Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 4:18 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 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 44 44 13 952 952 165 Max 45 45 14 955 955 168 Sum 1607 1607 503 34333 34333 6007 bravais-lattice index = 14 lattice parameter (alat) = 14.5953 a.u. unit-cell volume = 720.0281 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 14.595287 celldm(2)= 1.000000 celldm(3)= 0.486904 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.879646 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.879646 0.475629 0.000000 ) a(3) = ( 0.000000 0.000000 0.486904 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.849438 -0.000000 ) b(2) = ( 0.000000 2.102479 -0.000000 ) b(3) = ( 0.000000 0.000000 2.053793 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Zr 4.00 91.22400 Zr( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2434520 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2434520 ) 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= 100 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 0.2933990), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.5867980), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.8801970), wk = 0.0058309 k( 5) = ( 0.0000000 0.3003542 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.3003542 0.2933990), wk = 0.0116618 k( 7) = ( 0.0000000 0.3003542 0.5867980), wk = 0.0116618 k( 8) = ( 0.0000000 0.3003542 0.8801970), wk = 0.0116618 k( 9) = ( 0.0000000 0.6007084 -0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.6007084 0.2933990), wk = 0.0116618 k( 11) = ( 0.0000000 0.6007084 0.5867980), wk = 0.0116618 k( 12) = ( 0.0000000 0.6007084 0.8801970), wk = 0.0116618 k( 13) = ( 0.0000000 0.9010626 -0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.9010626 0.2933990), wk = 0.0116618 k( 15) = ( 0.0000000 0.9010626 0.5867980), wk = 0.0116618 k( 16) = ( 0.0000000 0.9010626 0.8801970), wk = 0.0116618 k( 17) = ( 0.1428571 0.2642054 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 0.2642054 0.2933990), wk = 0.0116618 k( 19) = ( 0.1428571 0.2642054 0.5867980), wk = 0.0116618 k( 20) = ( 0.1428571 0.2642054 0.8801970), wk = 0.0116618 k( 21) = ( 0.1428571 0.5645596 -0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.5645596 0.2933990), wk = 0.0116618 k( 23) = ( 0.1428571 0.5645596 0.5867980), wk = 0.0116618 k( 24) = ( 0.1428571 0.5645596 0.8801970), wk = 0.0116618 k( 25) = ( 0.1428571 0.8649138 -0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.8649138 0.2933990), wk = 0.0116618 k( 27) = ( 0.1428571 0.8649138 0.5867980), wk = 0.0116618 k( 28) = ( 0.1428571 0.8649138 0.8801970), wk = 0.0116618 k( 29) = ( 0.1428571 1.1652680 -0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 1.1652680 0.2933990), wk = 0.0116618 k( 31) = ( 0.1428571 1.1652680 0.5867980), wk = 0.0116618 k( 32) = ( 0.1428571 1.1652680 0.8801970), wk = 0.0116618 k( 33) = ( 0.1428571 -0.6368572 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.6368572 0.2933990), wk = 0.0116618 k( 35) = ( 0.1428571 -0.6368572 0.5867980), wk = 0.0116618 k( 36) = ( 0.1428571 -0.6368572 0.8801970), wk = 0.0116618 k( 37) = ( 0.1428571 -0.3365030 0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.3365030 0.2933990), wk = 0.0116618 k( 39) = ( 0.1428571 -0.3365030 0.5867980), wk = 0.0116618 k( 40) = ( 0.1428571 -0.3365030 0.8801970), wk = 0.0116618 k( 41) = ( 0.1428571 -0.0361488 0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.0361488 0.2933990), wk = 0.0116618 k( 43) = ( 0.1428571 -0.0361488 0.5867980), wk = 0.0116618 k( 44) = ( 0.1428571 -0.0361488 0.8801970), wk = 0.0116618 k( 45) = ( 0.2857143 0.5284108 -0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 0.5284108 0.2933990), wk = 0.0116618 k( 47) = ( 0.2857143 0.5284108 0.5867980), wk = 0.0116618 k( 48) = ( 0.2857143 0.5284108 0.8801970), wk = 0.0116618 k( 49) = ( 0.2857143 0.8287650 -0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.8287650 0.2933990), wk = 0.0116618 k( 51) = ( 0.2857143 0.8287650 0.5867980), wk = 0.0116618 k( 52) = ( 0.2857143 0.8287650 0.8801970), wk = 0.0116618 k( 53) = ( 0.2857143 1.1291192 -0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 1.1291192 0.2933990), wk = 0.0116618 k( 55) = ( 0.2857143 1.1291192 0.5867980), wk = 0.0116618 k( 56) = ( 0.2857143 1.1291192 0.8801970), wk = 0.0116618 k( 57) = ( 0.2857143 1.4294734 -0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 1.4294734 0.2933990), wk = 0.0116618 k( 59) = ( 0.2857143 1.4294734 0.5867980), wk = 0.0116618 k( 60) = ( 0.2857143 1.4294734 0.8801970), wk = 0.0116618 k( 61) = ( 0.2857143 -0.3726519 0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.3726519 0.2933990), wk = 0.0116618 k( 63) = ( 0.2857143 -0.3726519 0.5867980), wk = 0.0116618 k( 64) = ( 0.2857143 -0.3726519 0.8801970), wk = 0.0116618 k( 65) = ( 0.2857143 -0.0722976 -0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.0722976 0.2933990), wk = 0.0116618 k( 67) = ( 0.2857143 -0.0722976 0.5867980), wk = 0.0116618 k( 68) = ( 0.2857143 -0.0722976 0.8801970), wk = 0.0116618 k( 69) = ( 0.2857143 0.2280566 -0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 0.2280566 0.2933990), wk = 0.0116618 k( 71) = ( 0.2857143 0.2280566 0.5867980), wk = 0.0116618 k( 72) = ( 0.2857143 0.2280566 0.8801970), wk = 0.0116618 k( 73) = ( 0.4285714 0.7926162 -0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.7926162 0.2933990), wk = 0.0116618 k( 75) = ( 0.4285714 0.7926162 0.5867980), wk = 0.0116618 k( 76) = ( 0.4285714 0.7926162 0.8801970), wk = 0.0116618 k( 77) = ( 0.4285714 1.0929704 -0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 1.0929704 0.2933990), wk = 0.0116618 k( 79) = ( 0.4285714 1.0929704 0.5867980), wk = 0.0116618 k( 80) = ( 0.4285714 1.0929704 0.8801970), wk = 0.0116618 k( 81) = ( 0.4285714 1.3933246 -0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 1.3933246 0.2933990), wk = 0.0116618 k( 83) = ( 0.4285714 1.3933246 0.5867980), wk = 0.0116618 k( 84) = ( 0.4285714 1.3933246 0.8801970), wk = 0.0116618 k( 85) = ( 0.4285714 1.6936788 -0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 1.6936788 0.2933990), wk = 