Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:15:47 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 47 36 11 1421 933 159 Max 48 37 12 1425 958 161 Sum 1709 1303 399 51205 33973 5767 bravais-lattice index = 14 lattice parameter (alat) = 10.3142 a.u. unit-cell volume = 805.3445 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 242.0000 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)= 10.314195 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.223174 celldm(5)= -0.223174 celldm(6)= -0.553651 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.553651 0.832749 0.000000 ) a(3) = ( -0.223174 -0.416374 0.881377 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.664848 0.567294 ) b(2) = ( 0.000000 1.200842 0.567294 ) b(3) = ( 0.000000 0.000000 1.134588 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 Fe 8.00 55.84500 Fe( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2231744 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4163744 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2231744 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4163744 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 88 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2269176), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4538353), wk = 0.0111111 k( 4) = ( 0.0000000 0.2001404 0.0945490), wk = 0.0111111 k( 5) = ( 0.0000000 0.2001404 0.3214666), wk = 0.0111111 k( 6) = ( 0.0000000 0.2001404 0.5483843), wk = 0.0111111 k( 7) = ( 0.0000000 0.2001404 -0.3592863), wk = 0.0111111 k( 8) = ( 0.0000000 0.2001404 -0.1323686), wk = 0.0111111 k( 9) = ( 0.0000000 0.4002808 0.1890980), wk = 0.0111111 k( 10) = ( 0.0000000 0.4002808 0.4160157), wk = 0.0111111 k( 11) = ( 0.0000000 0.4002808 0.6429333), wk = 0.0111111 k( 12) = ( 0.0000000 0.4002808 -0.2647372), wk = 0.0111111 k( 13) = ( 0.0000000 0.4002808 -0.0378196), wk = 0.0111111 k( 14) = ( 0.0000000 -0.6004212 -0.2836470), wk = 0.0055556 k( 15) = ( 0.0000000 -0.6004212 -0.0567294), wk = 0.0111111 k( 16) = ( 0.0000000 -0.6004212 0.1701882), wk = 0.0111111 k( 17) = ( 0.1666667 0.1108080 0.0945490), wk = 0.0111111 k( 18) = ( 0.1666667 0.1108080 0.3214666), wk = 0.0111111 k( 19) = ( 0.1666667 0.1108080 0.5483843), wk = 0.0111111 k( 20) = ( 0.1666667 0.1108080 -0.3592863), wk = 0.0111111 k( 21) = ( 0.1666667 0.1108080 -0.1323686), wk = 0.0111111 k( 22) = ( 0.1666667 0.3109484 0.1890980), wk = 0.0111111 k( 23) = ( 0.1666667 0.3109484 0.4160157), wk = 0.0111111 k( 24) = ( 0.1666667 0.3109484 0.6429333), wk = 0.0111111 k( 25) = ( 0.1666667 0.3109484 -0.2647372), wk = 0.0111111 k( 26) = ( 0.1666667 0.3109484 -0.0378196), wk = 0.0111111 k( 27) = ( 0.1666667 0.5110888 0.2836470), wk = 0.0111111 k( 28) = ( 0.1666667 0.5110888 0.5105647), wk = 0.0111111 k( 29) = ( 0.1666667 0.5110888 0.7374823), wk = 0.0111111 k( 30) = ( 0.1666667 0.5110888 -0.1701882), wk = 0.0111111 k( 31) = ( 0.1666667 0.5110888 0.0567294), wk = 0.0111111 k( 32) = ( 0.1666667 -0.4896133 -0.1890980), wk = 0.0111111 k( 33) = ( 0.1666667 -0.4896133 0.0378196), wk = 0.0111111 k( 34) = ( 0.1666667 -0.4896133 0.2647372), wk = 0.0111111 k( 35) = ( 0.1666667 -0.4896133 -0.6429333), wk = 0.0111111 k( 36) = ( 0.1666667 -0.4896133 -0.4160157), wk = 0.0111111 k( 37) = ( 0.1666667 -0.2894729 -0.0945490), wk = 0.0111111 k( 38) = ( 0.1666667 -0.2894729 0.1323686), wk = 0.0111111 k( 39) = ( 0.1666667 -0.2894729 0.3592863), wk = 0.0111111 k( 40) = ( 0.1666667 -0.2894729 -0.5483843), wk = 0.0111111 k( 41) = ( 0.1666667 -0.2894729 -0.3214666), wk = 0.0111111 k( 42) = ( 0.1666667 -0.0893324 0.0000000), wk = 0.0111111 k( 43) = ( 0.1666667 -0.0893324 0.2269176), wk = 0.0222222 k( 44) = ( 0.1666667 -0.0893324 0.4538353), wk = 0.0222222 k( 45) = ( 0.3333333 0.2216159 0.1890980), wk = 0.0111111 k( 46) = ( 0.3333333 0.2216159 0.4160157), wk = 0.0111111 k( 47) = ( 0.3333333 0.2216159 0.6429333), wk = 0.0111111 k( 48) = ( 0.3333333 0.2216159 -0.2647372), wk = 0.0111111 k( 49) = ( 0.3333333 0.2216159 -0.0378196), wk = 0.0111111 k( 50) = ( 0.3333333 0.4217563 0.2836470), wk = 0.0111111 k( 51) = ( 0.3333333 0.4217563 0.5105647), wk = 0.0111111 k( 52) = ( 0.3333333 0.4217563 0.7374823), wk = 0.0111111 k( 53) = ( 0.3333333 0.4217563 -0.1701882), wk = 0.0111111 k( 54) = ( 0.3333333 0.4217563 0.0567294), wk = 0.0111111 k( 55) = ( 0.3333333 0.6218967 0.3781961), wk = 0.0111111 k( 56) = ( 0.3333333 0.6218967 0.6051137), wk = 0.0111111 k( 57) = ( 0.3333333 0.6218967 0.8320313), wk = 0.0111111 k( 58) = ( 0.3333333 0.6218967 -0.0756392), wk = 0.0111111 k( 59) = ( 0.3333333 0.6218967 0.1512784), wk = 0.0111111 k( 60) = ( 0.3333333 -0.3788053 -0.0945490), wk = 0.0111111 k( 61) = ( 0.3333333 -0.3788053 0.1323686), wk = 0.0111111 k( 62) = ( 0.3333333 -0.3788053 0.3592863), wk = 0.0111111 k( 63) = ( 0.3333333 -0.3788053 -0.5483843), wk = 0.0111111 k( 64) = ( 0.3333333 -0.3788053 -0.3214666), wk = 0.0111111 k( 65) = ( 0.3333333 -0.1786649 -0.0000000), wk = 0.0111111 k( 66) = ( 0.3333333 -0.1786649 0.2269176), wk = 0.0222222 k( 67) = ( 0.3333333 -0.1786649 0.4538353), wk = 0.0222222 k( 68) = ( 0.3333333 0.0214755 0.0945490), wk = 0.0111111 k( 69) = ( 0.3333333 0.0214755 0.3214666), wk = 0.0111111 k( 70) = ( 0.3333333 0.0214755 0.5483843), wk = 0.0111111 k( 71) = ( 0.3333333 0.0214755 -0.3592863), wk = 0.0111111 k( 72) = ( 0.3333333 0.0214755 -0.1323686), wk = 0.0111111 k( 73) = ( -0.5000000 -0.3324239 -0.2836470), wk = 0.0055556 k( 74) = ( -0.5000000 -0.3324239 -0.0567294), wk = 0.0111111 k( 75) = ( -0.5000000 -0.3324239 0.1701882), wk = 0.0111111 k( 76) = ( -0.5000000 -0.1322835 -0.1890980), wk = 0.0111111 k( 77) = ( -0.5000000 -0.1322835 0.0378196), wk = 0.0111111 k( 78) = ( -0.5000000 -0.1322835 0.2647372), wk = 0.0111111 k( 79) = ( -0.5000000 -0.1322835 -0.6429333), wk = 0.0111111 k( 80) = ( -0.5000000 -0.1322835 -0.4160157), wk = 0.0111111 k( 81) = ( -0.5000000 0.0678569 -0.0945490), wk = 0.0111111 k( 82) = ( -0.5000000 0.0678569 0.1323686), wk = 0.0111111 k( 83) = ( -0.5000000 0.0678569 0.3592863), wk = 0.0111111 k( 84) = ( -0.5000000 0.0678569 -0.5483843), wk = 0.0111111 k( 85) = ( -0.5000000 0.0678569 -0.3214666), wk = 0.0111111 k( 86) = ( -0.5000000 -0.9328451 -0.5672941), wk = 0.0055556 k( 87) = ( -0.5000000 -0.9328451 -0.3403764), wk = 0.0111111 k( 88) = ( -0.5000000 -0.9328451 -0.1134588), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0111111 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0111111 k( 7) = ( 0.0000000 0.1666667 -0.4000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.1666667 -0.2000000), wk = 0.0111111 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0111111 k( 10) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0111111 k( 11) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0111111 k( 12) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0111111 k( 13) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0111111 k( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0055556 k( 15) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 16) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0111111 k( 18) = ( 0.1666667 0.0000000 0.2000000), wk = 0.0111111 k( 19) = ( 0.1666667 0.0000000 0.4000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.0000000 -0.4000000), wk = 0.0111111 k( 21) = ( 0.1666667 0.0000000 -0.2000000), wk = 0.0111111 k( 22) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0111111 k( 24) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0111111 