Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 9:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 38 11 944 944 143 Max 39 39 12 947 947 147 Sum 1393 1393 397 34015 34015 5209 bravais-lattice index = 14 lattice parameter (alat) = 7.9226 a.u. unit-cell volume = 351.6259 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.922555 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 34015 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 242, 64) NL pseudopotentials 0.25 Mb ( 121, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 946) G-vector shells 0.00 Mb ( 288) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 242, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.27 Mb ( 136, 2, 64) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 53.99831, renormalised to 54.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 35.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 11.8 secs total energy = -785.55683918 Ry Harris-Foulkes estimate = -787.04942785 Ry estimated scf accuracy < 1.82564605 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-03, avg # of iterations = 3.1 total cpu time spent up to now is 19.0 secs total energy = -784.93196169 Ry Harris-Foulkes estimate = -792.28813984 Ry estimated scf accuracy < 35.08162452 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-03, avg # of iterations = 3.1 total cpu time spent up to now is 26.4 secs total energy = -786.46359753 Ry Harris-Foulkes estimate = -786.94842418 Ry estimated scf accuracy < 1.30690202 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-03, avg # of iterations = 2.0 total cpu time spent up to now is 32.2 secs total energy = -786.45689898 Ry Harris-Foulkes estimate = -786.77684086 Ry estimated scf accuracy < 2.41003781 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-03, avg # of iterations = 1.8 total cpu time spent up to now is 37.3 secs total energy = -786.58311555 Ry Harris-Foulkes estimate = -786.88021112 Ry estimated scf accuracy < 3.20308263 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-03, avg # of iterations = 1.4 total cpu time spent up to now is 42.2 secs total energy = -786.71809252 Ry Harris-Foulkes estimate = -786.71923477 Ry estimated scf accuracy < 0.04673588 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-05, avg # of iterations = 2.8 total cpu time spent up to now is 47.8 secs total energy = -786.70975691 Ry Harris-Foulkes estimate = -786.72117261 Ry estimated scf accuracy < 0.08963330 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-05, avg # of iterations = 1.8 total cpu time spent up to now is 52.9 secs total energy = -786.72121629 Ry Harris-Foulkes estimate = -786.72477027 Ry estimated scf accuracy < 0.19514993 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-05, avg # of iterations = 1.0 total cpu time spent up to now is 57.6 secs total energy = -786.71601262 Ry Harris-Foulkes estimate = -786.72178629 Ry estimated scf accuracy < 0.09468366 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-05, avg # of iterations = 1.0 total cpu time spent up to now is 62.4 secs total energy = -786.71893308 Ry Harris-Foulkes estimate = -786.71907782 Ry estimated scf accuracy < 0.00163352 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 1.9 total cpu time spent up to now is 67.5 secs total energy = -786.71903936 Ry Harris-Foulkes estimate = -786.71909487 Ry estimated scf accuracy < 0.00104682 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 1.1 total cpu time spent up to now is 72.4 secs total energy = -786.71907147 Ry Harris-Foulkes estimate = -786.71907121 Ry estimated scf accuracy < 0.00002051 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-08, avg # of iterations = 3.2 total cpu time spent up to now is 78.3 secs total energy = -786.71906916 Ry Harris-Foulkes estimate = -786.71907329 Ry estimated scf accuracy < 0.00006421 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-08, avg # of iterations = 1.0 total cpu time spent up to now is 83.1 secs total energy = -786.71907124 Ry Harris-Foulkes estimate = -786.71907165 Ry estimated scf accuracy < 0.00000791 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 1.0 total cpu time spent up to now is 87.8 secs total energy = -786.71907088 Ry Harris-Foulkes estimate = -786.71907135 Ry estimated scf accuracy < 0.00000188 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-09, avg # of iterations = 2.2 total cpu time spent up to now is 93.2 secs total energy = -786.71907167 Ry Harris-Foulkes estimate = -786.71907211 Ry estimated scf accuracy < 0.00003831 