0.0116618 k( 87) = ( 0.4285714 1.6936788 0.5867980), wk = 0.0116618 k( 88) = ( 0.4285714 1.6936788 0.8801970), wk = 0.0116618 k( 89) = ( 0.4285714 -0.1084465 -0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.1084465 0.2933990), wk = 0.0116618 k( 91) = ( 0.4285714 -0.1084465 0.5867980), wk = 0.0116618 k( 92) = ( 0.4285714 -0.1084465 0.8801970), wk = 0.0116618 k( 93) = ( 0.4285714 0.1919078 -0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 0.1919078 0.2933990), wk = 0.0116618 k( 95) = ( 0.4285714 0.1919078 0.5867980), wk = 0.0116618 k( 96) = ( 0.4285714 0.1919078 0.8801970), wk = 0.0116618 k( 97) = ( 0.4285714 0.4922620 -0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 0.4922620 0.2933990), wk = 0.0116618 k( 99) = ( 0.4285714 0.4922620 0.5867980), wk = 0.0116618 k( 100) = ( 0.4285714 0.4922620 0.8801970), wk = 0.0116618 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 = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0116618 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0116618 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0116618 k( 9) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0116618 k( 11) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0116618 k( 12) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0116618 k( 13) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0116618 k( 15) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0116618 k( 16) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0116618 k( 17) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0116618 k( 19) = ( 0.1428571 0.0000000 0.2857143), wk = 0.0116618 k( 20) = ( 0.1428571 0.0000000 0.4285714), wk = 0.0116618 k( 21) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0116618 k( 23) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0116618 k( 24) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0116618 k( 25) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0116618 k( 27) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0116618 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0116618 k( 29) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0116618 k( 31) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0116618 k( 32) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0116618 k( 33) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0116618 k( 35) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0116618 k( 36) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0116618 k( 37) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0116618 k( 39) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0116618 k( 40) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0116618 k( 41) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0116618 k( 43) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0116618 k( 44) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0116618 k( 45) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0116618 k( 47) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0116618 k( 48) = ( 0.2857143 0.0000000 0.4285714), wk = 0.0116618 k( 49) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0116618 k( 51) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0116618 k( 52) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0116618 k( 53) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0116618 k( 55) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0116618 k( 56) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0116618 k( 57) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0116618 k( 59) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0116618 k( 60) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0116618 k( 61) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0116618 k( 63) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0116618 k( 64) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0116618 k( 65) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0116618 k( 67) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0116618 k( 68) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0116618 k( 69) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0116618 k( 71) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0116618 k( 72) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0116618 k( 73) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0116618 k( 75) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0116618 k( 76) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0116618 k( 77) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0116618 k( 79) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0116618 k( 80) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0116618 k( 81) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0116618 k( 83) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0116618 k( 84) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0116618 k( 85) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0116618 k( 87) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0116618 k( 88) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0116618 k( 89) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0116618 k( 91) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0116618 k( 92) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0116618 k( 93) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0116618 k( 95) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0116618 k( 96) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0116618 k( 97) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0116618 k( 99) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0116618 k( 100) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0116618 Dense grid: 34333 G-vectors FFT dimensions: ( 72, 72, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 254, 32) NL pseudopotentials 0.17 Mb ( 127, 88) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 955) G-vector shells 0.00 Mb ( 494) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 254, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.09 Mb ( 88, 2, 32) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 23.99287, renormalised to 24.