k( 25) = ( 0.1666667 0.1666667 -0.4000000), wk = 0.0111111 k( 26) = ( 0.1666667 0.1666667 -0.2000000), wk = 0.0111111 k( 27) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0111111 k( 28) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0111111 k( 29) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0111111 k( 30) = ( 0.1666667 0.3333333 -0.4000000), wk = 0.0111111 k( 31) = ( 0.1666667 0.3333333 -0.2000000), wk = 0.0111111 k( 32) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0111111 k( 33) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0111111 k( 34) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0111111 k( 35) = ( 0.1666667 -0.5000000 -0.4000000), wk = 0.0111111 k( 36) = ( 0.1666667 -0.5000000 -0.2000000), wk = 0.0111111 k( 37) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0111111 k( 38) = ( 0.1666667 -0.3333333 0.2000000), wk = 0.0111111 k( 39) = ( 0.1666667 -0.3333333 0.4000000), wk = 0.0111111 k( 40) = ( 0.1666667 -0.3333333 -0.4000000), wk = 0.0111111 k( 41) = ( 0.1666667 -0.3333333 -0.2000000), wk = 0.0111111 k( 42) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0111111 k( 43) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0222222 k( 44) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0222222 k( 45) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0111111 k( 46) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0111111 k( 47) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0111111 k( 48) = ( 0.3333333 0.0000000 -0.4000000), wk = 0.0111111 k( 49) = ( 0.3333333 0.0000000 -0.2000000), wk = 0.0111111 k( 50) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0111111 k( 51) = ( 0.3333333 0.1666667 0.2000000), wk = 0.0111111 k( 52) = ( 0.3333333 0.1666667 0.4000000), wk = 0.0111111 k( 53) = ( 0.3333333 0.1666667 -0.4000000), wk = 0.0111111 k( 54) = ( 0.3333333 0.1666667 -0.2000000), wk = 0.0111111 k( 55) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 56) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0111111 k( 57) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0111111 k( 58) = ( 0.3333333 0.3333333 -0.4000000), wk = 0.0111111 k( 59) = ( 0.3333333 0.3333333 -0.2000000), wk = 0.0111111 k( 60) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0111111 k( 61) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0111111 k( 62) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0111111 k( 63) = ( 0.3333333 -0.5000000 -0.4000000), wk = 0.0111111 k( 64) = ( 0.3333333 -0.5000000 -0.2000000), wk = 0.0111111 k( 65) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0111111 k( 66) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0222222 k( 67) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0222222 k( 68) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0111111 k( 69) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0111111 k( 70) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0111111 k( 71) = ( 0.3333333 -0.1666667 -0.4000000), wk = 0.0111111 k( 72) = ( 0.3333333 -0.1666667 -0.2000000), wk = 0.0111111 k( 73) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0055556 k( 74) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0111111 k( 75) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0111111 k( 76) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0111111 k( 77) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0111111 k( 78) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0111111 k( 79) = ( -0.5000000 0.1666667 -0.4000000), wk = 0.0111111 k( 80) = ( -0.5000000 0.1666667 -0.2000000), wk = 0.0111111 k( 81) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0111111 k( 82) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0111111 k( 83) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0111111 k( 84) = ( -0.5000000 0.3333333 -0.4000000), wk = 0.0111111 k( 85) = ( -0.5000000 0.3333333 -0.2000000), wk = 0.0111111 k( 86) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 87) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 88) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 51205 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 33973 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 252, 44) NL pseudopotentials 0.39 Mb ( 126, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1423) G-vector shells 0.01 Mb ( 661) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.68 Mb ( 252, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.27 Mb ( 204, 2, 44) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 35.99659, renormalised to 36.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 39.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 15.5 secs total energy = -199.28757346 Ry Harris-Foulkes estimate = -202.01203451 Ry estimated scf accuracy < 3.13916322 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-03, avg # of iterations = 6.0 total cpu time spent up to now is 31.7 secs total energy = -198.61904786 Ry Harris-Foulkes estimate = -214.84298757 Ry estimated scf accuracy < 76.63797857 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-03, avg # of iterations = 5.0 total cpu time spent up to now is 47.2 secs total energy = -201.96059000 Ry Harris-Foulkes estimate = -201.99230710 Ry estimated scf accuracy < 2.74892332 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-03, avg # of iterations = 1.0 total cpu time spent up to now is 55.6 secs total energy = -201.52650294 Ry Harris-Foulkes estimate = -201.96933998 Ry estimated scf accuracy < 2.44381613 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-03, avg # of iterations = 2.3 total cpu time spent up to now is 64.3 secs total energy = -201.77060258 Ry Harris-Foulkes estimate = -201.83464779 Ry estimated scf accuracy < 0.37567666 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.2 total cpu time spent up to now is 74.0 secs total energy = -201.82847513 Ry Harris-Foulkes estimate = -201.82222814 Ry estimated scf accuracy < 0.01615539 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-05, avg # of iterations = 5.5 total cpu time spent up to now is 88.3 secs total energy = -201.84103830 Ry Harris-Foulkes estimate = -201.84759858 Ry estimated scf accuracy < 0.35483180 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-05, avg # of iterations = 1.0 total cpu time spent up to now is 96.0 secs total energy = -201.82910820 Ry Harris-Foulkes estimate = -201.84163947 Ry estimated scf accuracy < 0.26076206 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-05, avg # of iterations = 2.0 total cpu time spent up to now is 104.5 secs total energy = -201.82280955 Ry Harris-Foulkes estimate = -201.83180365 Ry estimated scf accuracy < 0.08529660 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-05, avg # of iterations = 3.1 total cpu time spent up to now is 114.3 secs total energy = -201.82687041 Ry Harris-Foulkes estimate = -201.82712756 Ry estimated scf accuracy < 0.00075096 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 4.6 total cpu time spent up to now is 127.6 secs total energy = -201.82704935 Ry Harris-Foulkes estimate = -201.82735099 Ry estimated scf accuracy < 0.00416406 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 1.1 total cpu time spent up to now is 135.3 secs total energy = -201.82708735 Ry Harris-Foulkes estimate = -201.82713267 Ry estimated scf accuracy < 0.00073472 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 1.0 total cpu time spent up to now is 143.0 secs total energy = -201.82708731 