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-09, avg # of iterations = 1.0 total cpu time spent up to now is 97.9 secs total energy = -786.71907090 Ry Harris-Foulkes estimate = -786.71907173 Ry estimated scf accuracy < 0.00002437 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-09, avg # of iterations = 1.1 total cpu time spent up to now is 102.7 secs total energy = -786.71907105 Ry Harris-Foulkes estimate = -786.71907123 Ry estimated scf accuracy < 0.00000181 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-09, avg # of iterations = 1.3 total cpu time spent up to now is 107.5 secs total energy = -786.71907114 Ry Harris-Foulkes estimate = -786.71907114 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-11, avg # of iterations = 2.9 total cpu time spent up to now is 113.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -74.5961 -74.5961 -74.5928 -74.5928 -61.5801 -61.5801 -40.3129 -40.3129 -40.2909 -40.2909 -38.5842 -38.5842 -38.5842 -38.5842 -38.5593 -38.5593 -38.5593 -38.5593 -31.3611 -31.3611 -30.1586 -30.1586 -30.1586 -30.1586 4.3186 4.3186 12.5458 12.5458 12.8232 12.8232 12.8232 12.8232 13.7037 13.7037 13.7037 13.7037 14.9990 14.9990 14.9990 14.9990 15.0304 15.0304 16.3875 16.3875 16.3875 16.3875 16.4774 16.4774 16.7788 16.7788 16.7788 16.7788 17.2408 17.2408 17.2408 17.2408 18.9227 18.9227 19.5597 19.5597 20.0811 20.0811 20.0811 20.0811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4264 PWs) bands (ev): -74.5957 -74.5957 -74.5922 -74.5922 -61.5781 -61.5781 -40.3118 -40.3118 -40.2919 -40.2919 -38.5832 -38.5832 -38.5830 -38.5830 -38.5606 -38.5606 -38.5604 -38.5604 -31.3610 -31.3610 -30.1588 -30.1588 -30.1585 -30.1585 4.5475 4.5475 12.2113 12.2113 12.6100 12.6100 12.7419 12.7419 13.9085 13.9085 13.9120 13.9120 14.8826 14.8826 14.9518 14.9518 14.9690 14.9690 16.0161 16.0161 16.1895 16.1895 16.2185 16.2185 16.8739 16.8739 16.8922 16.8922 17.1992 17.1992 17.2057 17.2057 18.7297 18.7297 19.7576 19.7576 20.0950 20.0950 20.3161 20.3161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4251 PWs) bands (ev): -74.5953 -74.5953 -74.5921 -74.5921 -61.5771 -61.5771 -40.3090 -40.3090 -40.2951 -40.2951 -38.5805 -38.5805 -38.5796 -38.5796 -38.5642 -38.5642 -38.5640 -38.5640 -31.3610 -31.3610 -30.1593 -30.1593 -30.1583 -30.1583 5.1695 5.1695 11.0493 11.0493 12.4639 12.4639 12.6356 12.6356 14.3103 14.3103 14.3108 14.3108 14.5371 14.5371 14.8693 14.8693 14.8893 14.8893 15.6962 15.6962 15.8603 15.8603 15.8611 15.8611 16.9047 16.9047 16.9247 16.9247 17.1663 17.1663 17.1703 17.1703 18.2976 18.2976 19.5687 19.5687 19.9000 19.9000 20.1231 20.1231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4257 PWs) bands (ev): -74.5942 -74.5942 -74.5935 -74.5935 -61.5779 -61.5779 -40.3049 -40.3049 -40.2997 -40.2997 -38.5759 -38.5759 -38.5749 -38.5749 -38.5696 -38.5696 -38.5692 -38.5692 -31.3610 -31.3610 -30.1598 -30.1598 -30.1581 -30.1581 5.8798 5.8798 9.8753 9.8753 12.4032 12.4032 12.5883 12.5883 14.4877 14.4877 14.5838 14.5838 14.5845 14.5845 14.8635 14.8635 14.9282 14.9282 15.4818 15.4818 15.6102 15.6102 15.6148 15.6148 16.8552 16.8552 16.8708 16.8708 17.1577 17.1577 17.1758 17.1758 17.4451 17.4451 19.5273 19.5273 19.9905 19.9905 20.1883 20.1883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4264 PWs) bands (ev): -74.5957 -74.5957 -74.5922 -74.5922 -61.5781 -61.5781 -40.3118 -40.3118 -40.2919 -40.2919 -38.5832 -38.5832 -38.5830 -38.5830 -38.5606 -38.5606 -38.5604 -38.5604 -31.3610 -31.3610 -30.1588 -30.1588 -30.1585 -30.1585 4.5475 4.5475 12.2113 12.2113 12.6100 12.6100 12.7419 12.7419 13.9085 13.9085 13.9120 13.9120 14.8826 14.8826 14.9518 14.9518 14.9690 14.9690 16.0161 16.0161 16.1895 16.1895 16.2185 16.2185 16.8739 16.8739 16.8922 16.8922 17.1992 17.1992 17.2057 17.2057 18.7297 18.7297 19.7576 19.7576 20.0950 20.0950 20.3161 20.3161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4256 PWs) bands (ev): -74.5959 -74.5959 -74.5916 -74.5916 -61.5773 -61.5773 -40.3114 -40.3114 -40.2923 -40.2923 -38.5851 -38.5851 -38.5805 -38.5805 -38.5631 -38.5631 -38.5585 -38.5585 -31.3610 -31.3610 -30.1588 -30.1588 -30.1586 -30.1586 4.6220 4.6220 11.9507 11.9507 12.7303 12.7303 12.9063 12.9063 13.8426 13.8426 13.9526 13.9526 14.6813 14.6813 15.0239 15.0239 15.0435 15.0435 16.0256 16.0256 16.0797 16.0797 16.1542 16.1542 16.7726 16.7726 16.9693 16.9693 17.1060 17.1060 17.2442 17.2442 18.4580 18.4580 19.5834 19.5834 19.7811 19.7811 20.8416 20.8416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.1478 0.1478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4245 PWs) bands (ev): -74.5953 -74.5953 -74.5917 -74.5917 -61.5763 -61.5763 -40.3096 -40.3096 -40.2944 -40.2944 -38.5849 -38.5849 -38.5765 -38.5765 -38.5675 -38.5675 -38.5591 -38.5591 -31.3610 -31.3610 -30.1592 -30.1592 -30.1584 -30.1584 5.1085 5.1085 11.2558 11.2558 12.5465 12.5465 12.8269 12.8269 14.1353 14.1353 14.1870 14.1870 14.3781 14.3781 14.9334 14.9334 15.0173 15.0173 15.6762 15.6762 15.7727 15.7727 16.0444 16.0444 16.7909 16.7909 16.9891 16.9891 17.0403 17.0403 17.1939 17.1939 18.3788 18.3788 18.7420 18.7420 19.2718 19.2718 20.8041 20.