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 25.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 2.9 total cpu time spent up to now is 17.7 secs total energy = -67.00315251 Ry Harris-Foulkes estimate = -67.02252121 Ry estimated scf accuracy < 0.04864910 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 3.5 total cpu time spent up to now is 25.3 secs total energy = -66.99438751 Ry Harris-Foulkes estimate = -67.01983582 Ry estimated scf accuracy < 0.04993370 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 3.3 total cpu time spent up to now is 32.4 secs total energy = -67.00427242 Ry Harris-Foulkes estimate = -67.01728424 Ry estimated scf accuracy < 0.03810928 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 2.2 total cpu time spent up to now is 38.2 secs total energy = -67.01048651 Ry Harris-Foulkes estimate = -67.01115694 Ry estimated scf accuracy < 0.00130220 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-06, avg # of iterations = 6.5 total cpu time spent up to now is 49.0 secs total energy = -67.01108966 Ry Harris-Foulkes estimate = -67.01112097 Ry estimated scf accuracy < 0.00009108 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-07, avg # of iterations = 2.7 total cpu time spent up to now is 55.6 secs total energy = -67.01111167 Ry Harris-Foulkes estimate = -67.01111295 Ry estimated scf accuracy < 0.00000282 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 4.3 total cpu time spent up to now is 64.4 secs total energy = -67.01111336 Ry Harris-Foulkes estimate = -67.01111339 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-10, avg # of iterations = 3.2 total cpu time spent up to now is 71.4 secs total energy = -67.01111339 Ry Harris-Foulkes estimate = -67.01111339 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-11, avg # of iterations = 3.6 total cpu time spent up to now is 78.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4261 PWs) bands (ev): -3.1095 -3.1095 -1.4775 -1.4775 1.0518 1.0518 5.3995 5.3995 6.7822 6.7822 6.8270 6.8270 6.9388 6.9388 6.9525 6.9525 7.4874 7.4874 7.6212 7.6212 7.6403 7.6403 9.4647 9.4647 10.9253 10.9253 11.1213 11.1213 11.2187 11.2187 11.5878 11.5880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2934 ( 4292 PWs) bands (ev): -2.8814 -2.8814 -1.2898 -1.2898 1.2321 1.2321 4.2133 4.2133 5.4455 5.4455 6.9102 6.9102 7.0420 7.0420 7.4657 7.4657 7.5581 7.5581 7.5757 7.5757 8.3121 8.3121 9.9202 9.9202 10.2720 10.2720 10.5377 10.5377 10.6691 10.6691 11.7361 11.7367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.5868 ( 4284 PWs) bands (ev): -2.2087 -2.2087 -0.7318 -0.7318 1.4263 1.4263 2.5079 2.5079 3.9583 3.9583 6.5347 6.5347 7.3743 7.3743 7.4012 7.4012 7.6177 7.6177 7.8735 7.8735 9.0810 9.0810 9.3202 9.3202 9.8310 9.8310 10.3870 10.3870 11.3723 11.3723 11.3940 11.3941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8802 ( 4292 PWs) bands (ev): -1.1263 -1.1263 0.1735 0.1735 0.2834 0.2834 1.3375 1.3375 4.0157 4.0157 5.2323 5.2323 7.2968 7.2968 7.3871 7.3871 7.9798 7.9798 7.9925 7.9925 9.3439 9.3439 9.7554 9.7554 10.1551 10.1551 10.2816 10.2816 11.2085 11.2086 11.8339 11.8339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1468 0.1468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3004-0.0000 ( 4276 PWs) bands (ev): -2.8855 -2.8855 -1.4048 -1.4048 1.3226 1.3226 4.1933 4.1933 6.2879 6.2879 6.7808 6.7808 7.0700 7.0700 7.1229 7.1229 7.3842 7.3842 7.6966 7.6966 8.0959 8.0959 9.6818 9.6818 10.1548 10.1548 10.9076 10.9076 10.9876 10.9876 11.3661 11.3676 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 0.9748 0.9748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3004 0.2934 ( 4296 PWs) bands (ev): -2.6620 -2.6620 -1.2184 -1.2184 1.4669 1.4669 3.8322 3.8322 5.4899 5.4899 6.1025 6.1025 6.5458 6.5458 7.0232 7.0232 7.7406 7.7406 7.9899 7.9899 8.4370 8.4370 9.5326 9.5326 9.9352 9.9352 10.8142 10.8142 11.1112 11.1112 11.8927 11.8927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3004 0.5868 ( 4295 PWs) bands (ev): -2.0032 -2.0032 -0.6660 -0.6660 1.5338 1.5338 2.5561 2.5561 4.1882 4.1882 6.0799 6.0799 6.5809 6.5809 6.8236 6.8236 7.5635 7.5635 8.0407 8.0407 8.3929 8.3929 8.9020 8.9020 10.3911 10.3911 10.6456 10.6456 11.5483 11.5483 11.9199 11.9199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3004 0.8802 ( 4299 PWs) bands (ev): -0.9458 -0.9458 0.2212 0.2212 0.4244 0.4244 1.3669 1.3669 4.2707 4.2707 5.3319 5.3319 6.7647 6.7647 6.9901 6.9901 7.5629 7.5629 7.8606 7.8606 8.3225 8.3225 8.7934 8.7934 9.8951 9.8951 10.6449 10.6449 11.6820 11.6820 11.9097 11.9098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6007-0.0000 ( 4284 PWs) bands (ev): -2.2562 -2.2562 -1.1749 -1.1749 1.9146 1.9146 2.4828 2.4828 5.1031 5.1031 6.4704 6.4704 6.9139 6.9139 7.4374 7.4374 7.6777 7.6777 7.9459 7.9459 8.3367 8.3367 9.1373 9.1373 9.9676 9.9676 10.5868 10.5868 10.6918 10.6918 11.3597 11.3597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6007 0.2934 ( 4306 PWs) bands (ev): -2.0490 -2.0490 -0.9925 -0.9925 1.9598 1.9598 2.5361 2.5361 5.2235 5.2235 5.7885 5.7885 6.1208 6.1208 6.9319 6.9319 7.4728 7.4728 8.0117 8.0117 8.2067 8.2067 8.7252 8.7252 10.5100 10.5100 10.8743 10.8743 11.2261 11.2261 11.5381 11.5382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6007 0.5868 ( 4317 PWs) bands (ev): -1.4413 -1.4413 -0.4552 -0.4552 1.7644 1.7644 2.3127 2.3127 4.8179 4.8179 4.9213 4.9213 5.8815 5.8815 6.6065 6.6065 7.2563 7.2563 7.3784 7.3784 7.9412 7.9412 8.1493 8.1493 10.0311 10.0311 11.1918 11.1918 11.7580 11.7580 12.2554 12.2554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6007 0.8802 ( 4308 PWs) bands (ev): -0.4798 -0.4798 0.3771 0.3771 0.7632 0.7632 1.4703 1.4703 4.7072 4.7072 5.2116 5.2116 5.7672 5.7672 6.4810 6.4810 6.6406 6.6406 7.0176 7.0176 7.5829 7.5829 7.8954 7.8954 10.2790 10.2790 10.9865 10.9865 12.1748 12.1749 12.5082 12.5083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.9011-0.0000 ( 4284 PWs) bands (ev): -1.5249 -1.5249 -0.6593 -0.6593 0.5826 0.5826 2.9932 2.9932 4.3238 4.3238 5.6423 5.6423 6.6106 6.6106 7.2019 7.2019 8.0434 8.0434 8.2126 8.2126 8.8716 8.8716 9.0032 9.0032 9.9628 9.9628 10.5132 10.5132 10.8832 