Ry Harris-Foulkes estimate = -201.82710515 Ry estimated scf accuracy < 0.00018447 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-07, avg # of iterations = 3.2 total cpu time spent up to now is 152.2 secs total energy = -201.82710687 Ry Harris-Foulkes estimate = -201.82710682 Ry estimated scf accuracy < 0.00000191 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-09, avg # of iterations = 4.5 total cpu time spent up to now is 167.1 secs total energy = -201.82711073 Ry Harris-Foulkes estimate = -201.82711193 Ry estimated scf accuracy < 0.00002070 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-09, avg # of iterations = 1.6 total cpu time spent up to now is 175.1 secs total energy = -201.82711036 Ry Harris-Foulkes estimate = -201.82711101 Ry estimated scf accuracy < 0.00000571 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 184.7 secs total energy = -201.82711097 Ry Harris-Foulkes estimate = -201.82711089 Ry estimated scf accuracy < 0.00000038 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 2.4 total cpu time spent up to now is 194.1 secs total energy = -201.82711091 Ry Harris-Foulkes estimate = -201.82711104 Ry estimated scf accuracy < 0.00000148 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 1.0 total cpu time spent up to now is 201.7 secs total energy = -201.82711094 Ry Harris-Foulkes estimate = -201.82711095 Ry estimated scf accuracy < 0.00000018 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-10, avg # of iterations = 2.6 total cpu time spent up to now is 210.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4231 PWs) bands (ev): -3.8295 -3.8295 1.3306 1.3306 2.5511 2.5511 2.5752 2.5752 4.5718 4.5718 4.9706 4.9706 5.1190 5.1190 5.9940 5.9940 6.1069 6.1069 7.3549 7.3549 7.3728 7.3728 7.7842 7.7842 8.1287 8.1287 8.6635 8.6635 9.4535 9.4535 9.5727 9.5727 9.8936 9.8936 9.9150 9.9150 9.9356 9.9356 10.3117 10.3117 10.3259 10.3259 10.4097 10.4097 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 0.0019 0.0019 0.0007 0.0007 0.0000 0.0000 k = 0.0000 0.0000 0.2269 ( 4240 PWs) bands (ev): -3.6460 -3.6460 0.9631 0.9631 1.6043 1.6043 2.6159 2.6159 4.7622 4.7622 4.8107 4.8107 5.9412 5.9412 6.1260 6.1260 6.9617 6.9617 7.0226 7.0226 7.5698 7.5698 7.9704 7.9704 8.0529 8.0529 8.2291 8.2291 9.5531 9.5531 9.6912 9.6912 10.1241 10.1241 10.1777 10.1777 10.3143 10.3143 10.3584 10.3584 10.4719 10.4719 10.5017 10.5017 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 0.9995 0.9995 0.9729 0.9729 0.0016 0.0016 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4538 ( 4234 PWs) bands (ev): -3.2513 -3.2513 -0.1440 -0.1440 1.2578 1.2578 2.7103 2.7103 4.4251 4.4251 5.1453 5.1453 6.3242 6.3242 6.5590 6.5590 6.9377 6.9377 7.1702 7.1702 7.6600 7.6600 7.8109 7.8109 8.2773 8.2773 8.7571 8.7571 9.5577 9.5577 9.7929 9.7929 10.1676 10.1676 10.2840 10.2840 10.3643 10.3643 10.6816 10.6816 11.1126 11.1126 11.1957 11.1957 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 0.9869 0.9869 0.0143 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2001 0.0945 ( 4252 PWs) bands (ev): -3.6008 -3.6008 0.7872 0.7872 2.1615 2.1615 2.2212 2.2212 4.6343 4.6343 4.6787 4.6787 5.5059 5.5059 5.9434 5.9434 6.6509 6.6509 7.6926 7.6926 7.7382 7.7382 8.1426 8.1426 8.2639 8.2639 8.4234 8.4234 9.5675 9.5675 9.6543 9.6543 9.9561 9.9561 9.9724 9.9724 10.1233 10.1233 10.3689 10.3689 10.4660 10.4660 10.7570 10.7570 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2001 0.3215 ( 4240 PWs) bands (ev): -3.2897 -3.2897 0.4800 0.4800 0.8207 0.8207 2.2659 2.2659 4.6708 4.6708 5.3475 5.3475 5.7672 5.7672 6.3557 6.3557 7.1519 7.1519 7.6635 7.6635 7.7607 7.7607 8.1581 8.1581 8.2495 8.2495 8.6751 8.6751 9.5156 9.5156 9.7778 9.7778 10.1334 10.1334 10.1859 10.1859 10.3618 10.3618 10.4440 10.4440 10.7084 10.7084 11.0706 11.0706 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 0.9989 0.9989 0.9515 0.9515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2001 0.5484 ( 4256 PWs) bands (ev): -2.9734 -2.9734 -0.1589 -0.1589 0.4694 0.4694 2.3246 2.3246 4.8099 4.8099 5.2676 5.2676 6.3353 6.3353 6.4150 6.4150 7.3488 7.3488 7.6151 7.6151 7.8521 7.8521 8.0244 8.0244 8.2752 8.2752 8.7044 8.7044 9.4461 9.4461 10.0359 10.0359 10.0924 10.0924 10.1530 10.1530 10.2984 10.2984 10.3779 10.3779 11.3178 11.3178 11.6215 11.6215 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 0.9999 0.9999 0.9955 0.9955 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2001-0.3593 ( 4235 PWs) bands (ev): -3.2196 -3.2196 0.3699 0.3699 0.6749 0.6749 2.2806 2.2806 4.6982 4.6982 5.3293 5.3293 5.9464 5.9464 6.3880 6.3880 7.0662 7.0662 7.6810 7.6810 7.8543 7.8543 8.1658 8.1658 8.2350 8.2350 8.6973 8.6973 9.5013 9.5013 9.8002 9.8002 10.1400 10.1400 10.1891 10.1891 10.4185 10.4185 10.5563 10.5563 10.7843 10.7843 11.1201 11.1201 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 0.9983 0.9983 0.9396 0.9396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2001-0.1324 ( 4249 PWs) bands (ev): -3.5695 -3.5695 0.7558 0.7558 1.9782 1.9782 2.2018 2.2018 4.6313 4.6313 4.7889 4.7889 5.5199 5.5199 6.1064 6.1064 6.6842 6.6842 7.6544 7.6544 7.7162 7.7162 8.1510 8.1510 8.2714 8.2714 8.4780 8.4780 9.5760 9.5760 9.6622 9.6622 9.9333 9.9333 10.0069 10.0069 10.1429 10.1429 10.3669 10.3669 10.4563 10.4563 10.8439 10.8439 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4003 0.1891 ( 4222 PWs) bands (ev): -2.9257 -2.9257 -0.4866 -0.4866 1.6401 1.6401 1.7613 1.7613 4.1525 4.1525 4.3270 4.3270 6.3013 6.3013 7.0343 7.0343 7.2870 7.2870 7.5442 7.5442 8.2112 8.2112 8.5638 8.5638 8.8095 8.8095 9.0066 9.0066 9.5168 9.5168 9.6715 9.6715 9.8462 9.8462 10.0113 10.0113 10.1063 10.1063 10.6087 10.6087 10.6294 10.6294 11.8188 11.8188 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4003 0.4160 ( 4246 PWs) bands (ev): -2.5463 -2.5463 -0.7980 -0.7980 0.6751 0.6751 1.7569 1.7569 4.2231 4.2231 5.2939 5.2939 6.5763 6.5763 6.6635 6.6635 7.6016 7.6016 7.8885 7.8885 8.0543 8.0543 8.5740 8.5740 8.7139 8.7139 8.8678 8.8678 9.5512 9.5512 9.8521 9.8521 9.9572 9.9572 10.1110 10.1110 10.2442 10.2442 10.4492 10.4492 10.9634 10.9634 11.7866 11.7866 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 0.9998 0.9998 0.2138 0.2138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4003 0.6429 ( 4250 PWs) bands (ev): -2.4425 -2.4425 -0.8521 -0.8521 0.4413 0.4413 1.7653 1.7653 4.2653 4.2653 5.7281 5.7281 6.5019 6.5019 6.6851 6.6851 7.3206 7.3206 7.8755 7.8755 8.0336 8.0336 8.5550 8.5550 8.6822 8.6822 8.8796 8.8796 9.5674 9.5674 9.8391 9.8391 9.9878 9.9878 10.1407 10.1407 10.1902 10.1902 10.3236 10.3236 11.4177 11.4177 12.1375 12.1375 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 0.9982 0.9982 0.9349 0.9349 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4003-0.2647 ( 4228 PWs) bands (ev): -2.8131 -2.8131 -0.6036 -0.6036 1.3709 1.3709 1.7303 1.7303 4.1542 4.1542 4.4815 4.4815 6.4778 6.4778 7.1383 7.1383 7.4212 7.4212 7.6029 7.6029 8.1643 8.1643 8.5721 8.5721 8.7816 8.7816 8.9827 8.9827 9.5259 9.5259 9.7457 9.7457 9.8726 9.8726 10.0995 10.0995 10.1879 10.1879 10.4428 10.4428 10.7148 10.7148 11.5276 11.5276 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 0.9999 0.9999 0.9443 0.9443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4003-0.0378 ( 4234 PWs) bands (ev): -3.0475 -3.0475 -0.3218 -0.3218 1.6658 1.6658 1.9618 1.9618 4.2869 4.2869 4.7373 4.7373 5.3185 5.3185 6.7362 6.7362 6.9591 6.9591 7.9198 7.9198 8.2920 8.2920 8.5370 8.5370 8.8753 8.8753 8.9547 8.9547 9.4920 