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9558 0.9558 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4250 PWs) bands (ev): -74.5949 -74.5949 -74.5925 -74.5925 -61.5772 -61.5772 -40.3062 -40.3062 -40.2984 -40.2984 -38.5821 -38.5821 -38.5731 -38.5731 -38.5716 -38.5716 -38.5626 -38.5626 -31.3610 -31.3610 -30.1596 -30.1596 -30.1583 -30.1583 5.8063 5.8063 10.3090 10.3090 12.1854 12.1854 12.6884 12.6884 14.2092 14.2092 14.4494 14.4494 14.5606 14.5606 14.9020 14.9020 15.0607 15.0607 15.4345 15.4345 15.5258 15.5258 15.8760 15.8760 16.8129 16.8129 16.9490 16.9490 17.0115 17.0115 17.1206 17.1206 17.6183 17.6183 18.5309 18.5309 18.9864 18.9864 20.4102 20.4102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9945 0.9945 0.0560 0.0560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4261 PWs) bands (ev): -74.5940 -74.5940 -74.5939 -74.5939 -61.5785 -61.5785 -40.3032 -40.3032 -40.3017 -40.3017 -38.5787 -38.5787 -38.5768 -38.5768 -38.5681 -38.5681 -38.5664 -38.5664 -31.3610 -31.3610 -30.1598 -30.1598 -30.1583 -30.1583 6.1021 6.1021 9.9149 9.9149 12.0964 12.0964 12.5631 12.5631 14.2056 14.2056 14.5737 14.5737 14.6542 14.6542 14.9835 14.9835 15.1109 15.1109 15.4033 15.4033 15.5077 15.5077 15.6284 15.6284 16.8320 16.8320 16.8856 16.8856 17.0124 17.0124 17.1547 17.1547 17.3191 17.3191 18.5995 18.5995 19.0271 19.0271 20.1400 20.1400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9941 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4251 PWs) bands (ev): -74.5951 -74.5951 -74.5923 -74.5923 -61.5773 -61.5773 -40.3073 -40.3073 -40.2972 -40.2972 -38.5823 -38.5823 -38.5739 -38.5739 -38.5707 -38.5707 -38.5623 -38.5623 -31.3610 -31.3610 -30.1595 -30.1595 -30.1584 -30.1584 5.5752 5.5752 10.6653 10.6653 12.2757 12.2757 12.5123 12.5123 14.1438 14.1438 14.5461 14.5461 14.6051 14.6051 14.7247 14.7247 15.1117 15.1117 15.3951 15.3951 15.7400 15.7400 15.7980 15.7980 16.8095 16.8095 16.9798 16.9798 17.0274 17.0274 17.2348 17.2348 17.9478 17.9478 18.7604 18.7604 19.4002 19.4002 20.0371 20.0371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9824 0.9824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4255 PWs) bands (ev): -74.5956 -74.5956 -74.5918 -74.5918 -61.5772 -61.5772 -40.3103 -40.3103 -40.2936 -40.2936 -38.5837 -38.5837 -38.5792 -38.5792 -38.5648 -38.5648 -38.5601 -38.5601 -31.3610 -31.3610 -30.1590 -30.1590 -30.1585 -30.1585 4.9069 4.9069 11.6151 11.6151 12.4733 12.4733 12.7410 12.7410 13.9731 13.9731 14.2413 14.2413 14.6000 14.6000 14.8121 14.8121 15.0519 15.0519 15.7480 15.7480 15.9151 15.9151 16.0411 16.0411 16.7958 16.7958 17.0927 17.0927 17.1147 17.1147 17.1635 17.1635 18.7018 18.7018 19.1968 19.1968 19.7856 19.7856 20.3576 20.3576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3147 0.3147 0.0837 0.0837 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4251 PWs) bands (ev): -74.5953 -74.5953 -74.5921 -74.5921 -61.5771 -61.5771 -40.3090 -40.3090 -40.2951 -40.2951 -38.5805 -38.5805 -38.5796 -38.5796 -38.5642 -38.5642 -38.5640 -38.5640 -31.3610 -31.3610 -30.1593 -30.1593 -30.1583 -30.1583 5.1695 5.1695 11.0493 11.0493 12.4639 12.4639 12.6356 12.6356 14.3103 14.3103 14.3108 14.3108 14.5371 14.5371 14.8693 14.8693 14.8893 14.8893 15.6962 15.6962 15.8603 15.8603 15.8611 15.8611 16.9047 16.9047 16.9247 16.9247 17.1663 17.1663 17.1703 17.1703 18.2976 18.2976 19.5687 19.5687 19.9000 19.9000 20.1231 20.1231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4245 PWs) bands (ev): -74.5953 -74.5953 -74.5917 -74.5917 -61.5763 -61.5763 -40.3096 -40.3096 -40.2944 -40.2944 -38.5849 -38.5849 -38.5765 -38.5765 -38.5675 -38.5675 -38.5591 -38.5591 -31.3610 -31.3610 -30.1592 -30.1592 -30.1584 -30.1584 5.1085 5.1085 11.2558 11.2558 12.5465 12.5465 12.8269 12.8269 14.1353 14.1353 14.1870 14.1870 14.3781 14.3781 14.9334 14.9334 15.0173 15.0173 15.6762 15.6762 15.7727 15.7727 16.0444 16.0444 16.7909 16.7909 16.9891 16.9891 17.0403 17.0403 17.1939 17.1939 18.3788 18.3788 18.7420 18.7420 19.2718 19.2718 20.8041 20.