10.8832 11.4452 11.4452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.9011 0.2934 ( 4295 PWs) bands (ev): -1.3567 -1.3567 -0.4702 -0.4702 0.7492 0.7492 2.8009 2.8009 4.4710 4.4710 5.6754 5.6754 6.3570 6.3570 6.8672 6.8672 7.2713 7.2713 7.7999 7.7999 8.0785 8.0785 8.6249 8.6249 10.1201 10.1201 10.9453 10.9453 11.1602 11.1602 11.8041 11.8041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.9011 0.5868 ( 4307 PWs) bands (ev): -0.8642 -0.8642 0.0730 0.0730 1.1688 1.1688 2.0770 2.0770 4.8117 4.8117 5.2089 5.2089 5.8716 5.8716 6.0504 6.0504 6.7592 6.7592 6.8496 6.8496 7.6856 7.6856 7.7727 7.7727 10.6588 10.6588 11.3191 11.3191 11.6297 11.6297 12.2994 12.2994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.9011 0.8802 ( 4331 PWs) bands (ev): -0.0885 -0.0885 0.7189 0.7189 1.0973 1.0973 1.5292 1.5292 4.0888 4.0888 4.6400 4.6400 5.6868 5.6868 6.1039 6.1039 6.3821 6.3821 6.6792 6.6792 7.3665 7.3665 7.5458 7.5458 11.3457 11.3457 11.6294 11.6294 12.1420 12.1420 12.5523 12.5524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2642-0.0000 ( 4276 PWs) bands (ev): -2.8855 -2.8855 -1.4048 -1.4048 1.3226 1.3226 4.1933 4.1933 6.2879 6.2879 6.7808 6.7808 7.0700 7.0700 7.1229 7.1229 7.3842 7.3842 7.6966 7.6966 8.0959 8.0959 9.6818 9.6818 10.1548 10.1548 10.9076 10.9076 10.9876 10.9876 11.3661 11.3661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9748 0.9748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2642 0.2934 ( 4296 PWs) bands (ev): -2.6620 -2.6620 -1.2184 -1.2184 1.4669 1.4669 3.8322 3.8322 5.4899 5.4899 6.1025 6.1025 6.5458 6.5458 7.0232 7.0232 7.7406 7.7406 7.9899 7.9899 8.4370 8.4370 9.5326 9.5326 9.9352 9.9352 10.8142 10.8142 11.1112 11.1112 11.8927 11.8927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2642 0.5868 ( 4295 PWs) bands (ev): -2.0032 -2.0032 -0.6660 -0.6660 1.5338 1.5338 2.5561 2.5561 4.1882 4.1882 6.0799 6.0799 6.5809 6.5809 6.8236 6.8236 7.5635 7.5635 8.0407 8.0407 8.3929 8.3929 8.9020 8.9020 10.3911 10.3911 10.6456 10.6456 11.5482 11.5483 11.9199 11.9199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2642 0.8802 ( 4299 PWs) bands (ev): -0.9458 -0.9458 0.2212 0.2212 0.4244 0.4244 1.3669 1.3669 4.2707 4.2707 5.3319 5.3319 6.7647 6.7647 6.9901 6.9901 7.5629 7.5629 7.8606 7.8606 8.3225 8.3225 8.7934 8.7934 9.8951 9.8951 10.6449 10.6449 11.6820 11.6820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5646-0.0000 ( 4290 PWs) bands (ev): -2.2995 -2.2995 -1.0822 -1.0822 1.7942 1.7942 2.4801 2.4801 5.1561 5.1561 6.9026 6.9026 7.1338 7.1338 7.1797 7.1797 7.5073 7.5073 7.6827 7.6827 8.4028 8.4028 9.0735 9.0735 9.7905 9.7905 10.6058 10.6058 10.9815 10.9815 11.3306 11.3306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5646 0.2934 ( 4307 PWs) bands (ev): -2.0913 -2.0913 -0.9020 -0.9020 1.8452 1.8452 2.5368 2.5368 5.3398 5.3398 5.6700 5.6700 6.3666 6.3666 7.1274 7.1274 7.4571 7.4571 7.7577 7.7577 8.0027 8.0027 8.6318 8.6318 10.7662 10.7662 10.8800 10.8800 11.4166 11.4166 11.5261 11.5263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5646 0.5868 ( 4319 PWs) bands (ev): -1.4807 -1.4807 -0.3702 -0.3702 1.6883 1.6883 2.3116 2.3116 4.7905 4.7905 5.1053 5.1053 5.7192 5.7192 6.5808 6.5808 7.3372 7.3372 7.7201 7.7201 7.7771 7.7771 7.8877 7.8877 10.0578 10.0578 11.1761 11.1761 11.8926 11.8926 11.9511 11.9511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5646 0.8802 ( 4306 PWs) bands (ev): -0.5134 -0.5134 0.4757 0.4757 0.6928 0.6928 1.5021 1.5021 4.6807 4.6807 5.3308 5.3308 5.5382 5.5382 6.4535 6.4535 6.7009 6.7009 6.9102 6.9102 7.8564 7.8564 7.9165 7.9165 10.0826 10.0826 10.7899 10.7899 12.3551 12.3551 12.4501 12.4501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8649-0.0000 ( 4276 PWs) bands (ev): -1.5639 -1.5639 -0.5836 -0.5836 0.5660 0.5660 2.9258 2.9258 4.2253 4.2253 6.0548 6.0548 6.6072 6.6072 7.0559 7.0559 7.9401 7.9401 8.3652 8.3652 8.6786 8.6786 8.8429 8.8429 10.2450 10.2450 10.5388 10.5388 10.8633 10.8633 11.1679 11.1679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8649 0.2934 ( 4309 PWs) bands (ev): -1.3936 -1.3936 -0.3928 -0.3928 0.7236 0.7236 2.7395 2.7395 4.4420 4.4420 5.8476 5.8476 6.4907 6.4907 6.8865 6.8865 7.2252 7.2252 7.7965 7.7965 7.9236 7.9236 8.3644 8.3644 10.3110 10.3110 10.9992 10.9992 11.2421 11.2421 11.6648 11.6648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8649 0.5868 ( 4314 PWs) bands (ev): -0.8950 -0.8950 0.1574 0.1574 1.1101 1.1101 2.0535 2.0535 4.9877 4.9877 5.3446 5.3446 5.7051 5.7051 5.8313 5.8313 6.7601 6.7601 7.0507 7.0507 7.6057 7.6057 7.6740 7.6740 10.6445 10.6445 11.3841 11.3841 11.6602 11.6603 12.1218 12.1218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8649 0.8802 ( 4331 PWs) bands (ev): -0.1085 -0.1085 0.8269 0.8269 0.9949 0.9949 1.5287 1.5287 4.2414 4.2414 4.6267 4.6267 5.6717 5.6717 5.8425 5.8425 6.4836 6.4836 6.6129 6.6129 7.4563 7.4563 7.5363 7.5363 11.2053 11.2053 11.4994 11.4994 12.2932 12.2932 12.4950 12.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 1.1653-0.0000 ( 4295 PWs) bands (ev): -1.4677 -1.4677 -0.7571 -0.7571 0.5926 0.5926 3.1781 3.1781 4.1767 4.1767 5.6252 5.6252 6.6115 6.6115 6.8796 6.8796 8.1323 8.1323 8.3617 8.3617 8.9126 8.9126 9.3208 9.3208 9.6813 9.6813 10.6397 10.6397 10.9054 10.9054 11.5461 11.5461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9756 0.9756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 1.1653 0.2934 ( 4288 PWs) bands (ev): -1.3029 -1.3029 -0.5684 -0.5684 0.7697 0.7697 2.9279 2.9279 4.3392 4.3392 5.7392 5.7392 6.3523 6.3523 6.4918 6.4918 7.2948 7.2948 8.1090 8.1090 8.1800 8.1800 8.7174 8.7174 10.0718 10.0718 10.9021 10.9021 11.2437 11.2437 11.7847 11.7848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 1.1653 0.5868 ( 4309 PWs) bands (ev): -0.8201 -0.8201 -0.0274 -0.0274 1.2268 1.2268 2.1142 2.1142 4.6724 4.6724 5.0749 5.0749 5.9368 5.9368 6.2823 6.2823 6.7391 6.7391 6.8463 6.8463 7.6801 7.6801 7.8129 7.8129 10.8299 10.8299 11.2473 11.2473 11.6211 11.6212 12.0952 12.