9.4920 9.6630 9.6630 9.8071 9.8071 9.8811 9.8811 10.0408 10.0408 10.5493 10.5493 11.2218 11.2218 11.5838 11.5838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6004-0.2836 ( 4238 PWs) bands (ev): -1.8491 -1.8491 -1.8455 -1.8455 1.5340 1.5340 1.5414 1.5414 3.9857 3.9857 3.9903 3.9903 7.0786 7.0786 7.0801 7.0801 7.8762 7.8762 7.8776 7.8776 8.7751 8.7751 8.7763 8.7763 8.9166 8.9166 8.9185 8.9185 9.5632 9.5632 9.5638 9.5638 10.0233 10.0233 10.0251 10.0251 10.2963 10.2963 10.2969 10.2969 10.7427 10.7427 10.7427 10.7427 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 0.0059 0.0059 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6004-0.0567 ( 4234 PWs) bands (ev): -2.0983 -2.0983 -1.5075 -1.5075 1.1720 1.1720 1.5261 1.5261 4.0602 4.0602 5.1048 5.1048 6.0718 6.0718 6.6396 6.6396 7.7065 7.7065 8.0504 8.0504 8.6897 8.6897 8.8985 8.8985 8.9494 8.9494 9.1482 9.1482 9.3980 9.3980 9.6138 9.6138 9.7839 9.7839 9.9006 9.9006 10.3217 10.3217 10.4133 10.4133 11.0401 11.0401 11.4281 11.4281 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6004 0.1702 ( 4229 PWs) bands (ev): -2.0094 -2.0094 -1.6528 -1.6528 1.3883 1.3883 1.5313 1.5313 4.0073 4.0073 4.3365 4.3365 6.6174 6.6174 7.2734 7.2734 7.5508 7.5508 7.9707 7.9707 8.7290 8.7290 8.8638 8.8638 8.9237 8.9237 8.9955 8.9955 9.5438 9.5438 9.5786 9.5786 9.8446 9.8446 10.0020 10.0020 10.3092 10.3092 10.4067 10.4067 10.7314 10.7314 11.0517 11.0517 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 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1108 0.0945 ( 4252 PWs) bands (ev): -3.6008 -3.6008 0.7872 0.7872 2.1615 2.1615 2.2212 2.2212 4.6343 4.6343 4.6787 4.6787 5.5059 5.5059 5.9434 5.9434 6.6509 6.6509 7.6926 7.6926 7.7382 7.7382 8.1426 8.1426 8.2639 8.2639 8.4234 8.4234 9.5675 9.5675 9.6543 9.6543 9.9561 9.9561 9.9724 9.9724 10.1233 10.1233 10.3689 10.3689 10.4660 10.4660 10.7570 10.7570 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1108 0.3215 ( 4240 PWs) bands (ev): -3.2897 -3.2897 0.4800 0.4800 0.8207 0.8207 2.2659 2.2659 4.6708 4.6708 5.3475 5.3475 5.7672 5.7672 6.3557 6.3557 7.1519 7.1519 7.6635 7.6635 7.7607 7.7607 8.1581 8.1581 8.2495 8.2495 8.6751 8.6751 9.5156 9.5156 9.7778 9.7778 10.1334 10.1334 10.1859 10.1859 10.3618 10.3618 10.4440 10.4440 10.7084 10.7084 11.0706 11.0706 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 0.9989 0.9989 0.9515 0.9515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1108 0.5484 ( 4256 PWs) bands (ev): -2.9734 -2.9734 -0.1589 -0.1589 0.4694 0.4694 2.3246 2.3246 4.8099 4.8099 5.2676 5.2676 6.3353 6.3353 6.4150 6.4150 7.3488 7.3488 7.6151 7.6151 7.8521 7.8521 8.0244 8.0244 8.2752 8.2752 8.7044 8.7044 9.4461 9.4461 10.0359 10.0359 10.0924 10.0924 10.1530 10.1530 10.2984 10.2984 10.3779 10.3779 11.3178 11.3178 11.6215 11.6215 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 0.9999 0.9999 0.9955 0.9955 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1108-0.3593 ( 4235 PWs) bands (ev): -3.2196 -3.2196 0.3699 0.3699 0.6749 0.6749 2.2806 2.2806 4.6982 4.6982 5.3293 5.3293 5.9464 5.9464 6.3880 6.3880 7.0662 7.0662 7.6810 7.6810 7.8543 7.8543 8.1658 8.1658 8.2350 8.2350 8.6973 8.6973 9.5013 9.5013 9.8002 9.8002 10.1401 10.1401 10.1891 10.1891 10.4185 10.4185 10.5563 10.5563 10.7843 10.7843 11.1201 11.1201 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 0.9983 0.9983 0.9396 0.9396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1108-0.1324 ( 4249 PWs) bands (ev): -3.5695 -3.5695 0.7558 0.7558 1.9782 1.9782 2.2018 2.2018 4.6313 4.6313 4.7889 4.7889 5.5199 5.5199 6.1064 6.1064 6.6842 6.6842 7.6544 7.6544 7.7162 7.7162 8.1510 8.1510 8.2714 8.2714 8.4780 8.4780 9.5760 9.5760 9.6622 9.6622 9.9333 9.9333 10.0069 10.0069 10.1429 10.1429 10.3669 10.3669 10.4563 10.4563 10.8439 10.8439 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3109 0.1891 ( 4228 PWs) bands (ev): -3.0530 -3.0530 -0.3127 -0.3127 1.6724 1.6724 1.9584 1.9584 4.2954 4.2954 4.9274 4.9274 5.0955 5.0955 6.7330 6.7330 6.9411 6.9411 7.9401 7.9401 8.2973 8.2973 8.5346 8.5346 8.8815 8.8815 8.9474 8.9474 9.4950 9.4950 9.6611 9.6611 9.8017 9.8017 9.8788 9.8788 10.0360 10.0360 10.5475 10.5475 11.3525 11.3525 11.4613 11.4613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3109 0.4160 ( 4241 PWs) bands (ev): -2.6708 -2.6708 -0.6176 -0.6176 0.5785 0.5785 1.8309 1.8309 5.1454 5.1454 5.1868 5.1868 5.5109 5.5109 7.4413 7.4413 7.5670 7.5670 7.6456 7.6456 7.8953 7.8953 8.3934 8.3934 8.7850 8.7850 8.8473 8.8473 9.4211 9.4211 9.8152 9.8152 9.9772 9.9772 10.0397 10.0397 10.3837 10.3837 10.5328 10.5328 10.7338 10.7338 11.5272 11.5272 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 = 0.1667 0.3109 0.6429 ( 4246 PWs) bands (ev): -2.5662 -2.5662 -0.6703 -0.6703 0.3381 0.3381 1.8049 1.8049 5.1871 5.1871 5.3198 5.3198 6.0092 6.0092 7.1692 7.1692 7.4661 7.4661 7.6904 7.6904 7.8480 7.8480 8.2562 8.2562 8.8189 8.8189 8.8334 8.8334 9.3973 9.3973 9.7539 9.7539 10.0323 10.0323 10.0939 10.0939 10.2405 10.2405 10.4960 10.4960 11.1262 11.1262 11.5503 11.5503 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 0.9999 0.9999 0.2620 0.2620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3109-0.2647 ( 4230 PWs) bands (ev): -2.9396 -2.9396 -0.4273 -0.4273 1.3140 1.3140 1.9147 1.9147 4.5031 4.5031 5.0294 5.0294 5.1050 5.1050 7.1224 7.1224 7.3400 7.3400 7.8124 7.8124 8.1803 8.1803 8.4996 8.4996 8.8559 8.8559 8.9131 8.9131 9.4844 9.4844 9.7783 9.7783 9.8634 9.8634 9.9636 9.9636 9.9905 9.9905 10.6343 10.6343 11.1040 11.1040 11.1946 11.1946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3109-0.0378 ( 4216 PWs) bands (ev): -3.1755 -3.1755 -0.1514 -0.1514 2.0103 2.0103 2.0134 2.0134 4.4955 4.4955 4.9790 4.9790 5.1308 5.1308 5.4836 5.4836 6.5819 6.5819 8.0838 8.0838 8.4670 8.4670 8.5809 8.5809 8.8900 8.8900 8.9298 8.9298 9.4431 9.4431 9.6435 9.6435 9.7653 9.7653 9.8129 9.8129 10.0620 10.0620 10.4892 10.4892 11.6810 11.6810 11.7012 11.7012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5111 0.2836 ( 4235 PWs) bands (ev): -2.0786 -2.0786 -1.5428 -1.5428 1.2211 1.2211 1.5349 1.5349 4.0500 4.0500 4.8224 4.8224 6.2854 6.2854 6.8039 6.8039 7.6726 7.6726 8.0250 8.0250 8.7020 8.7020 8.8874 8.8874 8.9458 8.9458 9.0961 9.0961 9.4601 9.4601 9.6003 9.6003 9.7959 9.7959 9.9198 9.9198 10.3203 10.3203 10.4158 10.4158 10.9619 10.9619 11.2763 11.2763 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5111 0.5106 ( 4250 PWs) bands (ev): -1.7894 -1.7894 -1.7343 -1.7343 1.0151 1.0151 1.0586 1.0586 5.0283 5.0283 5.3000 5.3000 6.3662 6.3662 6.7052 6.7052 7.4828 7.4828 7.6311 7.6311 8.6336 8.6336 8.6677 8.6677 9.0572 9.0572 9.1162 9.1162 9.3827 9.3827 9.4619 9.4619 10.0257 10.0257 10.0886 10.0886 10.5528 10.5528 10.7385 10.7385 10.8894 10.8894 10.9698 10.9698 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 = 0.1667 0.5111 0.7375 ( 4247 PWs) bands (ev): -1.8817 -1.8817 -1.7020 -1.7020 1.1183 1.1183 1.2713 1.2713 4.4895 4.4895 4.9347 4.9347 6.5633 6.5633 7.1684 7.1684 7.3321 7.3321 7.7226 7.7226 8.6846 8.6846 8.7675 8.7675 8.9630 8.9630 9.0726 9.0726 9.4555 9.4555 9.5757 9.5757 9.9399 9.9399 10.0696 10.0696 10.3425 10.3425 10.6536 10.6536 10.8046 10.8046 10.9910 10.9910 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5111-0.1702 ( 4226 PWs) bands (ev): -2.2427 -2.2427 -1.3518 -1.3518 1.3322 1.3322 1.5127 1.5127 4.2499 4.2499 4.7789 4.7789 5.8887 5.8887 6.5105 6.5105 7.2285 7.2285 8.2323 8.2323 8.6786 8.6786 9.0132 9.0132 9.0796 9.0796 9.1499 9.1499 9.4630 9.4630 