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9558 0.9558 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4236 PWs) bands (ev): -74.5949 -74.5949 -74.5916 -74.5916 -61.5754 -61.5754 -40.3090 -40.3090 -40.2952 -40.2952 -38.5876 -38.5876 -38.5725 -38.5725 -38.5718 -38.5718 -38.5566 -38.5566 -31.3610 -31.3610 -30.1594 -30.1594 -30.1584 -30.1584 5.4205 5.4205 10.8620 10.8620 12.8865 12.8865 13.1145 13.1145 13.9084 13.9084 14.0066 14.0066 14.2204 14.2204 14.9967 14.9967 15.0084 15.0084 15.5824 15.5824 15.6438 15.6438 16.0769 16.0769 16.7377 16.7377 16.7567 16.7567 16.9800 16.9800 17.1842 17.1842 17.5917 17.5917 18.4892 18.4892 18.5423 18.5423 20.2653 20.2653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4244 PWs) bands (ev): -74.5949 -74.5949 -74.5922 -74.5922 -61.5766 -61.5766 -40.3072 -40.3072 -40.2976 -40.2976 -38.5874 -38.5874 -38.5763 -38.5763 -38.5685 -38.5685 -38.5574 -38.5574 -31.3611 -31.3611 -30.1597 -30.1597 -30.1585 -30.1585 5.9628 5.9628 10.4686 10.4686 12.3350 12.3350 12.9928 12.9928 13.7791 13.7791 14.1765 14.1765 14.4621 14.4621 14.9178 14.9178 15.0274 15.0274 15.4629 15.4629 15.5253 15.5253 16.0790 16.0790 16.6269 16.6269 16.7920 16.7920 16.9263 16.9263 17.1211 17.1211 17.3625 17.3625 17.7538 17.7538 18.0263 18.0263 20.3163 20.3163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0538 0.0538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4249 PWs) bands (ev): -74.5942 -74.5942 -74.5932 -74.5932 -61.5774 -61.5774 -40.3041 -40.3041 -40.3010 -40.3010 -38.5838 -38.5838 -38.5801 -38.5801 -38.5649 -38.5649 -38.5614 -38.5614 -31.3611 -31.3611 -30.1597 -30.1597 -30.1586 -30.1586 6.3323 6.3323 10.4271 10.4271 11.4245 11.4245 12.7907 12.7907 13.7274 13.7274 14.5399 14.5399 14.6611 14.6611 15.0010 15.0010 15.2131 15.2131 15.3117 15.3117 15.4688 15.4688 15.8133 15.8133 16.7427 16.7427 16.7743 16.7743 17.0265 17.0265 17.1172 17.1172 17.2335 17.2335 17.5776 17.5776 17.8254 17.8254 20.3676 20.3676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9835 0.9835 0.0708 0.0708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4251 PWs) bands (ev): -74.5941 -74.5941 -74.5934 -74.5934 -61.5775 -61.5775 -40.3046 -40.3046 -40.3003 -40.3003 -38.5825 -38.5825 -38.5776 -38.5776 -38.5674 -38.5674 -38.5624 -38.5624 -31.3611 -31.3611 -30.1596 -30.1596 -30.1586 -30.1586 6.1139 6.1139 10.5960 10.5960 11.4291 11.4291 12.5797 12.5797 13.9043 13.9043 14.5663 14.5663 14.8867 14.8867 14.9711 14.9711 15.0234 15.0234 15.3877 15.3877 15.5185 15.5185 15.6677 15.6677 16.8016 16.8016 16.8791 16.8791 16.9372 16.9372 17.3272 17.3272 17.5654 17.5654 17.7684 17.7684 18.3451 18.3451 20.2519 20.2519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4251 PWs) bands (ev): -74.5951 -74.5951 -74.5923 -74.5923 -61.5773 -61.5773 -40.3073 -40.3073 -40.2972 -40.2972 -38.5823 -38.5823 -38.5739 -38.5739 -38.5707 -38.5707 -38.5623 -38.5623 -31.3610 -31.3610 -30.1595 -30.1595 -30.1584 -30.1584 5.5752 5.5752 10.6653 10.6653 12.2757 12.2757 12.5123 12.5123 14.1438 14.1438 14.5461 14.5461 14.6051 14.6051 14.7247 14.7247 15.1117 15.1117 15.3951 15.3951 15.7400 15.7400 15.7980 15.7980 16.8095 16.8095 16.9798 16.9798 17.0274 17.0274 17.2348 17.2348 17.9478 17.9478 18.7604 18.7604 19.4002 19.4002 20.0371 20.0371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9824 0.9824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4257 PWs) bands (ev): -74.5942 -74.5942 -74.5935 -74.5935 -61.5779 -61.5779 -40.3049 -40.3049 -40.2997 -40.2997 -38.5759 -38.5759 -38.5749 -38.5749 -38.5696 -38.5696 -38.5692 -38.5692 -31.3610 -31.3610 -30.1598 -30.1598 -30.1581 -30.1581 5.8798 5.8798 9.8753 9.8753 12.4032 12.4032 12.5883 12.5883 14.4877 14.4877 14.5838 14.5838 14.5845 14.5845 14.8635 14.8635 14.9282 14.9282 15.4818 15.4818 15.6102 15.6102 15.6148 15.6148 16.8552 16.8552 16.8708 16.8708 17.1577 17.1577 17.1758 17.1758 17.4451 17.4451 19.5273 19.5273 19.9905 19.9905 20.1883 20.1883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 4250 PWs) bands (ev): -74.5949 -74.5949 -74.5925 -74.5925 -61.5772 -61.5772 -40.3062 -40.3062 -40.2984 -40.2984 -38.5821 -38.5821 -38.5731 -38.5731 -38.5716 -38.5716 -38.5626 -38.5626 -31.3610 -31.3610 -30.1596 -30.1596 -30.1583 -30.1583 5.8063 5.8063 10.3090 10.3090 12.1854 12.1854 12.6884 12.6884 14.2092 14.2092 14.4494 14.4494 14.5606 14.5606 14.9020 14.9020 15.0607 15.0607 15.4345 15.4345 15.5258 15.5258 15.8760 15.8760 16.8129 16.8129 16.9490 16.9490 17.0115 17.0115 17.1206 17.1206 17.6183 17.6183 18.5309 18.5309 18.9864 18.9864 20.4102 20.4102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9945 0.9945 0.0560 0.0560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4244 