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 1.1653 0.8802 ( 4320 PWs) bands (ev): -0.0608 -0.0608 0.6305 0.6305 1.1771 1.1771 1.5297 1.5297 3.9347 3.9347 4.6450 4.6450 5.7828 5.7828 6.2506 6.2506 6.3770 6.3770 6.6921 6.6921 7.3361 7.3361 7.5211 7.5211 11.5141 11.5141 11.7569 11.7569 12.0259 12.0260 12.3910 12.3915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6369 0.0000 ( 4291 PWs) bands (ev): -2.1296 -2.1296 -1.4021 -1.4021 2.1599 2.1599 2.5472 2.5472 4.8080 4.8080 6.2202 6.2202 6.9108 6.9108 7.1780 7.1780 7.6761 7.6761 8.2298 8.2298 8.7701 8.7701 9.2932 9.2932 10.1788 10.1788 10.2953 10.2953 10.5023 10.5023 11.4866 11.4867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6369 0.2934 ( 4300 PWs) bands (ev): -1.9251 -1.9251 -1.2144 -1.2144 2.2136 2.2136 2.5572 2.5572 4.9484 4.9484 5.7146 5.7146 6.0642 6.0642 6.7833 6.7833 7.2726 7.2726 8.3550 8.3550 8.6760 8.6760 8.9759 8.9759 10.1193 10.1193 10.6123 10.6123 11.2496 11.2496 11.7076 11.7076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6369 0.5868 ( 4298 PWs) bands (ev): -1.3259 -1.3259 -0.6626 -0.6626 1.9306 1.9306 2.3152 2.3152 4.5703 4.5703 5.0178 5.0178 5.9325 5.9325 6.6571 6.6571 7.1202 7.1202 7.3114 7.3114 8.1288 8.1288 8.1993 8.1993 10.2062 10.2062 11.0227 11.0227 11.9977 11.9977 12.1896 12.1896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6369 0.8802 ( 4298 PWs) bands (ev): -0.3824 -0.3824 0.1898 0.1898 0.8807 0.8807 1.3844 1.3844 4.7013 4.7013 5.2561 5.2561 6.0564 6.0564 6.5438 6.5438 6.5855 6.5855 7.1672 7.1672 7.2214 7.2214 7.6608 7.6608 10.7606 10.7606 11.4234 11.4234 11.8989 11.8989 12.4569 12.4570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3365 0.0000 ( 4281 PWs) bands (ev): -2.7894 -2.7894 -1.6331 -1.6331 1.6318 1.6318 4.1809 4.1809 5.6183 5.6183 6.7401 6.7401 7.1113 7.1113 7.2282 7.2282 7.3640 7.3640 7.9364 7.9364 8.3830 8.3830 9.7999 9.7999 10.1967 10.1967 10.6374 10.6374 10.8543 10.8543 11.0583 11.0583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3365 0.2934 ( 4288 PWs) bands (ev): -2.5681 -2.5681 -1.4381 -1.4381 1.7461 1.7461 3.8385 3.8385 5.3298 5.3298 5.9151 5.9151 6.4343 6.4343 6.9174 6.9174 7.7847 7.7847 8.3374 8.3374 8.5453 8.5453 9.6107 9.6107 9.8648 9.8648 10.6063 10.6063 11.3435 11.3435 11.5307 11.5308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3365 0.5868 ( 4299 PWs) bands (ev): -1.9155 -1.9155 -0.8629 -0.8629 1.6866 1.6866 2.5376 2.5376 4.3328 4.3328 5.9049 5.9049 6.7124 6.7124 6.9028 6.9028 7.0903 7.0903 8.0603 8.0603 8.4706 8.4706 9.0344 9.0344 10.3069 10.3069 10.6582 10.6582 11.4211 11.4211 11.9860 11.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3365 0.8802 ( 4301 PWs) bands (ev): -0.8673 -0.8673 0.0497 0.0497 0.5124 0.5124 1.2515 1.2515 4.5486 4.5486 5.5746 5.5746 6.6978 6.6978 7.0659 7.0659 7.3786 7.3786 7.7255 7.7255 7.9369 7.9369 8.5111 8.5111 10.2573 10.2573 11.0445 11.0445 11.7236 11.7236 11.8898 11.8899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0361 0.0000 ( 4254 PWs) bands (ev): -3.0594 -3.0594 -1.6174 -1.6174 1.2334 1.2334 5.4114 5.4114 6.0691 6.0691 6.8144 6.8144 6.9392 6.9392 7.3656 7.3656 7.6097 7.6097 7.6818 7.6818 7.7138 7.7138 9.3839 9.3839 10.9136 10.9136 11.1451 11.1451 11.2335 11.2335 11.5389 11.5391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0361 0.2934 ( 4302 PWs) bands (ev): -2.8325 -2.8325 -1.4235 -1.4235 1.3978 1.3978 4.2251 4.2251 5.3482 5.3482 6.7087 6.7087 7.0200 7.0200 7.3990 7.3990 7.6068 7.6068 7.6504 7.6504 8.5100 8.5100 9.8647 9.8647 9.9934 9.9934 10.7174 10.7175 10.8574 10.8574 11.7208 11.7210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1429-0.0361 0.5868 ( 4305 PWs) bands (ev): -2.1631 -2.1631 -0.8491 -0.8491 1.5175 1.5175 2.5048 2.5048 4.0228 4.0228 6.6569 6.6569 7.1725 7.1725 7.4008 7.4008 7.4236 7.4236 7.9635 7.9635 8.9580 8.9580 9.5349 9.5349 9.6364 9.6364 10.4616 10.4616 11.3362 11.3362 11.5936 11.5939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0361 0.8802 ( 4297 PWs) bands (ev): -1.0857 -1.0857 0.0731 0.0731 0.3283 0.3283 1.2700 1.2700 4.1752 4.1752 5.3826 5.3826 7.3174 7.3174 7.4297 7.4297 7.6358 7.6358 8.0084 8.0084 9.1725 9.1725 9.5853 9.5853 10.0554 10.0554 10.2857 10.2857 11.2651 11.2651 11.8929 11.8929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5284-0.0000 ( 4284 PWs) bands (ev): -2.2562 -2.2562 -1.1749 -1.1749 1.9146 1.9146 2.4828 2.4828 5.1031 5.1031 6.4704 6.4704 6.9139 6.9139 7.4374 7.4374 7.6777 7.6777 7.9459 7.9459 8.3367 8.3367 9.1373 9.1373 9.9676 9.9676 10.5868 10.5868 10.6918 10.6918 11.3597 11.3597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5284 0.2934 ( 4306 PWs) bands (ev): -2.0490 -2.0490 -0.9925 -0.9925 1.9598 1.9598 2.5361 2.5361 5.2235 5.2235 5.7885 5.7885 6.1208 6.1208 6.9319 6.9319 7.4728 7.4728 8.0117 8.0117 8.2067 8.2067 8.7252 8.7252 10.5100 10.5100 10.8743 10.8743 11.2261 11.2262 11.5381 11.5381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5284 0.5868 ( 4317 PWs) bands (ev): -1.4413 -1.4413 -0.4552 -0.4552 1.7644 1.7644 2.3127 2.3127 4.8179 4.8179 4.9213 4.9213 5.8815 5.8815 6.6065 6.6065 7.2563 7.2563 7.3784 7.3784 7.9412 7.9412 8.1493 8.1493 10.0311 10.0311 11.1918 11.1918 11.7580 11.7580 12.2553 12.2554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5284 0.8802 ( 4308 PWs) bands (ev): -0.4798 -0.4798 0.3771 0.3771 0.7632 0.7632 1.4703 1.4703 4.7072 4.7072 5.2116 5.2116 5.7672 5.7672 6.4810 6.4810 6.6406 6.6406 7.0176 7.0176 7.5829 7.5829 7.8954 7.8954 10.2790 10.2790 10.9865 10.9865 12.1748 12.1749 12.5080 12.5082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8288-0.0000 ( 4276 PWs) bands (ev): -1.5639 -1.5639 -0.5836 -0.5836 0.5660 0.5660 2.9258 2.9258 4.2253 4.2253 6.0548 6.0548 6.6072 6.6072 7.0559 7.0559 7.9401 7.9401 8.3652 8.3652 8.6786 8.6786 8.8429 8.8429 10.2450 10.2450 10.5388 10.5388 10.8633 10.8633 11.1679 11.1679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8288 0.2934 ( 4309 PWs) bands (ev): -1.3936 -1.3936 -0.3928 -0.3928 0.7236 0.7236 2.7395 2.7395 4.4420 4.4420 5.8476 5.8476 6.4907 6.4907 6.8865 6.8865 7.2252 7.2252 7.7965 7.7965 7.9236 7.9236 8.3644 8.3644 10.3110 10.3110 10.9992 10.9992 11.2421 11.2421 11.6648 11.6648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8288 0.5868 ( 4314 PWs) bands (ev): -0.8950 -0.8950 0.1574 0.1574 1.1101 1.1101 2.0535 2.0535 4.9877 4.9877 5.3446 5.3446 5.7051 5.7051 5.8313 5.8313 6.7601 6.7601 7.0507 7.0507 7.6057 7.6057 7.6740 7.6740 10.6445 10.6445 11.3841 11.3841 11.6602 11.6603 12.1218 12.1219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8288 0.8802 ( 4331 PWs) bands (ev): -0.1085 -0.1085 0.8269 0.8269 0.9949 0.9949 1.5287 1.5287 4.2414 4.2414 4.6267 4.6267 5.6717 5.6717 5.8425 5.8425 6.4836 6.4836 6.6129 6.6129 7.4563 7.4563 7.5363 7.5363 11.2053 11.2053 11.4994 11.4994 12.2932 12.2932 12.4950 12.