9.5470 9.5470 9.6315 9.6315 9.7096 9.7096 10.3026 10.3026 10.4180 10.4180 11.3723 11.3723 11.6717 11.6717 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 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5111 0.0567 ( 4225 PWs) bands (ev): -2.3327 -2.3327 -1.2092 -1.2092 1.3499 1.3499 1.4081 1.4081 4.6642 4.6642 5.0837 5.0837 5.5874 5.5874 6.0521 6.0521 6.6390 6.6390 8.3962 8.3962 8.6380 8.6380 9.1005 9.1005 9.1567 9.1567 9.2328 9.2328 9.4100 9.4100 9.4959 9.4959 9.5528 9.5528 9.6080 9.6080 10.3203 10.3203 10.4135 10.4135 11.5656 11.5656 12.3224 12.3224 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4896-0.1891 ( 4240 PWs) bands (ev): -2.6106 -2.6106 -0.7596 -0.7596 0.8255 0.8255 1.7582 1.7582 4.2056 4.2056 5.0518 5.0518 6.5922 6.5922 6.7362 6.7362 7.6140 7.6140 7.8788 7.8788 8.0961 8.0961 8.5810 8.5810 8.7322 8.7322 8.8801 8.8801 9.5394 9.5394 9.8522 9.8522 9.9353 9.9353 10.0996 10.0996 10.2741 10.2741 10.5025 10.5025 10.8020 10.8020 11.5660 11.5660 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 0.9999 0.9999 0.0291 0.0291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4896 0.0378 ( 4234 PWs) bands (ev): -2.7302 -2.7302 -0.5895 -0.5895 0.7382 0.7382 1.8586 1.8586 4.8543 4.8543 5.1559 5.1559 5.5108 5.5108 7.4202 7.4202 7.5361 7.5361 7.7037 7.7037 7.9726 7.9726 8.4575 8.4575 8.7796 8.7796 8.8590 8.8590 9.4384 9.4384 9.8542 9.8542 9.9454 9.9454 10.0061 10.0061 10.3584 10.3584 10.5079 10.5079 10.7431 10.7431 11.4159 11.4159 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4896 0.2647 ( 4248 PWs) bands (ev): -2.5000 -2.5000 -0.8799 -0.8799 0.9028 0.9028 1.5258 1.5258 4.2759 4.2759 4.9974 4.9974 6.2909 6.2909 6.8624 6.8624 7.7218 7.7218 7.9648 7.9648 8.2155 8.2155 8.6135 8.6135 8.7421 8.7421 8.9403 8.9403 9.5576 9.5576 9.8419 9.8419 9.9435 9.9435 10.0821 10.0821 10.3253 10.3253 10.4767 10.4767 11.0495 11.0495 11.4845 11.4845 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 = 0.1667-0.4896-0.6429 ( 4253 PWs) bands (ev): -2.1364 -2.1364 -1.1359 -1.1359 0.6794 0.6794 1.1387 1.1387 4.7868 4.7868 5.1583 5.1583 5.9237 5.9237 6.8925 6.8925 7.1557 7.1557 7.8068 7.8068 8.5140 8.5140 8.7357 8.7357 8.9092 8.9092 9.0553 9.0553 9.5397 9.5397 9.7961 9.7961 9.8957 9.8957 9.9391 9.9391 10.2376 10.2376 10.4067 10.4067 11.6668 11.6668 12.3391 12.3391 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 0.3057 0.3057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4896-0.4160 ( 4244 PWs) bands (ev): -2.2382 -2.2382 -1.0800 -1.0800 0.8936 0.8936 1.0845 1.0845 4.6972 4.6972 5.2253 5.2253 5.6217 5.6217 6.9298 6.9298 7.5853 7.5853 7.8109 7.8109 8.4853 8.4853 8.7131 8.7131 8.8770 8.8770 9.0419 9.0419 9.4720 9.4720 9.8350 9.8350 9.9431 9.9431 9.9730 9.9730 10.3325 10.3325 10.4170 10.4170 11.5178 11.5178 11.8561 11.8561 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2895-0.0945 ( 4240 PWs) bands (ev): -3.3573 -3.3573 0.5563 0.5563 1.0139 1.0139 2.2578 2.2578 4.6522 4.6522 5.3459 5.3459 5.5938 5.5938 6.3370 6.3370 7.2370 7.2370 7.5543 7.5543 7.6921 7.6921 8.1589 8.1589 8.2806 8.2806 8.6393 8.6393 9.5254 9.5254 9.7699 9.7699 10.0967 10.0967 10.1584 10.1584 10.2450 10.2450 10.4523 10.4523 10.5835 10.5835 11.0626 11.0626 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 0.9999 0.9999 0.9933 0.9933 0.2031 0.2031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2895 0.1324 ( 4242 PWs) bands (ev): -3.3265 -3.3265 0.5361 0.5361 1.0227 1.0227 2.0694 2.0694 4.7052 4.7052 5.3362 5.3362 5.6092 5.6092 6.5374 6.5374 7.0847 7.0847 7.5622 7.5622 7.7532 7.7532 8.1952 8.1952 8.2881 8.2881 8.6696 8.6696 9.5440 9.5440 9.7713 9.7713 10.0949 10.0949 10.1512 10.1512 10.2454 10.2454 10.3933 10.3933 10.6694 10.6694 11.2061 11.2061 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 0.9999 0.9999 0.9961 0.9961 0.1984 0.1984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2895 0.3593 ( 4242 PWs) bands (ev): -2.9819 -2.9819 0.3115 0.3115 0.7027 0.7027 1.2097 1.2097 5.0241 5.0241 5.1152 5.1152 5.8460 5.8460 6.2628 6.2628 7.6777 7.6777 7.8501 7.8501 8.2074 8.2074 8.3096 8.3096 8.4282 8.4282 8.9318 8.9318 9.6582 9.6582 9.8220 9.8220 10.1666 10.1666 10.2170 10.2170 10.2989 10.2989 10.4384 10.4384 11.3849 11.3849 11.6875 11.6875 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 0.9878 0.9878 0.6663 0.6663 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2895-0.5484 ( 4256 PWs) bands (ev): -2.7399 -2.7399 0.0491 0.0491 0.2496 0.2496 1.3440 1.3440 4.9220 4.9220 5.0836 5.0836 5.4303 5.4303 7.1898 7.1898 7.6682 7.6682 7.8231 7.8231 8.3555 8.3555 8.3938 8.3938 8.5047 8.5047 8.9090 8.9090 9.5289 9.5289 10.0532 10.0532 10.1609 10.1609 10.2182 10.2182 10.2591 10.2591 10.4498 10.4498 11.3444 11.3444 12.0050 12.0050 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 0.9920 0.9920 0.6460 0.6460 0.0829 0.0829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2895-0.3215 ( 4244 PWs) bands (ev): -3.0508 -3.0508 0.3529 0.3529 0.9068 0.9068 1.1718 1.1718 5.0263 5.0263 5.1468 5.1468 5.8620 5.8620 6.2205 6.2205 7.6439 7.6439 7.8057 7.8057 8.0733 8.0733 8.2842 8.2842 8.4233 8.4233 8.8896 8.8896 9.6833 9.6833 9.7990 9.7990 10.1240 10.1240 10.1977 10.1977 10.2799 10.2799 10.3745 10.3745 11.3686 11.3686 11.5644 11.5644 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 0.9995 0.9995 0.8923 0.8923 0.0193 0.0193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0893 0.0000 ( 4247 PWs) bands (ev): -3.6997 -3.6997 1.1030 1.1030 1.7566 1.7566 2.6068 2.6068 4.7400 4.7400 4.8767 4.8767 5.7173 5.7173 6.0966 6.0966 6.7477 6.7477 7.0797 7.0797 7.6042 7.6042 7.8653 7.8653 8.0513 8.0513 8.3149 8.3149 9.5500 9.5500 9.7396 9.7396 9.9935 9.9935 10.0710 10.0710 10.3116 10.3116 10.3482 10.3482 10.4170 10.4170 10.4457 10.4457 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 0.0019 0.0019 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0893 0.2269 ( 4239 PWs) bands (ev): -3.5176 -3.5176 0.9530 0.9530 1.4924 1.4924 1.8152 1.8152 4.5028 4.5028 5.2740 5.2740 6.1899 6.1899 6.7891 6.7891 6.9391 6.9391 7.2212 7.2212 7.5535 7.5535 7.8126 7.8126 8.0712 8.0712 8.1697 8.1697 9.6616 9.6616 9.7200 9.7200 9.8392 9.8392 10.2121 10.2121 10.2994 10.2994 10.3689 10.3689 10.7673 10.7673 11.0471 11.0471 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 0.7408 0.7408 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0893 0.4538 ( 4250 PWs) bands (ev): -3.1264 -3.1264 -0.0318 -0.0318 1.1423 1.1423 1.9111 1.9111 4.1023 4.1023 5.4939 5.4939 6.0041 6.0041 7.0707 7.0707 7.1965 7.1965 7.4205 7.4205 7.8082 7.8082 8.1500 8.1500 8.3520 8.3520 8.7945 8.7945 9.5225 9.5225 9.8775 9.8775 10.2703 10.2703 10.2887 10.2887 10.3665 10.3665 10.7179 10.7179 10.8022 10.8022 11.4308 11.4308 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 0.0384 0.0384 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2216 0.1891 ( 4222 PWs) bands (ev): -2.9257 -2.9257 -0.4866 -0.4866 1.6401 1.6401 1.7613 1.7613 4.1525 4.1525 4.3270 4.3270 6.3013 6.3013 7.0343 7.0343 7.2870 7.2870 7.5442 7.5442 8.2112 8.2112 8.5638 8.5638 8.8095 8.8095 9.0066 9.0066 9.5168 9.5168 9.6715 9.6715 9.8462 9.8462 10.0113 10.0113 10.1063 10.1063 10.6087 10.6087 10.6294 10.6294 11.8188 11.8188 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2216 0.4160 ( 4246 PWs) bands (ev): -2.5463 -2.5463 -0.7980 -0.7980 0.6751 0.6751 1.7569 1.7569 4.2231 4.2231 5.2939 5.2939 6.5763 6.5763 6.6635 6.6635 7.6016 7.6016 7.8885 7.8885 8.0543 8.0543 8.5740 8.5740 8.7139 8.7139 8.8678 8.8678 9.5512 