000 14.4130 14.9588 15.1961 15.4156 15.4647 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 ( 2352 PWs) bands (ev): -29.5927 -29.5927 -11.2201 -11.2195 -11.2099 -11.2091 -10.6704 -10.6669 -9.2721 -9.2688 -9.2442 -9.2431 -8.2339 -8.2326 -8.2174 -8.2169 -8.1981 -8.1976 1.7838 1.7861 8.0522 8.1987 9.5109 9.7464 10.0293 10.2326 10.9461 11.0193 11.1135 11.1441 11.2678 11.3066 11.4909 11.6109 11.8561 12.0918 13.8962 14.1193 15.2311 15.3171 15.5579 15.5773 16.0211 16.2166 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 ( 2347 PWs) bands (ev): -29.5919 -29.5918 -11.2201 -11.2198 -11.2104 -11.2095 -10.6782 -10.6730 -9.2809 -9.2755 -9.2552 -9.2542 -8.2265 -8.2251 -8.2147 -8.2137 -8.1962 -8.1950 2.0169 2.0205 7.7969 8.0282 9.0598 9.4248 9.8754 9.9535 10.9717 11.0269 11.1080 11.1629 11.2160 11.2332 11.4805 11.5329 11.8048 11.9559 14.3906 14.5879 15.1145 15.2538 15.7060 15.7285 16.1834 16.2142 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 ( 2344 PWs) bands (ev): -29.5925 -29.5925 -11.2210 -11.2202 -11.2170 -11.2169 -10.6737 -10.6706 -9.2795 -9.2760 -9.2482 -9.2478 -8.2221 -8.2216 -8.2104 -8.2100 -8.1905 -8.1903 1.9070 1.9093 7.7415 7.8526 9.3472 9.5310 10.0189 10.0573 10.9706 10.9869 11.0736 11.1140 11.1917 11.2007 11.7886 11.8742 11.9854 12.0350 14.0701 14.2414 15.2971 15.2996 15.5264 15.5407 16.1235 16.1370 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 ( 2355 PWs) bands (ev): -29.5929 -29.5928 -11.2237 -11.2236 -11.2139 -11.2132 -10.6708 -10.6675 -9.2732 -9.2710 -9.2458 -9.2450 -8.2259 -8.2247 -8.2150 -8.2145 -8.1880 -8.1880 1.8002 1.8026 7.9433 8.0780 9.4164 9.6095 9.9585 10.0090 10.9649 10.9948 11.1096 11.1904 11.1938 11.2354 11.6746 11.7755 12.1432 12.1472 14.5296 14.6873 14.7639 14.7750 15.4753 15.4872 16.2461 16.3323 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 ( 2352 PWs) bands (ev): -29.5927 -29.5927 -11.2201 -11.2195 -11.2099 -11.2091 -10.6704 -10.6669 -9.2721 -9.2688 -9.2442 -9.2431 -8.2339 -8.2326 -8.2174 -8.2169 -8.1981 -8.1976 1.7838 1.7861 8.0522 8.1987 9.5109 9.7464 10.0293 10.2326 10.9461 11.0193 11.1135 11.1441 11.2678 11.3066 11.4909 11.6109 11.8561 12.0918 13.8962 14.1193 15.2311 15.3171 15.5579 15.5773 16.0211 16.2166 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 ( 2352 PWs) bands (ev): -29.5921 -29.5921 -11.2115 -11.2110 -11.2084 -11.2084 -10.6727 -10.6698 -9.2764 -9.2724 -9.2445 -9.2438 -8.2362 -8.2362 -8.2173 -8.2169 -8.2140 -8.2139 1.8651 1.8669 8.0165 8.1346 9.5955 9.7743 10.3493 10.3546 10.8883 10.9885 11.1043 11.1207 11.2394 11.2479 11.4761 11.5032 11.7894 11.8143 13.4083 13.5443 15.5277 15.5473 15.5482 15.5656 16.2835 16.3219 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 ( 2349 PWs) bands (ev): -29.5916 -29.5916 -11.2126 -11.2123 -11.2031 -11.2026 -10.6774 -10.6729 -9.2788 -9.2728 -9.2523 -9.2511 -8.2377 -8.2366 -8.2213 -8.2196 -8.2135 -8.2131 1.9783 1.9808 8.0640 8.2753 9.2890 9.6013 10.0419 10.1632 10.9295 10.9927 11.0547 11.1235 11.1675 11.2488 11.3402 11.3769 11.7375 11.8394 13.6493 13.8490 15.4232 15.4366 15.6604 15.7765 16.1111 16.1303 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 ( 2327 PWs) bands (ev): -29.5915 -29.5914 -11.2173 -11.2172 -11.2029 -11.2024 -10.6798 -10.6740 -9.2777 -9.2702 -9.2601 -9.2594 -8.2359 -8.2351 -8.2168 -8.2165 -8.2056 -8.2040 2.0451 2.0484 8.0474 8.5405 8.7107 9.3534 9.8596 9.9143 10.9460 11.0082 11.0933 11.1858 11.1925 11.2647 11.2812 11.3244 11.7585 11.8659 14.2563 14.3941 15.0667 15.2633 15.7494 15.7888 16.0611 16.0835 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 ( 2347 PWs) bands (ev): -29.5919 -29.5918 -11.2201 -11.2198 -11.2104 -11.2095 -10.6782 -10.6730 -9.2809 -9.2755 -9.2552 -9.2542 -8.2265 -8.2251 -8.2147 -8.2137 -8.1962 -8.1950 2.0169 2.0205 7.7969 8.0282 9.0598 9.4248 9.8754 9.9535 10.9717 11.0269 11.1080 11.1629 11.2160 11.2332 11.4805 11.5329 11.8048 11.9559 14.3906 14.5879 15.1145 15.2538 15.7060 15.7285 16.1834 16.2142 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 ( 2345 PWs) bands (ev): -29.5921 -29.5921 -11.2234 -11.2233 -11.2185 -11.2178 -10.6781 -10.6743 -9.2860 -9.2824 -9.2531 -9.2528 -8.2192 -8.2185 -8.2060 -8.2055 -8.1825 -8.1824 2.0542 2.0574 7.4767 7.5954 9.2212 9.4344 9.8694 9.8825 10.9652 10.9898 11.1033 11.1266 11.1499 11.1737 11.7643 11.8404 12.0165 12.0275 14.5702 14.7713 15.3154 15.3286 15.4575 15.4699 15.9425 15.9766 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 ( 2347 PWs) bands (ev): -29.5919 -29.5918 -11.2201 -11.2198 -11.2104 -11.2095 -10.6782 -10.6730 -9.2809 -9.2755 -9.2552 -9.2542 -8.2265 -8.2251 -8.2147 -8.2137 -8.1962 -8.1950 2.0169 2.0205 7.7969 8.0282 9.0598 9.4248 9.8754 9.9535 10.9717 11.0269 11.1080 11.1629 11.2160 11.2332 11.4805 11.5329 11.8048 11.9559 14.3906 14.5879 15.1145 15.2538 15.7060 15.7285 16.1834 16.2142 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 ( 2349 PWs) bands (ev): -29.5916 -29.5916 -11.2126 -11.2123 -11.2031 -11.2026 -10.6774 -10.6729 -9.2788 -9.2728 -9.2523 -9.2511 -8.2377 -8.2366 -8.2213 -8.2196 -8.2135 -8.2131 1.9783 1.9808 8.0640 8.2753 9.2890 9.6013 10.0419 10.1632 10.9295 10.9927 11.0547 11.1235 11.1675 11.2488 11.3402 11.3769 11.7375 11.8394 13.6493 13.8490 15.4232 15.4366 15.6604 15.7765 16.1111 16.1303 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 ( 2340 PWs) bands (ev): -29.5915 -29.5914 -11.2080 -11.2079 -11.2010 -11.2006 -10.6768 -10.6733 -9.2794 -9.2742 -9.2486 -9.2480 -8.2370 -8.2361 -8.2343 -8.2340 -8.2159 -8.2155 1.9634 1.9652 8.1181 8.2900 9.4346 9.6989 10.3254 10.3410 10.8977 10.9569 11.0093 11.0497 11.2288 11.2888 11.3416 11.3542 11.7258 11.7354 13.2928 13.4202 15.6662 15.6678 15.7111 15.7302 16.0706 16.1040 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 ( 2339 PWs) bands (ev): -29.5916 -29.5916 -11.2164 -11.2163 -11.2085 -11.2077 -10.6790 -10.6737 -9.2811 -9.2743 -9.2560 -9.2554 -8.2263 -8.2255 -8.2174 -8.2159 -8.2048 -8.2046 2.0342 2.0377 7.8834 8.1899 8.9031 9.3476 10.0117 10.0337 10.9725 11.0266 11.1423 11.1896 11.2242 11.2307 11.4114 11.4597 11.7972 11.8004 13.9038 14.0723 15.6397 15.6721 15.7084 15.7495 16.3779 16.4358 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 ( 2347 PWs) bands (ev): -29.5919 -29.5918 -11.2201 -11.2198 -11.2104 -11.2095 -10.6782 -10.6730 -9.2809 -9.2755 -9.2552 -9.2542 -8.2265 -8.2251 -8.2147 -8.2137 -8.1962 -8.1950 2.0169 2.0205 7.7969 8.0282 9.0598 9.4248 9.8754 9.9535 10.9717 11.0269 11.1080 11.1629 11.2160 