PWs) bands (ev): -74.5949 -74.5949 -74.5922 -74.5922 -61.5766 -61.5766 -40.3072 -40.3072 -40.2976 -40.2976 -38.5874 -38.5874 -38.5763 -38.5763 -38.5685 -38.5685 -38.5574 -38.5574 -31.3611 -31.3611 -30.1597 -30.1597 -30.1585 -30.1585 5.9628 5.9628 10.4686 10.4686 12.3350 12.3350 12.9928 12.9928 13.7791 13.7791 14.1765 14.1765 14.4621 14.4621 14.9178 14.9178 15.0274 15.0274 15.4629 15.4629 15.5253 15.5253 16.0790 16.0790 16.6269 16.6269 16.7920 16.7920 16.9263 16.9263 17.1211 17.1211 17.3625 17.3625 17.7538 17.7538 18.0263 18.0263 20.3163 20.3163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0538 0.0538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4248 PWs) bands (ev): -74.5946 -74.5946 -74.5928 -74.5928 -61.5773 -61.5773 -40.3074 -40.3074 -40.2978 -40.2978 -38.5898 -38.5898 -38.5787 -38.5787 -38.5664 -38.5664 -38.5551 -38.5551 -31.3612 -31.3612 -30.1600 -30.1600 -30.1584 -30.1584 6.2565 6.2565 10.2049 10.2049 13.0378 13.0378 13.3164 13.3164 13.3544 13.3544 13.4352 13.4352 14.6518 14.6518 14.8295 14.8295 14.8471 14.8471 15.5697 15.5697 15.6341 15.6341 16.1575 16.1575 16.2981 16.2981 16.7449 16.7449 16.8702 16.8702 17.0405 17.0405 17.1387 17.1387 17.5136 17.5136 17.5232 17.5232 19.9232 19.9232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9553 0.9553 0.0155 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4240 PWs) bands (ev): -74.5941 -74.5941 -74.5929 -74.5929 -61.5766 -61.5766 -40.3063 -40.3063 -40.2990 -40.2990 -38.5885 -38.5885 -38.5800 -38.5800 -38.5650 -38.5650 -38.5566 -38.5566 -31.3611 -31.3611 -30.1600 -30.1600 -30.1585 -30.1585 6.4265 6.4265 10.2736 10.2736 12.0779 12.0779 13.0792 13.0792 13.3760 13.3760 14.1462 14.1462 14.6207 14.6207 14.8752 14.8752 14.9822 14.9822 15.5163 15.5163 15.5709 15.5709 16.0586 16.0586 16.4287 16.4287 16.8301 16.8301 16.8817 16.8817 17.0279 17.0279 17.1266 17.1266 17.3543 17.3543 17.3697 17.3697 20.1916 20.1916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9818 0.9818 0.0367 0.0367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4249 PWs) bands (ev): -74.5942 -74.5942 -74.5932 -74.5932 -61.5774 -61.5774 -40.3041 -40.3041 -40.3010 -40.3010 -38.5838 -38.5838 -38.5801 -38.5801 -38.5649 -38.5649 -38.5614 -38.5614 -31.3611 -31.3611 -30.1597 -30.1597 -30.1586 -30.1586 6.3323 6.3323 10.4271 10.4271 11.4245 11.4245 12.7907 12.7907 13.7274 13.7274 14.5399 14.5399 14.6611 14.6611 15.0010 15.0010 15.2131 15.2131 15.3117 15.3117 15.4688 15.4688 15.8133 15.8133 16.7427 16.7427 16.7743 16.7743 17.0265 17.0265 17.1172 17.1172 17.2335 17.2335 17.5776 17.5776 17.8254 17.8254 20.3676 20.3676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9835 0.9835 0.0708 0.0708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4261 PWs) bands (ev): -74.5940 -74.5940 -74.5939 -74.5939 -61.5785 -61.5785 -40.3032 -40.3032 -40.3017 -40.3017 -38.5787 -38.5787 -38.5768 -38.5768 -38.5681 -38.5681 -38.5664 -38.5664 -31.3610 -31.3610 -30.1598 -30.1598 -30.1583 -30.1583 6.1021 6.1021 9.9149 9.9149 12.0964 12.0964 12.5631 12.5631 14.2056 14.2056 14.5737 14.5737 14.6542 14.6542 14.9835 14.9835 15.1109 15.1109 15.4033 15.4033 15.5077 15.5077 15.6284 15.6284 16.8320 16.8320 16.8856 16.8856 17.0124 17.0124 17.1547 17.1547 17.3191 17.3191 18.5995 18.5995 19.0271 19.0271 20.1401 20.1401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9941 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4245 PWs) bands (ev): -74.5953 -74.5953 -74.5917 -74.5917 -61.5763 -61.5763 -40.3096 -40.3096 -40.2944 -40.2944 -38.5849 -38.5849 -38.5765 -38.5765 -38.5675 -38.5675 -38.5591 -38.5591 -31.3610 -31.3610 -30.1592 -30.1592 -30.1584 -30.1584 5.1085 5.1085 11.2558 11.2558 12.5465 12.5465 12.8269 12.8269 14.1353 14.1353 14.1870 14.1870 14.3781 14.3781 14.9334 14.9334 15.0173 15.0173 15.6762 15.6762 15.7727 15.7727 16.0444 16.0444 16.7909 16.7909 16.9891 16.9891 17.0403 17.0403 17.1939 17.1939 18.3788 18.3788 18.7420 18.7420 19.2718 19.2718 20.8041 20.