9.5512 9.8521 9.8521 9.9572 9.9572 10.1111 10.1111 10.2441 10.2441 10.4492 10.4492 10.9634 10.9634 11.7866 11.7866 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 0.9998 0.9998 0.2138 0.2138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2216 0.6429 ( 4250 PWs) bands (ev): -2.4425 -2.4425 -0.8521 -0.8521 0.4413 0.4413 1.7653 1.7653 4.2653 4.2653 5.7281 5.7281 6.5019 6.5019 6.6851 6.6851 7.3206 7.3206 7.8755 7.8755 8.0336 8.0336 8.5550 8.5550 8.6823 8.6823 8.8796 8.8796 9.5674 9.5674 9.8391 9.8391 9.9878 9.9878 10.1407 10.1407 10.1902 10.1902 10.3236 10.3236 11.4177 11.4177 12.1375 12.1375 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 0.9982 0.9982 0.9350 0.9350 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2216-0.2647 ( 4228 PWs) bands (ev): -2.8131 -2.8131 -0.6036 -0.6036 1.3709 1.3709 1.7303 1.7303 4.1542 4.1542 4.4815 4.4815 6.4778 6.4778 7.1383 7.1383 7.4212 7.4212 7.6029 7.6029 8.1643 8.1643 8.5721 8.5721 8.7816 8.7816 8.9827 8.9827 9.5259 9.5259 9.7457 9.7457 9.8726 9.8726 10.0995 10.0995 10.1879 10.1879 10.4428 10.4428 10.7148 10.7148 11.5276 11.5276 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 0.9999 0.9999 0.9444 0.9444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2216-0.0378 ( 4234 PWs) bands (ev): -3.0475 -3.0475 -0.3218 -0.3218 1.6658 1.6658 1.9618 1.9618 4.2869 4.2869 4.7373 4.7373 5.3185 5.3185 6.7362 6.7362 6.9591 6.9591 7.9198 7.9198 8.2920 8.2920 8.5370 8.5370 8.8753 8.8753 8.9547 8.9547 9.4920 9.4920 9.6630 9.6630 9.8071 9.8071 9.8811 9.8811 10.0408 10.0408 10.5493 10.5493 11.2218 11.2218 11.5838 11.5838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4218 0.2836 ( 4235 PWs) bands (ev): -2.0786 -2.0786 -1.5428 -1.5428 1.2211 1.2211 1.5349 1.5349 4.0500 4.0500 4.8224 4.8224 6.2854 6.2854 6.8039 6.8039 7.6726 7.6726 8.0250 8.0250 8.7020 8.7020 8.8874 8.8874 8.9458 8.9458 9.0961 9.0961 9.4601 9.4601 9.6003 9.6003 9.7959 9.7959 9.9198 9.9198 10.3203 10.3203 10.4158 10.4158 10.9619 10.9619 11.2763 11.2763 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4218 0.5106 ( 4250 PWs) bands (ev): -1.7894 -1.7894 -1.7343 -1.7343 1.0151 1.0151 1.0586 1.0586 5.0283 5.0283 5.3000 5.3000 6.3662 6.3662 6.7052 6.7052 7.4828 7.4828 7.6311 7.6311 8.6336 8.6336 8.6677 8.6677 9.0572 9.0572 9.1162 9.1162 9.3827 9.3827 9.4619 9.4619 10.0257 10.0257 10.0886 10.0886 10.5528 10.5528 10.7385 10.7385 10.8894 10.8894 10.9698 10.9698 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 = 0.3333 0.4218 0.7375 ( 4247 PWs) bands (ev): -1.8817 -1.8817 -1.7020 -1.7020 1.1183 1.1183 1.2713 1.2713 4.4895 4.4895 4.9347 4.9347 6.5633 6.5633 7.1684 7.1684 7.3321 7.3321 7.7226 7.7226 8.6846 8.6846 8.7675 8.7675 8.9630 8.9630 9.0726 9.0726 9.4555 9.4555 9.5757 9.5757 9.9399 9.9399 10.0696 10.0696 10.3425 10.3425 10.6535 10.6535 10.8046 10.8046 10.9910 10.9910 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4218-0.1702 ( 4226 PWs) bands (ev): -2.2427 -2.2427 -1.3518 -1.3518 1.3322 1.3322 1.5127 1.5127 4.2499 4.2499 4.7789 4.7789 5.8887 5.8887 6.5105 6.5105 7.2285 7.2285 8.2323 8.2323 8.6786 8.6786 9.0132 9.0132 9.0796 9.0796 9.1499 9.1499 9.4630 9.4630 9.5470 9.5470 9.6315 9.6315 9.7097 9.7097 10.3026 10.3026 10.4180 10.4180 11.3723 11.3723 11.6717 11.6717 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 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4218 0.0567 ( 4225 PWs) bands (ev): -2.3327 -2.3327 -1.2092 -1.2092 1.3499 1.3499 1.4081 1.4081 4.6642 4.6642 5.0837 5.0837 5.5874 5.5874 6.0521 6.0521 6.6390 6.6390 8.3962 8.3962 8.6380 8.6380 9.1005 9.1005 9.1567 9.1567 9.2328 9.2328 9.4100 9.4100 9.4959 9.4959 9.5528 9.5528 9.6080 9.6080 10.3203 10.3203 10.4135 10.4135 11.5655 11.5655 12.3224 12.3224 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6219 0.3782 ( 4261 PWs) bands (ev): -2.4007 -2.4007 -0.8718 -0.8718 0.3485 0.3485 1.7757 1.7757 4.2890 4.2890 5.8904 5.8904 6.5923 6.5923 6.7922 6.7922 6.9461 6.9461 7.8774 7.8774 8.0427 8.0427 8.5462 8.5462 8.6687 8.6687 8.8925 8.8925 9.5723 9.5723 9.8344 9.8344 9.9949 9.9949 10.1309 10.1309 10.2009 10.2009 10.2694 10.2694 11.7674 11.7674 12.0092 12.0092 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 0.9991 0.9991 0.8672 0.8672 0.0408 0.0408 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6219 0.6051 ( 4242 PWs) bands (ev): -2.5186 -2.5186 -0.6990 -0.6990 0.2478 0.2478 1.8079 1.8079 4.9919 4.9919 5.5974 5.5974 6.3638 6.3638 6.8425 6.8425 7.3775 7.3775 7.7374 7.7374 7.8397 7.8397 8.2229 8.2229 8.8177 8.8177 8.8466 8.8466 9.3937 9.3937 9.7389 9.7389 10.0578 10.0578 10.1254 10.1254 10.1734 10.1734 10.4322 10.4322 11.4770 11.4770 11.6448 11.6448 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 0.9994 0.9994 0.9801 0.9801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6219 0.8320 ( 4266 PWs) bands (ev): -2.2916 -2.2916 -0.9938 -0.9938 0.4385 0.4385 1.5940 1.5940 4.3419 4.3419 5.5351 5.5351 6.5749 6.5749 6.7389 6.7389 6.9497 6.9497 8.0062 8.0062 8.2346 8.2346 8.6534 8.6534 8.6648 8.6648 8.9459 8.9459 9.6637 9.6637 9.8636 9.8636 9.9176 9.9176 10.0483 10.0483 10.1900 10.1900 10.3967 10.3967 11.6717 11.6717 12.1053 12.1053 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 0.9355 0.9355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6219-0.0756 ( 4251 PWs) bands (ev): -1.9327 -1.9327 -1.2529 -1.2529 0.7078 0.7078 0.8240 0.8240 4.6814 4.6814 5.6683 5.6683 6.2607 6.2607 6.4774 6.4774 6.8589 6.8589 7.3226 7.3226 8.7387 8.7387 8.7765 8.7765 9.0930 9.0930 9.1815 9.1815 9.4051 9.4051 9.4654 9.4654 9.8462 9.8462 9.9005 9.9005 10.2319 10.2319 10.3063 10.3063 12.5392 12.5392 12.8728 12.8728 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 0.4014 0.4014 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6219 0.1513 ( 4247 PWs) bands (ev): -2.0331 -2.0331 -1.1963 -1.1963 0.6378 0.6378 1.0312 1.0312 4.8709 4.8709 5.1325 5.1325 6.3277 6.3277 6.5768 6.5768 6.9462 6.9462 7.6518 7.6518 8.6020 8.6020 8.7578 8.7578 8.9925 8.9925 9.1020 9.1020 9.5649 9.5649 9.6273 9.6273 9.8576 9.8576 9.9162 9.9162 10.2247 10.2247 10.3537 10.3537 11.9648 11.9648 12.7434 12.7434 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 0.5321 0.5321 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3788-0.0945 ( 4253 PWs) bands (ev): -3.0319 -3.0319 -0.0367 -0.0367 0.4984 0.4984 2.3225 2.3225 4.7855 4.7855 5.2802 5.2802 6.2695 6.2695 6.4644 6.4644 7.1141 7.1141 7.6949 7.6949 7.8423 7.8423 8.0737 8.0737 8.3156 8.3156 8.7071 8.7071 9.4562 9.4562 9.9256 9.9256 10.1287 10.1287 10.1721 10.1721 10.3431 10.3431 10.5071 10.5071 11.1613 11.1613 11.5501 11.5501 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 0.9992 0.9992 0.9819 0.9819 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3788 0.1324 ( 4247 PWs) bands (ev): -3.0018 -3.0018 -0.0104 -0.0104 0.4648 0.4648 2.1649 2.1649 4.8237 4.8237 5.2263 5.2263 6.1568 6.1568 6.6210 6.6210 7.0829 7.0829 7.7141 7.7141 7.9701 7.9701 8.1301 8.1301 8.3452 8.3452 8.7354 8.7354 9.4417 9.4417 9.9350 9.9350 10.1489 10.1489 10.1832 10.1832 10.3238 10.3238 10.5257 10.5257 11.1594 11.1594 11.6160 11.6160 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 0.9967 0.9967 0.9601 0.9601 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3788 0.3593 ( 4253 PWs) bands (ev): -2.6650 -2.6650 0.1604 0.1604 0.3091 0.3091 0.9051 0.9051 4.7435 4.7435 4.8486 4.8486 5.8792 5.8792 6.8051 6.8051 7.8340 7.8340 7.9765 7.9765 8.4094 8.4094 8.5606 8.5606 8.6708 8.6708 9.0743 9.0743 9.7070 9.7070 9.9098 9.9098 