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.1291-0.0000 ( 4286 PWs) bands (ev): -1.4376 -1.4376 -0.8038 -0.8038 0.5938 0.5938 3.3484 3.3484 3.9596 3.9596 5.8124 5.8124 6.5779 6.5779 6.6401 6.6401 8.1175 8.1175 8.5270 8.5270 8.8841 8.8841 9.4891 9.4891 9.5457 9.5457 10.7853 10.7854 10.9089 10.9089 11.5643 11.5643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 1.1291 0.2934 ( 4286 PWs) bands (ev): -1.2749 -1.2749 -0.6145 -0.6145 0.7754 0.7754 3.0124 3.0124 4.2156 4.2156 6.0389 6.0389 6.1073 6.1073 6.3646 6.3646 7.3003 7.3003 8.1446 8.1446 8.4294 8.4294 8.5852 8.5852 10.1184 10.1184 10.9956 10.9956 11.3530 11.3530 11.4643 11.4643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.1291 0.5868 ( 4313 PWs) bands (ev): -0.7977 -0.7977 -0.0722 -0.0722 1.2482 1.2482 2.1338 2.1338 4.6228 4.6228 5.0215 5.0215 5.9427 5.9427 6.3307 6.3307 6.8240 6.8240 6.8579 6.8579 7.6297 7.6297 7.8232 7.8232 10.9659 10.9659 11.2967 11.2967 11.6143 11.6143 11.7800 11.7800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.1291 0.8802 ( 4320 PWs) bands (ev): -0.0472 -0.0472 0.5960 0.5960 1.2069 1.2069 1.5298 1.5298 3.8738 3.8738 4.6456 4.6456 5.8601 5.8601 6.1645 6.1645 6.5073 6.5073 6.6648 6.6648 7.3442 7.3442 7.5075 7.5075 11.5380 11.5380 11.8063 11.8063 12.0919 12.0919 12.1575 12.1575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.4295-0.0000 ( 4284 PWs) bands (ev): -1.9295 -1.9295 -1.6743 -1.6743 2.2649 2.2649 2.7653 2.7653 4.4048 4.4048 6.3712 6.3712 6.8098 6.8098 6.9195 6.9195 7.6817 7.6817 8.3096 8.3096 9.2301 9.2301 9.4523 9.4523 10.0229 10.0229 10.2127 10.2127 10.3912 10.3912 11.5975 11.5975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.4295 0.2934 ( 4295 PWs) bands (ev): -1.7294 -1.7294 -1.4806 -1.4806 2.3648 2.3648 2.6666 2.6666 4.6398 4.6398 5.5896 5.5896 6.1970 6.1970 6.7956 6.7956 7.0461 7.0461 8.6489 8.6489 8.8318 8.8318 9.3462 9.3462 9.7205 9.7205 10.5995 10.5995 11.2844 11.2844 11.5750 11.5750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6916 0.6916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.4295 0.5868 ( 4295 PWs) bands (ev): -1.1443 -1.1443 -0.9098 -0.9098 2.0633 2.0633 2.3172 2.3172 4.3751 4.3751 5.2523 5.2523 5.6875 5.6875 6.7916 6.7916 6.9753 6.9753 7.5509 7.5509 7.9464 7.9464 8.2975 8.2975 10.4822 10.4822 11.0579 11.0579 11.6205 11.6205 12.1999 12.1999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.4295 0.8802 ( 4305 PWs) bands (ev): -0.2367 -0.2367 -0.0103 -0.0103 0.9895 0.9895 1.2838 1.2838 4.6601 4.6601 5.4354 5.4354 6.2334 6.2334 6.4311 6.4311 6.6713 6.6713 7.0483 7.0483 7.2083 7.2083 7.4763 7.4763 11.2888 11.2888 11.7301 11.7301 11.7860 11.7860 12.1400 12.1401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3727 0.0000 ( 4285 PWs) bands (ev): -2.6083 -2.6083 -1.9530 -1.9530 2.0524 2.0524 4.1605 4.1605 4.9630 4.9630 6.8068 6.8068 7.1683 7.1683 7.2756 7.2756 7.3344 7.3344 7.7844 7.7844 8.9516 8.9516 10.0321 10.0321 10.2480 10.2480 10.3986 10.3986 10.6027 10.6027 10.8012 10.8012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3727 0.2934 ( 4284 PWs) bands (ev): -2.3915 -2.3915 -1.7476 -1.7476 2.1139 2.1139 3.8449 3.8449 4.9736 4.9736 5.8872 5.8872 6.2124 6.2124 6.9568 6.9568 7.7835 7.7835 8.4448 8.4448 8.9879 8.9879 9.4466 9.4466 9.9821 9.9821 10.4516 10.4516 11.1484 11.1484 11.6242 11.6243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3727 0.5868 ( 4300 PWs) bands (ev): -1.7517 -1.7517 -1.1439 -1.1439 1.8781 1.8781 2.4771 2.4771 4.6659 4.6659 5.6626 5.6626 6.2363 6.2363 7.0870 7.0870 7.3323 7.3323 7.8904 7.8904 8.3016 8.3016 9.2848 9.2848 10.0523 10.0523 10.8859 10.8859 11.5550 11.5550 11.8012 11.8013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3727 0.8802 ( 4300 PWs) bands (ev): -0.7213 -0.7213 -0.1887 -0.1887 0.6530 0.6530 1.0628 1.0628 5.0220 5.0220 5.9516 5.9516 6.5275 6.5275 6.9002 6.9002 7.1518 7.1518 7.5603 7.5603 7.6186 7.6186 8.4065 8.4065 10.4399 10.4400 11.2145 11.2145 11.8640 11.8641 12.0129 12.0129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0723-0.0000 ( 4272 PWs) bands (ev): -2.9143 -2.9143 -1.9325 -1.9325 1.6451 1.6451 5.3210 5.3210 5.4411 5.4411 6.7771 6.7771 6.9792 6.9792 7.3453 7.3453 7.5351 7.5351 7.8135 7.8135 8.1946 8.1946 9.3650 9.3650 10.8901 10.8901 11.1541 11.1541 11.2025 11.2025 11.2740 11.2740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0723 0.2934 ( 4295 PWs) bands (ev): -2.6910 -2.6910 -1.7267 -1.7267 1.7683 1.7683 4.2306 4.2306 5.1526 5.1526 6.2795 6.2795 6.9822 6.9822 7.3351 7.3351 7.6976 7.6976 7.8697 7.8697 8.7520 8.7520 9.7635 9.7635 9.8067 9.8067 10.7980 10.7980 11.0677 11.0677 11.6778 11.6784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0870 0.0870 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0723 0.5868 ( 4295 PWs) bands (ev): -2.0321 -2.0321 -1.1201 -1.1201 1.7146 1.7146 2.4572 2.4572 4.2776 4.2776 6.3901 6.3901 7.0364 7.0364 7.4502 7.4502 7.4921 7.4921 7.9417 7.9417 8.7011 8.7011 9.1260 9.1260 10.0499 10.0499 10.5240 10.5240 11.3337 11.3337 11.5331 11.5331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0723 0.8802 ( 4290 PWs) bands (ev): -0.9698 -0.9698 -0.1523 -0.1523 0.4376 0.4376 1.0966 1.0966 4.6006 4.6006 5.7779 5.7779 7.0233 7.0233 7.3677 7.3677 7.5561 7.5561 7.7308 7.7308 8.8341 8.8341 9.3175 9.3175 9.8241 9.8241 10.2587 10.2587 11.4687 11.4687 12.1068 12.1069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2281-0.0000 ( 4281 PWs) bands (ev): -2.7894 -2.7894 -1.6331 -1.6331 1.6318 1.6318 4.1809 4.1809 5.6183 5.6183 6.7401 6.7401 7.1113 7.1113 7.2282 7.2282 7.3640 7.3640 7.9364 7.9364 8.3830 8.3830 9.7999 9.7999 10.1967 10.1967 10.6375 10.6375 10.8543 10.8544 11.0583 11.0583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2281 0.2934 ( 4288 PWs) bands (ev): -2.5681 -2.5681 -1.4381 -1.4381 1.7461 1.7461 3.8385 3.8385 5.3298 5.3298 5.9151 5.9151 6.4343 6.4343 6.9174 6.9174 7.7847 7.7847 8.3374 8.3374 8.5453 8.5453 9.6107 9.6107 9.8648 9.8648 10.6063 10.6063 11.3435 11.3435 11.5307 11.5307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2281 0.5868 ( 4299 PWs) bands (ev): -1.9155 -1.9155 -0.8629 -0.8629 1.6866 1.6866 2.5376 2.5376 4.3328 4.3328 5.9049 5.9049 6.7124 6.7124 6.9028 6.9028 7.0903 7.0903 8.0603 8.0603 8.4706 8.4706 9.0344 9.0344 10.3069 10.3069 10.6582 10.6582 11.4211 11.4211 11.9860 11.