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9558 0.9558 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4255 PWs) bands (ev): -74.5956 -74.5956 -74.5918 -74.5918 -61.5772 -61.5772 -40.3103 -40.3103 -40.2936 -40.2936 -38.5837 -38.5837 -38.5792 -38.5792 -38.5648 -38.5648 -38.5601 -38.5601 -31.3610 -31.3610 -30.1590 -30.1590 -30.1585 -30.1585 4.9069 4.9069 11.6151 11.6151 12.4733 12.4733 12.7410 12.7410 13.9731 13.9731 14.2413 14.2413 14.6000 14.6000 14.8121 14.8121 15.0519 15.0519 15.7480 15.7480 15.9151 15.9151 16.0411 16.0411 16.7958 16.7958 17.0927 17.0927 17.1147 17.1147 17.1635 17.1635 18.7018 18.7018 19.1968 19.1968 19.7856 19.7856 20.3576 20.3576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3147 0.3147 0.0837 0.0837 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4245 PWs) bands (ev): -74.5949 -74.5949 -74.5921 -74.5921 -61.5766 -61.5766 -40.3076 -40.3076 -40.2968 -40.2968 -38.5852 -38.5852 -38.5728 -38.5728 -38.5718 -38.5718 -38.5593 -38.5593 -31.3610 -31.3610 -30.1594 -30.1594 -30.1585 -30.1585 5.6362 5.6362 10.7688 10.7688 12.3040 12.3040 12.6293 12.6293 14.0615 14.0615 14.3427 14.3427 14.5031 14.5031 14.8116 14.8116 15.1425 15.1425 15.3989 15.3989 15.6165 15.6165 15.9724 15.9724 16.7983 16.7983 16.8310 16.8310 17.1063 17.1063 17.1298 17.1298 18.0786 18.0786 18.1609 18.1609 18.2622 18.2622 21.0556 21.0556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1452 0.1452 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4253 PWs) bands (ev): -74.5941 -74.5941 -74.5934 -74.5934 -61.5777 -61.5777 -40.3045 -40.3045 -40.3005 -40.3005 -38.5831 -38.5831 -38.5783 -38.5783 -38.5666 -38.5666 -38.5620 -38.5620 -31.3611 -31.3611 -30.1597 -30.1597 -30.1586 -30.1586 6.1850 6.1850 10.3787 10.3787 11.6802 11.6802 12.5776 12.5776 13.9355 13.9355 14.5560 14.5560 14.6550 14.6550 14.9379 14.9379 15.2509 15.2509 15.3087 15.3087 15.4443 15.4443 15.8097 15.8097 16.7877 16.7877 16.8550 16.8550 16.9996 16.9996 17.0868 17.0868 17.3947 17.3947 17.8607 17.8607 17.9753 17.9753 21.0958 21.0958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.4151 0.4151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4250 PWs) bands (ev): -74.5949 -74.5949 -74.5925 -74.5925 -61.5772 -61.5772 -40.3062 -40.3062 -40.2984 -40.2984 -38.5821 -38.5821 -38.5731 -38.5731 -38.5716 -38.5716 -38.5626 -38.5626 -31.3610 -31.3610 -30.1596 -30.1596 -30.1583 -30.1583 5.8063 5.8063 10.3090 10.3090 12.1854 12.1854 12.6884 12.6884 14.2092 14.2092 14.4494 14.4494 14.5606 14.5606 14.9020 14.9020 15.0607 15.0607 15.4345 15.4345 15.5258 15.5258 15.8760 15.8760 16.8129 16.8129 16.9490 16.9490 17.0115 17.0115 17.1206 17.1206 17.6183 17.6183 18.5309 18.5309 18.9864 18.9864 20.4102 20.4102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9945 0.9945 0.0560 0.0560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4251 PWs) bands (ev): -74.5951 -74.5951 -74.5923 -74.5923 -61.5773 -61.5773 -40.3073 -40.3073 -40.2972 -40.2972 -38.5823 -38.5823 -38.5739 -38.5739 -38.5707 -38.5707 -38.5623 -38.5623 -31.3610 -31.3610 -30.1595 -30.1595 -30.1584 -30.1584 5.5752 5.5752 10.6653 10.6653 12.2757 12.2757 12.5123 12.5123 14.1438 14.1438 14.5461 14.5461 14.6051 14.6051 14.7247 14.7247 15.1117 15.1117 15.3951 15.3951 15.7400 15.7400 15.7980 15.7980 16.8095 16.8095 16.9798 16.9798 17.0274 17.0274 17.2348 17.2348 17.9478 17.9478 18.7604 18.7604 19.4002 19.4002 20.0371 20.0371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9824 0.9824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4245 PWs) bands (ev): -74.5949 -74.5949 -74.5921 -74.5921 -61.5766 -61.5766 -40.3076 -40.3076 -40.2968 -40.2968 -38.5852 -38.5852 -38.5728 -38.5728 -38.5718 -38.5718 -38.5593 -38.5593 -31.3610 -31.3610 -30.1594 -30.1594 -30.1585 -30.1585 5.6362 5.6362 10.7688 10.7688 12.3040 12.3040 12.6293 12.6293 14.0615 14.0615 14.3427 14.3427 14.5031 14.5031 14.8116 14.8116 15.1425 15.1425 15.3989 15.3989 15.6165 15.6165 15.9724 15.9724 16.7983 16.7983 16.8310 16.8310 17.1063 17.1063 17.1298 17.1298 18.0786 18.0786 18.1609 18.1609 18.2622 18.2622 21.0556 21.0556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1452 0.1452 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4244 PWs) bands (ev): -74.5949 -74.5949 -74.5922 -74.5922 -61.5766 -61.5766 -40.3072 -40.3072 -40.2976 -40.2976 -38.5874 -38.5874 -38.5763 -38.5763 -38.5685 -38.5685 -38.5574 -38.5574 -31.3611 -31.3611 -30.1597 -30.1597 -30.1585 -30.1585 5.9628 5.9628 10.4686 10.4686 12.3350 12.3350 12.9928 12.9928 13.7791 13.7791 14.1765 14.1765 14.4621 14.4621 14.9178 14.9178 15.0274 15.0274 15.4629 15.4629 15.5253 15.5253 16.0790 16.0790 16.6269 16.6269 16.7920 16.7920 16.9263 16.9263 17.1211 17.1211 17.3625 17.3625 17.7538 17.7538 18.0263 18.0263 20.3163 20.3163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0538 0.0538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4248 PWs) bands (ev): -74.5941 -74.5941 -74.5933 -74.5933 -61.5774 -61.5774 -40.3058 -40.3058 -40.2994 -40.2994 -38.5870 -38.5870 -38.5796 -38.5796 -38.5655 -38.5655 -38.5581 -38.5581 -31.3611 -31.3611 -30.1598 -30.1598 -30.1586 -30.1586 6.3381 6.3381 10.4274 10.4274 11.9538 11.9538 12.5400 12.5400 13.7735 13.7735 14.3204 14.3204 