10.1540 10.1540 10.2262 10.2262 10.3036 10.3036 10.6038 10.6038 11.4422 11.4422 11.9400 11.9400 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 0.9952 0.9952 0.5043 0.5043 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3788-0.5484 ( 4247 PWs) bands (ev): -2.4289 -2.4289 0.0732 0.0732 0.3047 0.3047 0.4760 0.4760 4.2270 4.2270 4.6945 4.6945 6.5646 6.5646 7.0059 7.0059 7.5835 7.5835 8.1083 8.1083 8.4539 8.4539 8.7975 8.7975 8.9435 8.9435 9.2372 9.2372 9.7319 9.7319 9.8163 9.8163 10.0548 10.0548 10.1829 10.1829 10.2403 10.2403 10.4796 10.4796 11.9169 11.9169 12.1852 12.1852 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 0.9607 0.9607 0.2645 0.2645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3788-0.3215 ( 4255 PWs) bands (ev): -2.7323 -2.7323 0.1721 0.1721 0.2838 0.2838 1.1058 1.1058 4.8783 4.8783 4.9427 4.9427 5.6809 5.6809 6.8331 6.8331 7.7970 7.7970 7.9366 7.9366 8.3784 8.3784 8.4679 8.4679 8.5826 8.5826 9.0087 9.0087 9.6330 9.6330 9.9173 9.9173 10.1753 10.1753 10.2326 10.2326 10.3495 10.3495 10.5290 10.5290 11.3582 11.3582 11.9487 11.9487 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 0.9772 0.9772 0.3881 0.3881 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1787-0.0000 ( 4246 PWs) bands (ev): -3.3770 -3.3770 0.1682 0.1682 1.3148 1.3148 2.6905 2.6905 4.5124 4.5124 5.0202 5.0202 6.2456 6.2456 6.6285 6.6285 6.7983 6.7983 7.3030 7.3030 7.6006 7.6006 7.9081 7.9081 8.1255 8.1255 8.5877 8.5877 9.5499 9.5499 9.6670 9.6670 10.2797 10.2797 10.2936 10.2936 10.3668 10.3668 10.6517 10.6517 10.7328 10.7328 10.8751 10.8751 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 0.0196 0.0196 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1787 0.2269 ( 4245 PWs) bands (ev): -3.1987 -3.1987 0.3146 0.3146 1.1255 1.1255 1.6504 1.6504 4.1025 4.1025 5.4054 5.4054 6.1970 6.1970 7.0893 7.0893 7.2882 7.2882 7.5135 7.5135 7.8072 7.8072 8.1713 8.1713 8.2293 8.2293 8.5267 8.5267 9.6017 9.6017 9.7533 9.7533 10.2363 10.2363 10.2947 10.2947 10.3210 10.3210 10.3750 10.3750 11.0665 11.0665 11.3320 11.3320 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 0.3269 0.3269 0.0066 0.0066 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1787 0.4538 ( 4258 PWs) bands (ev): -2.8165 -2.8165 0.2290 0.2290 0.6141 0.6141 1.1299 1.1299 3.6745 3.6745 4.5692 4.5692 6.6611 6.6611 7.2946 7.2946 8.0714 8.0714 8.1656 8.1656 8.2948 8.2948 8.3286 8.3286 8.6553 8.6553 8.9294 8.9294 9.6899 9.6899 9.7933 9.7933 10.2191 10.2191 10.3253 10.3253 10.4195 10.4195 10.8036 10.8036 11.2143 11.2143 11.3522 11.3522 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 0.6323 0.6323 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0215 0.0945 ( 4240 PWs) bands (ev): -3.3573 -3.3573 0.5563 0.5563 1.0139 1.0139 2.2578 2.2578 4.6522 4.6522 5.3459 5.3459 5.5938 5.5938 6.3370 6.3370 7.2370 7.2370 7.5543 7.5543 7.6921 7.6921 8.1589 8.1589 8.2806 8.2806 8.6393 8.6393 9.5254 9.5254 9.7699 9.7699 10.0967 10.0967 10.1584 10.1584 10.2450 10.2450 10.4523 10.4523 10.5835 10.5835 11.0626 11.0626 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 0.9999 0.9999 0.9933 0.9933 0.2031 0.2031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0215 0.3215 ( 4244 PWs) bands (ev): -3.0508 -3.0508 0.3529 0.3529 0.9068 0.9068 1.1718 1.1718 5.0263 5.0263 5.1468 5.1468 5.8620 5.8620 6.2205 6.2205 7.6439 7.6439 7.8057 7.8057 8.0733 8.0733 8.2842 8.2842 8.4233 8.4233 8.8896 8.8896 9.6833 9.6833 9.7990 9.7990 10.1240 10.1240 10.1977 10.1977 10.2799 10.2799 10.3745 10.3745 11.3686 11.3686 11.5644 11.5644 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 0.9995 0.9995 0.8923 0.8923 0.0193 0.0193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0215 0.5484 ( 4256 PWs) bands (ev): -2.7399 -2.7399 0.0491 0.0491 0.2496 0.2496 1.3440 1.3440 4.9220 4.9220 5.0836 5.0836 5.4303 5.4303 7.1898 7.1898 7.6682 7.6682 7.8231 7.8231 8.3555 8.3555 8.3938 8.3938 8.5047 8.5047 8.9090 8.9090 9.5289 9.5289 10.0532 10.0532 10.1609 10.1609 10.2182 10.2182 10.2591 10.2591 10.4498 10.4498 11.3444 11.3444 12.0050 12.0050 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 0.9920 0.9920 0.6460 0.6460 0.0829 0.0829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0215-0.3593 ( 4242 PWs) bands (ev): -2.9819 -2.9819 0.3115 0.3115 0.7027 0.7027 1.2097 1.2097 5.0241 5.0241 5.1152 5.1152 5.8460 5.8460 6.2628 6.2628 7.6777 7.6777 7.8501 7.8501 8.2074 8.2074 8.3096 8.3096 8.4282 8.4282 8.9318 8.9318 9.6582 9.6582 9.8220 9.8220 10.1666 10.1666 10.2170 10.2170 10.2990 10.2990 10.4384 10.4384 11.3849 11.3849 11.6875 11.6875 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 0.9878 0.9878 0.6664 0.6664 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0215-0.1324 ( 4242 PWs) bands (ev): -3.3265 -3.3265 0.5361 0.5361 1.0227 1.0227 2.0694 2.0694 4.7052 4.7052 5.3362 5.3362 5.6092 5.6092 6.5374 6.5374 7.0847 7.0847 7.5622 7.5622 7.7532 7.7532 8.1952 8.1952 8.2881 8.2881 8.6696 8.6696 9.5440 9.5440 9.7713 9.7713 10.0949 10.0949 10.1512 10.1512 10.2454 10.2454 10.3933 10.3933 10.6694 10.6694 11.2061 11.2061 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 0.9999 0.9999 0.9961 0.9961 0.1985 0.1985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3324-0.2836 ( 4238 PWs) bands (ev): -1.8491 -1.8491 -1.8455 -1.8455 1.5340 1.5340 1.5414 1.5414 3.9857 3.9857 3.9903 3.9903 7.0786 7.0786 7.0801 7.0801 7.8762 7.8762 7.8776 7.8776 8.7752 8.7752 8.7763 8.7763 8.9166 8.9166 8.9185 8.9185 9.5632 9.5632 9.5638 9.5638 10.0233 10.0233 10.0251 10.0251 10.2963 10.2963 10.2969 10.2969 10.7427 10.7427 10.7427 10.7427 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 0.0059 0.0059 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3324-0.0567 ( 4234 PWs) bands (ev): -2.0983 -2.0983 -1.5075 -1.5075 1.1720 1.1720 1.5261 1.5261 4.0602 4.0602 5.1048 5.1048 6.0718 6.0718 6.6396 6.6396 7.7065 7.7065 8.0504 8.0504 8.6897 8.6897 8.8985 8.8985 8.9494 8.9494 9.1482 9.1482 9.3980 9.3980 9.6138 9.6138 9.7839 9.7839 9.9006 9.9006 10.3217 10.3217 10.4133 10.4133 11.0401 11.0401 11.4280 11.4280 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3324 0.1702 ( 4229 PWs) bands (ev): -2.0094 -2.0094 -1.6528 -1.6528 1.3883 1.3883 1.5313 1.5313 4.0073 4.0073 4.3365 4.3365 6.6174 6.6174 7.2734 7.2734 7.5508 7.5508 7.9707 7.9707 8.7290 8.7290 8.8639 8.8639 8.9237 8.9237 8.9955 8.9955 9.5438 9.5438 9.5786 9.5786 9.8446 9.8446 10.0020 10.0020 10.3092 10.3092 10.4067 10.4067 10.7314 10.7314 11.0517 11.0517 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 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1323-0.1891 ( 4240 PWs) bands (ev): -2.6106 -2.6106 -0.7596 -0.7596 0.8255 0.8255 1.7582 1.7582 4.2056 4.2056 5.0518 5.0518 6.5922 6.5922 6.7362 6.7362 7.6140 7.6140 7.8788 7.8788 8.0961 8.0961 8.5810 8.5810 8.7322 8.7322 8.8801 8.8801 9.5394 9.5394 9.8522 9.8522 9.9353 9.9353 10.0996 10.0996 10.2741 10.2741 10.5025 10.5025 10.8020 10.8020 11.5660 11.5660 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 0.9999 0.9999 0.0291 0.0291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1323 0.0378 ( 4234 PWs) bands (ev): -2.7302 -2.7302 -0.5895 -0.5895 0.7382 0.7382 1.8586 1.8586 4.8543 4.8543 5.1559 5.1559 5.5108 5.5108 7.4202 7.4202 7.5361 7.5361 7.7037 7.7037 7.9726 7.9726 8.4575 8.4575 8.7796 8.7796 8.8590 8.8590 9.4384 9.4384 9.8542 9.8542 9.9454 9.9454 10.0061 10.0061 10.3584 10.3584 10.5080 10.5080 10.7431 10.7431 11.4159 11.4159 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1323 