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2281 0.8802 ( 4301 PWs) bands (ev): -0.8673 -0.8673 0.0497 0.0497 0.5124 0.5124 1.2515 1.2515 4.5486 4.5486 5.5746 5.5746 6.6978 6.6978 7.0659 7.0659 7.3786 7.3786 7.7255 7.7255 7.9369 7.9369 8.5111 8.5111 10.2573 10.2573 11.0445 11.0445 11.7236 11.7236 11.8898 11.8899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.7926-0.0000 ( 4284 PWs) bands (ev): -1.5249 -1.5249 -0.6593 -0.6593 0.5826 0.5826 2.9932 2.9932 4.3238 4.3238 5.6423 5.6423 6.6106 6.6106 7.2019 7.2019 8.0434 8.0434 8.2126 8.2126 8.8716 8.8716 9.0032 9.0032 9.9628 9.9628 10.5132 10.5132 10.8832 10.8832 11.4453 11.4454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.7926 0.2934 ( 4295 PWs) bands (ev): -1.3567 -1.3567 -0.4702 -0.4702 0.7492 0.7492 2.8009 2.8009 4.4710 4.4710 5.6754 5.6754 6.3570 6.3570 6.8672 6.8672 7.2713 7.2713 7.7999 7.7999 8.0785 8.0785 8.6249 8.6249 10.1201 10.1201 10.9453 10.9453 11.1602 11.1602 11.8041 11.8041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7926 0.5868 ( 4307 PWs) bands (ev): -0.8642 -0.8642 0.0730 0.0730 1.1688 1.1688 2.0770 2.0770 4.8117 4.8117 5.2089 5.2089 5.8716 5.8716 6.0504 6.0504 6.7592 6.7592 6.8496 6.8496 7.6856 7.6856 7.7727 7.7727 10.6588 10.6588 11.3191 11.3191 11.6297 11.6297 12.2994 12.2994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.7926 0.8802 ( 4331 PWs) bands (ev): -0.0885 -0.0885 0.7189 0.7189 1.0973 1.0973 1.5292 1.5292 4.0888 4.0888 4.6400 4.6400 5.6868 5.6868 6.1039 6.1039 6.3821 6.3821 6.6792 6.6792 7.3665 7.3665 7.5458 7.5458 11.3457 11.3457 11.6294 11.6294 12.1420 12.1421 12.5523 12.5523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 1.0930-0.0000 ( 4295 PWs) bands (ev): -1.4677 -1.4677 -0.7571 -0.7571 0.5926 0.5926 3.1781 3.1781 4.1767 4.1767 5.6252 5.6252 6.6115 6.6115 6.8796 6.8796 8.1323 8.1323 8.3617 8.3617 8.9126 8.9126 9.3208 9.3208 9.6813 9.6813 10.6397 10.6397 10.9054 10.9054 11.5461 11.5461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9756 0.9756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0930 0.2934 ( 4288 PWs) bands (ev): -1.3029 -1.3029 -0.5684 -0.5684 0.7697 0.7697 2.9279 2.9279 4.3392 4.3392 5.7392 5.7392 6.3523 6.3523 6.4918 6.4918 7.2948 7.2948 8.1090 8.1090 8.1800 8.1800 8.7174 8.7174 10.0718 10.0718 10.9021 10.9021 11.2437 11.2437 11.7848 11.7849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 1.0930 0.5868 ( 4309 PWs) bands (ev): -0.8201 -0.8201 -0.0274 -0.0274 1.2268 1.2268 2.1142 2.1142 4.6724 4.6724 5.0749 5.0749 5.9368 5.9368 6.2823 6.2823 6.7391 6.7391 6.8463 6.8463 7.6801 7.6801 7.8129 7.8129 10.8299 10.8299 11.2473 11.2473 11.6211 11.6211 12.0952 12.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 1.0930 0.8802 ( 4320 PWs) bands (ev): -0.0608 -0.0608 0.6305 0.6305 1.1771 1.1771 1.5297 1.5297 3.9347 3.9347 4.6450 4.6450 5.7828 5.7828 6.2506 6.2506 6.3770 6.3770 6.6921 6.6921 7.3361 7.3361 7.5211 7.5211 11.5141 11.5141 11.7569 11.7569 12.0259 12.0259 12.3905 12.3909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 1.3933-0.0000 ( 4284 PWs) bands (ev): -1.9295 -1.9295 -1.6743 -1.6743 2.2649 2.2649 2.7653 2.7653 4.4048 4.4048 6.3712 6.3712 6.8098 6.8098 6.9195 6.9195 7.6817 7.6817 8.3096 8.3096 9.2301 9.2301 9.4523 9.4523 10.0229 10.0229 10.2127 10.2127 10.3912 10.3912 11.5975 11.5975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 1.3933 0.2934 ( 4295 PWs) bands (ev): -1.7294 -1.7294 -1.4806 -1.4806 2.3648 2.3648 2.6666 2.6666 4.6398 4.6398 5.5896 5.5896 6.1970 6.1970 6.7956 6.7956 7.0461 7.0461 8.6489 8.6489 8.8318 8.8318 9.3462 9.3462 9.7205 9.7205 10.5995 10.5995 11.2844 11.2844 11.5750 11.5750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6916 0.6916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.3933 0.5868 ( 4295 PWs) bands (ev): -1.1443 -1.1443 -0.9098 -0.9098 2.0633 2.0633 2.3172 2.3172 4.3751 4.3751 5.2523 5.2523 5.6875 5.6875 6.7916 6.7916 6.9753 6.9753 7.5509 7.5509 7.9464 7.9464 8.2975 8.2975 10.4822 10.4822 11.0579 11.0579 11.6205 11.6205 12.1998 12.1999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 1.3933 0.8802 ( 4305 PWs) bands (ev): -0.2367 -0.2367 -0.0103 -0.0103 0.9895 0.9895 1.2838 1.2838 4.6601 4.6601 5.4354 5.4354 6.2334 6.2334 6.4311 6.4311 6.6713 6.6713 7.0483 7.0483 7.2083 7.2083 7.4763 7.4763 11.2888 11.2888 11.7301 11.7301 11.7860 11.7860 12.1399 12.1401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.6937-0.0000 ( 4290 PWs) bands (ev): -2.4371 -2.4371 -2.1793 -2.1793 2.2723 2.2723 4.1436 4.1436 4.6765 4.6765 6.8521 6.8521 7.2057 7.2057 7.2779 7.2779 7.3165 7.3165 7.7104 7.7104 9.1991 9.1991 10.1912 10.1912 10.2628 10.2628 10.3160 10.3160 10.3872 10.3872 10.7587 10.