11.2332 11.4805 11.5329 11.8048 11.9559 14.3906 14.5879 15.1145 15.2538 15.7060 15.7285 16.1834 16.2142 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 ( 2333 PWs) bands (ev): -29.5920 -29.5919 -11.2230 -11.2230 -11.2099 -11.2088 -10.6780 -10.6723 -9.2795 -9.2751 -9.2559 -9.2545 -8.2280 -8.2268 -8.2150 -8.2142 -8.1887 -8.1883 2.0075 2.0116 7.8024 8.0882 8.9525 9.4105 9.8076 9.8487 10.9760 11.0411 11.1525 11.2060 11.2618 11.2641 11.4224 11.5372 11.8957 11.9091 14.8048 15.0237 15.1604 15.1643 15.4706 15.5746 16.0567 16.1464 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 ( 2327 PWs) bands (ev): -29.5915 -29.5914 -11.2173 -11.2172 -11.2029 -11.2024 -10.6798 -10.6740 -9.2777 -9.2702 -9.2601 -9.2594 -8.2359 -8.2351 -8.2168 -8.2165 -8.2056 -8.2040 2.0451 2.0484 8.0474 8.5405 8.7107 9.3534 9.8596 9.9143 10.9460 11.0082 11.0933 11.1858 11.1925 11.2647 11.2812 11.3244 11.7585 11.8659 14.2563 14.3941 15.0667 15.2633 15.7494 15.7888 16.0611 16.0835 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 13.0194 ev ! total energy = -339.00203760 Ry Harris-Foulkes estimate = -339.00203760 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -85.95538091 Ry hartree contribution = 72.02471033 Ry xc contribution = -92.18161983 Ry ewald contribution = -232.88974681 Ry smearing contrib. (-TS) = -0.00000037 Ry convergence has been achieved in 12 iterations Writing output data file YNiBi.save init_run : 5.38s CPU 2.85s WALL ( 1 calls) electrons : 146.85s CPU 76.44s WALL ( 1 calls) Called by init_run: wfcinit : 4.15s CPU 2.18s WALL ( 1 calls) potinit : 0.12s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 118.63s CPU 61.73s WALL ( 12 calls) sum_band : 24.16s CPU 12.55s WALL ( 12 calls) v_of_rho : 0.18s CPU 0.09s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.16s CPU 0.08s WALL ( 13 calls) newd : 3.61s CPU 1.89s WALL ( 13 calls) mix_rho : 0.15s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.13s WALL ( 1100 calls) cegterg : 116.30s CPU 60.51s WALL ( 528 calls) Called by sum_band: sum_band:bec : 5.46s CPU 2.76s WALL ( 528 calls) addusdens : 1.95s CPU 1.02s WALL ( 12 calls) Called by *egterg: h_psi : 78.66s CPU 41.22s WALL ( 2205 calls) s_psi : 3.00s CPU 1.63s WALL ( 2205 calls) g_psi : 0.08s CPU 0.04s WALL ( 1633 calls) cdiaghg : 31.66s CPU 16.24s WALL ( 2161 calls) cegterg:over : 2.35s CPU 1.19s WALL ( 1633 calls) cegterg:upda : 1.85s CPU 0.98s WALL ( 1633 calls) cegterg:last : 0.63s CPU 0.30s WALL ( 530 calls) cdiaghg:chol : 1.75s CPU 0.89s WALL ( 2161 calls) cdiaghg:inve : 0.78s CPU 0.42s WALL ( 2161 calls) cdiaghg:para : 1.56s CPU 0.88s WALL ( 4322 calls) Called by h_psi: h_psi:vloc : 71.65s CPU 37.63s WALL ( 2205 calls) h_psi:vnl : 6.89s CPU 3.55s WALL ( 2205 calls) add_vuspsi : 4.40s CPU 2.24s WALL ( 2205 calls) General routines calbec : 3.24s CPU 1.72s WALL ( 2733 calls) fft : 0.63s CPU 0.33s WALL ( 387 calls) ffts : 0.06s CPU 0.04s WALL ( 100 calls) fftw : 81.94s CPU 43.07s WALL ( 303012 calls) interpolate : 0.14s CPU 0.08s WALL ( 100 calls) Parallel routines fft_scatter : 32.68s CPU 17.11s WALL ( 303499 calls) PWSCF : 2m36.68s CPU 1m24.56s WALL This run was terminated on: 2:35:27 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=