0.2647 ( 4248 PWs) bands (ev): -2.5000 -2.5000 -0.8799 -0.8799 0.9028 0.9028 1.5258 1.5258 4.2759 4.2759 4.9974 4.9974 6.2909 6.2909 6.8624 6.8624 7.7218 7.7218 7.9648 7.9648 8.2155 8.2155 8.6135 8.6135 8.7421 8.7421 8.9403 8.9403 9.5576 9.5576 9.8419 9.8419 9.9435 9.9435 10.0821 10.0821 10.3253 10.3253 10.4767 10.4767 11.0495 11.0495 11.4845 11.4845 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 =-0.5000-0.1323-0.6429 ( 4253 PWs) bands (ev): -2.1364 -2.1364 -1.1359 -1.1359 0.6794 0.6794 1.1387 1.1387 4.7868 4.7868 5.1583 5.1583 5.9237 5.9237 6.8925 6.8925 7.1557 7.1557 7.8068 7.8068 8.5140 8.5140 8.7357 8.7357 8.9092 8.9092 9.0553 9.0553 9.5397 9.5397 9.7961 9.7961 9.8957 9.8957 9.9391 9.9391 10.2376 10.2376 10.4067 10.4067 11.6668 11.6668 12.3391 12.3391 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 0.3058 0.3058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1323-0.4160 ( 4244 PWs) bands (ev): -2.2382 -2.2382 -1.0800 -1.0800 0.8936 0.8936 1.0845 1.0845 4.6972 4.6972 5.2253 5.2253 5.6217 5.6217 6.9298 6.9298 7.5853 7.5853 7.8109 7.8109 8.4853 8.4853 8.7131 8.7131 8.8770 8.8770 9.0419 9.0419 9.4720 9.4720 9.8350 9.8350 9.9431 9.9431 9.9730 9.9730 10.3325 10.3325 10.4170 10.4170 11.5178 11.5178 11.8561 11.8561 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0679-0.0945 ( 4253 PWs) bands (ev): -3.0319 -3.0319 -0.0367 -0.0367 0.4984 0.4984 2.3225 2.3225 4.7855 4.7855 5.2802 5.2802 6.2695 6.2695 6.4644 6.4644 7.1141 7.1141 7.6949 7.6949 7.8423 7.8423 8.0737 8.0737 8.3156 8.3156 8.7071 8.7071 9.4562 9.4562 9.9256 9.9256 10.1287 10.1287 10.1721 10.1721 10.3431 10.3431 10.5071 10.5071 11.1613 11.1613 11.5501 11.5501 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 0.9992 0.9992 0.9819 0.9819 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0679 0.1324 ( 4247 PWs) bands (ev): -3.0018 -3.0018 -0.0104 -0.0104 0.4648 0.4648 2.1649 2.1649 4.8237 4.8237 5.2263 5.2263 6.1568 6.1568 6.6210 6.6210 7.0829 7.0829 7.7141 7.7141 7.9701 7.9701 8.1301 8.1301 8.3452 8.3452 8.7354 8.7354 9.4417 9.4417 9.9350 9.9350 10.1489 10.1489 10.1832 10.1832 10.3238 10.3238 10.5257 10.5257 11.1594 11.1594 11.6160 11.6160 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 0.9967 0.9967 0.9601 0.9601 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0679 0.3593 ( 4253 PWs) bands (ev): -2.6650 -2.6650 0.1604 0.1604 0.3091 0.3091 0.9051 0.9051 4.7435 4.7435 4.8486 4.8486 5.8792 5.8792 6.8051 6.8051 7.8340 7.8340 7.9765 7.9765 8.4094 8.4094 8.5606 8.5606 8.6708 8.6708 9.0743 9.0743 9.7070 9.7070 9.9098 9.9098 10.1540 10.1540 10.2262 10.2262 10.3036 10.3036 10.6038 10.6038 11.4422 11.4422 11.9400 11.9400 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 0.9952 0.9952 0.5043 0.5043 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0679-0.5484 ( 4247 PWs) bands (ev): -2.4289 -2.4289 0.0732 0.0732 0.3047 0.3047 0.4760 0.4760 4.2270 4.2270 4.6945 4.6945 6.5646 6.5646 7.0059 7.0059 7.5835 7.5835 8.1083 8.1083 8.4539 8.4539 8.7975 8.7975 8.9435 8.9435 9.2372 9.2372 9.7319 9.7319 9.8163 9.8163 10.0548 10.0548 10.1829 10.1829 10.2403 10.2403 10.4796 10.4796 11.9169 11.9169 12.1852 12.1852 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 0.9607 0.9607 0.2645 0.2645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0679-0.3215 ( 4255 PWs) bands (ev): -2.7323 -2.7323 0.1721 0.1721 0.2838 0.2838 1.1058 1.1058 4.8783 4.8783 4.9427 4.9427 5.6809 5.6809 6.8330 6.8330 7.7970 7.7970 7.9366 7.9366 8.3784 8.3784 8.4679 8.4679 8.5826 8.5826 9.0087 9.0087 9.6330 9.6330 9.9173 9.9173 10.1753 10.1753 10.2326 10.2326 10.3495 10.3495 10.5290 10.5290 11.3582 11.3582 11.9487 11.9487 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 0.9772 0.9772 0.3881 0.3881 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.9328-0.5673 ( 4256 PWs) bands (ev): -3.1604 -3.1604 -0.3526 -0.3526 1.2242 1.2242 2.7340 2.7340 4.3701 4.3701 5.2534 5.2534 6.3934 6.3934 6.5173 6.5173 6.9310 6.9310 7.0603 7.0603 7.7444 7.7444 7.8018 7.8018 8.3387 8.3387 8.8454 8.8454 9.5551 9.5551 9.9181 9.9181 10.0965 10.0965 10.2851 10.2851 10.3639 10.3639 10.6104 10.6104 11.2656 11.2656 11.9097 11.9097 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 0.9999 0.9999 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.9328-0.3404 ( 4246 PWs) bands (ev): -2.9851 -2.9851 -0.1904 -0.1904 1.0693 1.0693 1.7212 1.7212 3.9474 3.9474 5.3176 5.3176 5.9870 5.9870 7.3046 7.3046 7.4209 7.4209 7.5407 7.5407 7.9782 7.9782 8.2152 8.2152 8.4837 8.4837 8.9883 8.9883 9.4469 9.4469 10.1363 10.1363 10.2851 10.2851 10.3168 10.3168 10.3607 10.3607 10.4408 10.4408 11.1638 11.1638 11.3842 11.3842 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 0.9987 0.9987 0.0133 0.0133 0.0013 0.0013 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.9328-0.1135 ( 4264 PWs) bands (ev): -2.6096 -2.6096 0.1322 0.1322 0.3938 0.3938 1.0178 1.0178 3.5111 3.5111 4.1069 4.1069 7.0416 7.0416 7.3102 7.3102 8.2121 8.2121 8.3166 8.3166 8.4945 8.4945 8.6286 8.6286 8.8439 8.8439 9.3600 9.3600 9.7486 9.7486 9.8056 9.8056 10.2351 10.2351 10.3414 10.3414 10.6617 10.6617 10.8880 10.8880 10.9717 10.9717 11.1917 11.1917 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 0.3459 0.3459 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.2264 ev ! total energy = -201.82711097 Ry Harris-Foulkes estimate = -201.82711097 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.59913567 Ry hartree contribution = 32.57359355 Ry xc contribution = -110.85058649 Ry ewald contribution = -121.95043178 Ry smearing contrib. (-TS) = -0.00055057 Ry convergence has been achieved in 20 iterations Writing output data file FeSb2.save init_run : 4.15s CPU 4.26s WALL ( 1 calls) electrons : 201.42s CPU 204.56s WALL ( 1 calls) Called by init_run: wfcinit : 3.91s CPU 3.96s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 166.26s CPU 169.08s WALL ( 20 calls) sum_band : 33.24s CPU 33.52s WALL ( 20 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 21 calls) v_h : 0.00s CPU 0.01s WALL ( 21 calls) v_xc : 0.08s CPU 0.08s WALL ( 21 calls) newd : 1.77s CPU 1.80s WALL ( 21 calls) mix_rho : 0.07s CPU 0.06s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.47s WALL ( 3608 calls) cegterg : 154.12s CPU 156.00s WALL ( 1760 calls) Called by sum_band: sum_band:bec : 10.91s CPU 10.96s WALL ( 1760 calls) addusdens : 0.79s CPU 0.80s WALL ( 20 calls) Called by *egterg: h_psi : 109.44s CPU 111.22s WALL ( 6811 calls) s_psi : 8.04s CPU 8.15s WALL ( 6811 calls) g_psi : 0.20s CPU 0.19s WALL ( 4963 calls) cdiaghg : 28.30s CPU 28.37s WALL ( 6723 calls) cegterg:over : 3.40s CPU 3.57s WALL ( 4963 calls) cegterg:upda : 3.23s CPU 3.22s WALL ( 4963 calls) cegterg:last : 1.48s CPU 1.51s WALL ( 1952 calls) cdiaghg:chol : 1.77s CPU 1.75s WALL ( 6723 calls) cdiaghg:inve : 0.83s CPU 0.77s WALL ( 6723 calls) cdiaghg:para : 1.82s CPU 1.72s WALL ( 13446 calls) Called by h_psi: h_psi:vloc : 92.01s CPU 93.37s WALL ( 6811 calls) h_psi:vnl : 17.24s CPU 17.62s WALL ( 6811 calls) add_vuspsi : 9.40s CPU 9.61s WALL ( 6811 calls) General routines calbec : 10.33s CPU 10.55s WALL ( 8571 calls) fft : 0.17s CPU 0.17s WALL ( 635 calls) ffts : 0.06s CPU 0.03s WALL ( 164 calls) fftw : 103.66s CPU 105.02s WALL ( 985500 calls) interpolate : 0.10s CPU 0.08s WALL ( 164 calls) Parallel routines fft_scatter : 35.05s CPU 35.13s WALL ( 986299 calls) PWSCF : 3m30.85s CPU 3m36.08s WALL This run was terminated on: 18:19:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=