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 1.6937 0.2934 ( 4290 PWs) bands (ev): -2.2269 -2.2269 -1.9651 -1.9651 2.2967 2.2967 3.8463 3.8463 4.7773 4.7773 5.9908 5.9908 6.0265 6.0265 6.9957 6.9957 7.7484 7.7484 8.5530 8.5530 9.2225 9.2225 9.2596 9.2596 10.1695 10.1695 10.2625 10.2625 11.0908 11.0908 11.6279 11.6280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 1.6937 0.5868 ( 4296 PWs) bands (ev): -1.6038 -1.6038 -1.3390 -1.3390 1.9755 1.9755 2.4272 2.4272 5.0848 5.0848 5.2661 5.2661 6.0558 6.0558 7.1447 7.1447 7.6556 7.6556 7.7759 7.7759 8.0459 8.0459 9.5907 9.5907 9.7278 9.7278 11.1569 11.1569 11.5273 11.5274 11.7197 11.7198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5680 0.5680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.6937 0.8802 ( 4295 PWs) bands (ev): -0.5907 -0.5907 -0.3566 -0.3566 0.8013 0.8013 0.8922 0.8922 5.4003 5.4003 6.0257 6.0257 6.3859 6.3859 6.8243 6.8243 7.0314 7.0314 7.3902 7.3902 7.5654 7.5654 8.4399 8.4399 10.4052 10.4052 11.2607 11.2607 11.9650 11.9653 12.1074 12.1089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1084-0.0000 ( 4258 PWs) bands (ev): -2.7060 -2.7060 -2.2555 -2.2555 2.0112 2.0112 4.8094 4.8094 5.4622 5.4622 6.7442 6.7442 7.0359 7.0359 7.3189 7.3189 7.4602 7.4602 7.9169 7.9169 8.3056 8.3056 9.6189 9.6189 10.8733 10.8733 10.9211 10.9211 11.2490 11.2490 11.2997 11.2997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1084 0.2934 ( 4275 PWs) bands (ev): -2.4901 -2.4901 -2.0376 -2.0376 2.0867 2.0867 4.1832 4.1832 5.0364 5.0364 5.9618 5.9618 6.9576 6.9576 7.2937 7.2937 7.7690 7.7690 8.0793 8.0793 8.7970 8.7970 9.6979 9.6979 9.8277 9.8277 10.8297 10.8297 10.9935 10.9935 11.4872 11.4873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9222 0.9222 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1084 0.5868 ( 4286 PWs) bands (ev): -1.8515 -1.8515 -1.3979 -1.3979 1.8926 1.8926 2.3598 2.3598 4.7297 4.7297 5.6727 5.6727 7.4045 7.4045 7.4916 7.4916 7.5741 7.5741 7.9300 7.9300 8.4987 8.4987 8.6168 8.6168 10.4847 10.4847 10.5629 10.5629 11.1309 11.1309 11.5604 11.5604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1084 0.8802 ( 4291 PWs) bands (ev): -0.8144 -0.8144 -0.3850 -0.3850 0.5870 0.5870 0.8956 0.8956 5.1206 5.1206 6.1867 6.1867 6.4796 6.4796 7.2615 7.2615 7.4232 7.4232 7.6932 7.6932 8.5577 8.5577 9.1666 9.1666 9.6478 9.6478 10.2768 10.2768 11.7055 11.7055 11.9565 11.9565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.1919-0.0000 ( 4285 PWs) bands (ev): -2.6083 -2.6083 -1.9530 -1.9530 2.0524 2.0524 4.1605 4.1605 4.9630 4.9630 6.8068 6.8068 7.1683 7.1683 7.2756 7.2756 7.3344 7.3344 7.7844 7.7844 8.9516 8.9516 10.0321 10.0321 10.2480 10.2480 10.3986 10.3986 10.6027 10.6027 10.8012 10.8012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.1919 0.2934 ( 4284 PWs) bands (ev): -2.3915 -2.3915 -1.7476 -1.7476 2.1139 2.1139 3.8449 3.8449 4.9736 4.9736 5.8872 5.8872 6.2124 6.2124 6.9568 6.9568 7.7835 7.7835 8.4448 8.4448 8.9879 8.9879 9.4466 9.4466 9.9821 9.9821 10.4516 10.4516 11.1484 11.1484 11.6242 11.6243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.1919 0.5868 ( 4300 PWs) bands (ev): -1.7517 -1.7517 -1.1439 -1.1439 1.8781 1.8781 2.4771 2.4771 4.6659 4.6659 5.6626 5.6626 6.2363 6.2363 7.0870 7.0870 7.3323 7.3323 7.8904 7.8904 8.3016 8.3016 9.2848 9.2848 10.0523 10.0523 10.8859 10.8859 11.5550 11.5550 11.8012 11.8012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.1919 0.8802 ( 4300 PWs) bands (ev): -0.7213 -0.7213 -0.1887 -0.1887 0.6530 0.6530 1.0628 1.0628 5.0220 5.0220 5.9516 5.9516 6.5275 6.5275 6.9002 6.9002 7.1518 7.1518 7.5603 7.5603 7.6186 7.6186 8.4065 8.4065 10.4399 10.4399 11.2145 11.2145 11.8640 11.8641 12.0129 12.0130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4923-0.0000 ( 4291 PWs) bands (ev): -2.1296 -2.1296 -1.4021 -1.4021 2.1599 2.1599 2.5472 2.5472 4.8080 4.8080 6.2202 6.2202 6.9108 6.9108 7.1780 7.1780 7.6761 7.6761 8.2298 8.2298 8.7701 8.7701 9.2932 9.2932 10.1788 10.1788 10.2953 10.2953 10.5023 10.5023 11.4867 11.4867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4923 0.2934 ( 4300 PWs) bands (ev): -1.9251 -1.9251 -1.2144 -1.2144 2.2136 2.2136 2.5572 2.5572 4.9484 4.9484 5.7146 5.7146 6.0642 6.0642 6.7833 6.7833 7.2726 7.2726 8.3550 8.3550 8.6760 8.6760 8.9759 8.9759 10.1193 10.1193 10.6123 10.6123 11.2496 11.2496 11.7076 11.7076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4923 0.5868 ( 4298 PWs) bands (ev): -1.3259 -1.3259 -0.6626 -0.6626 1.9306 1.9306 2.3152 2.3152 4.5703 4.5703 5.0178 5.0178 5.9325 5.9325 6.6571 6.6571 7.1202 7.1202 7.3114 7.3114 8.1288 8.1288 8.1993 8.1993 10.2062 10.2062 11.0227 11.0227 11.9977 11.9977 12.1896 12.1896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4923 0.8802 ( 4298 PWs) bands (ev): -0.3824 -0.3824 0.1898 0.1898 0.8807 0.8807 1.3844 1.3844 4.7013 4.7013 5.2561 5.2561 6.0564 6.0564 6.5438 6.5438 6.5855 6.5855 7.1672 7.1672 7.2214 7.2214 7.6608 7.6608 10.7606 10.7606 11.4234 11.4234 11.8989 11.8990 12.4570 12.4572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7315 ev ! total energy = -67.01111339 Ry Harris-Foulkes estimate = -67.01111339 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 27.90147219 Ry hartree contribution = 0.74258776 Ry xc contribution = -39.94714010 Ry ewald contribution = -55.70796148 Ry smearing contrib. (-TS) = -0.00007176 Ry convergence has been achieved in 9 iterations Writing output data file ZrGe2.save init_run : 4.08s CPU 4.20s WALL ( 1 calls) electrons : 72.78s CPU 74.18s WALL ( 1 calls) Called by init_run: wfcinit : 3.85s CPU 3.93s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 64.14s CPU 65.41s WALL ( 10 calls) sum_band : 8.53s CPU 8.63s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.04s CPU 0.05s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.13s WALL ( 2100 calls) cegterg : 62.50s CPU 63.49s WALL ( 1000 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.28s WALL ( 1000 calls) addusdens : 0.02s CPU 0.02s WALL ( 10 calls) Called by *egterg: h_psi : 47.06s CPU 47.81s WALL ( 4518 calls) s_psi : 0.88s CPU 0.82s WALL ( 4518 calls) g_psi : 0.10s CPU 0.09s WALL ( 3418 calls) cdiaghg : 13.62s CPU 14.02s WALL ( 4318 calls) cegterg:over : 1.46s CPU 1.39s WALL ( 3418 calls) cegterg:upda : 1.22s CPU 1.25s WALL ( 3418 calls) cegterg:last : 0.47s CPU 0.45s WALL ( 1014 calls) cdiaghg:chol : 0.78s CPU 0.79s WALL ( 4318 calls) cdiaghg:inve : 0.29s CPU 0.29s WALL ( 4318 calls) cdiaghg:para : 0.77s CPU 0.87s WALL ( 8636 calls) Called by h_psi: h_psi:vloc : 44.18s CPU 44.80s WALL ( 4518 calls) h_psi:vnl : 2.80s CPU 2.93s WALL ( 4518 calls) add_vuspsi : 1.19s CPU 1.19s WALL ( 4518 calls) General routines calbec : 2.05s CPU 2.20s WALL ( 5518 calls) fft : 0.03s CPU 0.04s WALL ( 192 calls) fftw : 48.40s CPU 49.24s WALL ( 455764 calls) Parallel routines fft_scatter : 13.50s CPU 14.01s WALL ( 455956 calls) PWSCF : 1m20.10s CPU 1m24.14s WALL This run was terminated on: 19: 5:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=