14.5970 14.5970 14.8693 14.8693 15.1054 15.1054 15.4123 15.4123 15.5248 15.5248 15.9990 15.9990 16.5988 16.5988 16.8746 16.8746 16.8954 16.8954 17.0528 17.0528 17.1525 17.1525 17.3527 17.3527 17.5745 17.5745 20.8020 20.8020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8964 0.8964 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4241 PWs) bands (ev): -74.5936 -74.5936 -74.5934 -74.5934 -61.5766 -61.5766 -40.3033 -40.3033 -40.3018 -40.3018 -38.5838 -38.5838 -38.5819 -38.5819 -38.5630 -38.5630 -38.5614 -38.5614 -31.3611 -31.3611 -30.1597 -30.1597 -30.1587 -30.1587 6.4394 6.4394 10.8360 10.8360 11.0917 11.0917 12.4394 12.4394 13.7553 13.7553 14.5844 14.5844 14.6425 14.6425 14.9640 14.9640 15.2236 15.2236 15.3141 15.3141 15.5028 15.5028 15.8298 15.8298 16.8035 16.8035 16.8234 16.8234 16.9992 16.9992 17.0953 17.0953 17.1295 17.1295 17.2179 17.2179 17.5376 17.5376 21.3224 21.3224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.2755 0.2755 0.0298 0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4253 PWs) bands (ev): -74.5941 -74.5941 -74.5934 -74.5934 -61.5777 -61.5777 -40.3045 -40.3045 -40.3005 -40.3005 -38.5831 -38.5831 -38.5783 -38.5783 -38.5666 -38.5666 -38.5620 -38.5620 -31.3611 -31.3611 -30.1597 -30.1597 -30.1586 -30.1586 6.1850 6.1850 10.3787 10.3787 11.6802 11.6802 12.5776 12.5776 13.9355 13.9355 14.5560 14.5560 14.6550 14.6550 14.9379 14.9379 15.2509 15.2509 15.3087 15.3087 15.4443 15.4443 15.8097 15.8097 16.7877 16.7877 16.8550 16.8550 16.9996 16.9996 17.0868 17.0868 17.3947 17.3947 17.8607 17.8607 17.9753 17.9753 21.0958 21.0958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.4151 0.4151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4261 PWs) bands (ev): -74.5940 -74.5940 -74.5939 -74.5939 -61.5785 -61.5785 -40.3032 -40.3032 -40.3017 -40.3017 -38.5787 -38.5787 -38.5768 -38.5768 -38.5681 -38.5681 -38.5664 -38.5664 -31.3610 -31.3610 -30.1598 -30.1598 -30.1583 -30.1583 6.1021 6.1021 9.9149 9.9149 12.0964 12.0964 12.5631 12.5631 14.2056 14.2056 14.5737 14.5737 14.6542 14.6542 14.9835 14.9835 15.1109 15.1109 15.4033 15.4033 15.5077 15.5077 15.6284 15.6284 16.8320 16.8320 16.8856 16.8856 17.0124 17.0124 17.1547 17.1547 17.3191 17.3191 18.5995 18.5995 19.0271 19.0271 20.1401 20.1401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9941 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4253 PWs) bands (ev): -74.5941 -74.5941 -74.5934 -74.5934 -61.5777 -61.5777 -40.3045 -40.3045 -40.3005 -40.3005 -38.5831 -38.5831 -38.5783 -38.5783 -38.5666 -38.5666 -38.5620 -38.5620 -31.3611 -31.3611 -30.1597 -30.1597 -30.1586 -30.1586 6.1850 6.1850 10.3787 10.3787 11.6802 11.6802 12.5776 12.5776 13.9355 13.9355 14.5560 14.5560 14.6550 14.6550 14.9379 14.9379 15.2509 15.2509 15.3087 15.3087 15.4443 15.4443 15.8097 15.8097 16.7877 16.7877 16.8550 16.8550 16.9996 16.9996 17.0868 17.0868 17.3947 17.3947 17.8607 17.8607 17.9753 17.9753 21.0958 21.0958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.4151 0.4151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4248 PWs) bands (ev): -74.5941 -74.5941 -74.5933 -74.5933 -61.5774 -61.5774 -40.3058 -40.3058 -40.2994 -40.2994 -38.5870 -38.5870 -38.5796 -38.5796 -38.5655 -38.5655 -38.5581 -38.5581 -31.3611 -31.3611 -30.1598 -30.1598 -30.1586 -30.1586 6.3381 6.3381 10.4274 10.4274 11.9538 11.9538 12.5400 12.5400 13.7735 13.7735 14.3204 14.3204 14.5970 14.5970 14.8693 14.8693 15.1054 15.1054 15.4123 15.4123 15.5248 15.5248 15.9990 15.9990 16.5988 16.5988 16.8746 16.8746 16.8954 16.8954 17.0528 17.0528 17.1525 17.1525 17.3527 17.3527 17.5745 17.5745 20.8020 20.8020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8964 0.8964 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4240 PWs) bands (ev): -74.5941 -74.5941 -74.5929 -74.5929 -61.5766 -61.5766 -40.3063 -40.3063 -40.2990 -40.2990 -38.5885 -38.5885 -38.5800 -38.5800 -38.5650 -38.5650 -38.5566 -38.5566 -31.3611 -31.3611 -30.1600 -30.1600 -30.1585 -30.1585 6.4265 6.4265 10.2736 10.2736 12.0779 12.0779 13.0792 13.0792 13.3760 13.3760 14.1462 14.1462 14.6207 14.6207 14.8752 14.8752 14.9822 14.9822 15.5163 15.5163 15.5709 15.5709 16.0586 16.0586 16.4287 16.4287 16.8301 16.8301 16.8817 16.8817 17.0279 17.0279 17.1266 17.1266 17.3543 17.3543 17.3697 17.3697 20.1916 20.1916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9818 0.9818 0.0367 0.0367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4249 PWs) bands (ev): -74.5942 -74.5942 -74.5932 -74.5932 -61.5774 -61.5774 -40.3041 -40.3041 -40.3010 -40.3010 -38.5838 -38.5838 -38.5801 -38.5801 -38.5649 -38.5649 -38.5614 -38.5614 -31.3611 -31.3611 -30.1597 -30.1597 -30.1586 -30.1586 6.3323 6.3323 10.4271 10.4271 11.4245 11.4245 12.7907 12.7907 13.7274 13.7274 14.5399 14.5399 14.6611 14.6611 15.0010 15.0010 15.2131 15.2131 15.3117 15.3117 15.4688 15.4688 15.8133 15.8133 16.7427 16.7427 16.7743 16.7743 17.0265 17.0265 17.1172 17.1172 17.2335 17.2335 17.5776 17.5776 17.8254 17.8254 20.3676 20.3676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9835 0.9835 0.0708 0.0708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4253 PWs) bands (ev): -74.5941 -74.5941 -74.5934 -74.5934 -61.5777 -61.5777 -40.3045 -40.3045 -40.3005 -40.3005 -38.5831 -38.5831 -38.5783 -38.5783 -38.5666 -38.5666 -38.5620 -38.5620 -31.3611 -31.3611 -30.1597 -30.1597 -30.1586 -30.1586 6.1850 6.1850 10.3787 10.3787 11.6802 11.6802 12.5776 12.5776 13.9355 13.9355 14.5560 14.5560 14.6550 14.6550 14.9379 14.9379 15.2509 15.2509 15.3087 15.3087 15.4443 15.4443 15.8097 15.8097 16.7877 16.7877 16.8550 16.8550 16.9996 16.9996 17.0868 17.0868 17.3947 17.3947 17.8607 17.8607 17.9753 17.9753 21.0958 21.0958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.4151 0.4151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4251 PWs) bands (ev): -74.5941 -74.5941 -74.5934 -74.5934 -61.5775 -61.5775 -40.3046 -40.3046 -40.3003 -40.3003 -38.5825 -38.5825 -38.5776 -38.5776 -38.5674 -38.5674 -38.5624 -38.5624 -31.3611 -31.3611 -30.1596 -30.1596 -30.1586 -30.1586 6.1139 6.1139 10.5960 10.5960 11.4291 11.4291 12.5797 12.5797 13.9043 13.9043 14.5663 14.5663 14.8867 14.8867 14.9711 14.9711 15.0234 15.0234 15.3877 15.3877 15.5185 15.5185 15.6677 15.6677 16.8016 16.8016 16.8791 16.8791 16.9372 16.9372 17.3272 17.3272 17.5654 17.5654 17.7684 17.7684 18.3451 18.3451 20.2519 20.2519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4241 PWs) bands (ev): -74.5936 -74.5936 -74.5934 -74.5934 -61.5766 -61.5766 -40.3033 -40.3033 -40.3018 -40.3018 -38.5838 -38.5838 -38.5819 -38.5819 -38.5630 -38.5630 -38.5614 -38.5614 -31.3611 -31.3611 -30.1597 -30.1597 -30.1587 -30.1587 6.4394 6.4394 10.8360 10.8360 11.0917 11.0917 12.4394 12.4394 13.7553 13.7553 14.5844 14.5844 14.6425 14.6425 14.9640 14.9640 15.2236 15.2236 15.3141 15.3141 15.5028 15.5028 15.8298 15.8298 16.8035 16.8035 16.8234 16.8234 16.9992 16.9992 17.0953 17.0953 17.1295 17.1295 17.2179 17.2179 17.5376 17.5376 21.3224 21.3224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.2755 0.2755 0.0298 0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.0821 ev ! total energy = -786.71907114 Ry Harris-Foulkes estimate = -786.71907114 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -434.96215425 Ry hartree contribution = 248.57454074 Ry xc contribution = -93.35733460 Ry ewald contribution = -506.97342642 Ry smearing contrib. (-TS) = -0.00069660 Ry convergence has been achieved in 20 iterations Writing output data file MnCo2Sb.save init_run : 1.96s CPU 2.33s WALL ( 1 calls) electrons : 105.82s CPU 109.71s WALL ( 1 calls) Called by init_run: wfcinit : 1.75s CPU 1.93s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 89.38s CPU 92.72s WALL ( 20 calls) sum_band : 15.40s CPU 15.64s WALL ( 20 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 21 calls) v_h : 0.00s CPU 0.01s WALL ( 21 calls) v_xc : 0.06s CPU 0.06s WALL ( 21 calls) newd : 0.96s CPU 0.98s WALL ( 21 calls) mix_rho : 0.05s CPU 0.04s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.33s WALL ( 1804 calls) cegterg : 84.95s CPU 86.08s WALL ( 880 calls) Called by sum_band: sum_band:bec : 1.01s CPU 1.02s WALL ( 880 calls) addusdens : 0.26s CPU 0.26s WALL ( 20 calls) Called by *egterg: h_psi : 63.04s CPU 64.00s WALL ( 2602 calls) s_psi : 1.64s CPU 1.66s WALL ( 2602 calls) g_psi : 0.12s CPU 0.10s WALL ( 1678 calls) cdiaghg : 14.96s CPU 14.74s WALL ( 2558 calls) cegterg:over : 2.05s CPU 2.19s WALL ( 1678 calls) cegterg:upda : 1.52s CPU 1.63s WALL ( 1678 calls) cegterg:last : 0.72s CPU 0.86s WALL ( 880 calls) cdiaghg:chol : 0.91s CPU 0.87s WALL ( 2558 calls) cdiaghg:inve : 0.40s CPU 0.47s WALL ( 2558 calls) cdiaghg:para : 0.82s CPU 0.85s WALL ( 5116 calls) Called by h_psi: h_psi:vloc : 55.34s CPU 56.29s WALL ( 2602 calls) h_psi:vnl : 7.48s CPU 7.51s WALL ( 2602 calls) add_vuspsi : 3.94s CPU 3.87s WALL ( 2602 calls) General routines calbec : 4.77s CPU 4.88s WALL ( 3482 calls) fft : 0.08s CPU 0.08s WALL ( 395 calls) fftw : 64.32s CPU 65.33s WALL ( 620472 calls) Parallel routines fft_scatter : 20.72s CPU 21.04s WALL ( 620867 calls) PWSCF : 1m51.24s CPU 1m58.24s WALL This run was terminated on: 17:11:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=