Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:13:24 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 29 19 6 603 326 67 Max 30 20 7 606 343 70 Sum 1051 709 249 21769 11993 2491 bravais-lattice index = 14 lattice parameter (alat) = 7.1681 a.u. unit-cell volume = 283.5234 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.168092 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Ca 10.00 40.07800 Ca( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 150 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1325825 0.0765466), wk = 0.0078125 k( 7) = ( 0.0000000 0.1325825 0.2296397), wk = 0.0078125 k( 8) = ( 0.0000000 0.1325825 0.3827328), wk = 0.0078125 k( 9) = ( 0.0000000 0.1325825 0.5358259), wk = 0.0078125 k( 10) = ( 0.0000000 0.2651650 0.1530931), wk = 0.0078125 k( 11) = ( 0.0000000 0.2651650 0.3061862), wk = 0.0078125 k( 12) = ( 0.0000000 0.2651650 0.4592793), wk = 0.0078125 k( 13) = ( 0.0000000 0.2651650 0.6123724), wk = 0.0039062 k( 14) = ( 0.0000000 0.2651650 -0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.3977476 0.2296397), wk = 0.0078125 k( 16) = ( 0.0000000 0.3977476 0.3827328), wk = 0.0078125 k( 17) = ( 0.0000000 0.3977476 0.5358259), wk = 0.0078125 k( 18) = ( 0.0000000 0.3977476 -0.0765466), wk = 0.0078125 k( 19) = ( 0.0000000 -0.5303301 -0.3061862), wk = 0.0039062 k( 20) = ( 0.0000000 -0.5303301 -0.1530931), wk = 0.0078125 k( 21) = ( 0.0000000 -0.5303301 0.0000000), wk = 0.0039062 k( 22) = ( 0.1250000 0.0441942 0.0765466), wk = 0.0078125 k( 23) = ( 0.1250000 0.0441942 0.2296397), wk = 0.0078125 k( 24) = ( 0.1250000 0.0441942 0.3827328), wk = 0.0078125 k( 25) = ( 0.1250000 0.0441942 0.5358259), wk = 0.0078125 k( 26) = ( 0.1250000 0.1767767 0.1530931), wk = 0.0078125 k( 27) = ( 0.1250000 0.1767767 0.3061862), wk = 0.0078125 k( 28) = ( 0.1250000 0.1767767 0.4592793), wk = 0.0078125 k( 29) = ( 0.1250000 0.1767767 0.6123724), wk = 0.0039062 k( 30) = ( 0.1250000 0.1767767 -0.0000000), wk = 0.0039062 k( 31) = ( 0.1250000 0.3093592 0.2296397), wk = 0.0078125 k( 32) = ( 0.1250000 0.3093592 0.3827328), wk = 0.0078125 k( 33) = ( 0.1250000 0.3093592 0.5358259), wk = 0.0078125 k( 34) = ( 0.1250000 0.3093592 -0.0765466), wk = 0.0078125 k( 35) = ( 0.1250000 0.4419417 0.3061862), wk = 0.0078125 k( 36) = ( 0.1250000 0.4419417 0.4592793), wk = 0.0078125 k( 37) = ( 0.1250000 0.4419417 0.6123724), wk = 0.0039062 k( 38) = ( 0.1250000 0.4419417 -0.1530931), wk = 0.0078125 k( 39) = ( 0.1250000 0.4419417 -0.0000000), wk = 0.0039062 k( 40) = ( 0.1250000 -0.4861359 -0.2296397), wk = 0.0078125 k( 41) = ( 0.1250000 -0.4861359 -0.0765466), wk = 0.0078125 k( 42) = ( 0.1250000 -0.4861359 -0.8420121), wk = 0.0078125 k( 43) = ( 0.1250000 -0.4861359 -0.6889190), wk = 0.0078125 k( 44) = ( 0.1250000 -0.3535534 -0.1530931), wk = 0.0078125 k( 45) = ( 0.1250000 -0.3535534 0.0000000), wk = 0.0039062 k( 46) = ( 0.1250000 -0.3535534 0.3061862), wk = 0.0078125 k( 47) = ( 0.1250000 -0.3535534 -0.7654655), wk = 0.0078125 k( 48) = ( 0.1250000 -0.3535534 -0.6123724), wk = 0.0039062 k( 49) = ( 0.1250000 -0.2209709 -0.0765466), wk = 0.0078125 k( 50) = ( 0.1250000 -0.2209709 0.2296397), wk = 0.0078125 k( 51) = ( 0.1250000 -0.2209709 0.3827328), wk = 0.0078125 k( 52) = ( 0.1250000 -0.2209709 -0.6889190), wk = 0.0078125 k( 53) = ( 0.1250000 -0.0883883 0.0000000), wk = 0.0039062 k( 54) = ( 0.1250000 -0.0883883 0.1530931), wk = 0.0078125 k( 55) = ( 0.1250000 -0.0883883 0.3061862), wk = 0.0078125 k( 56) = ( 0.1250000 -0.0883883 0.4592793), wk = 0.0078125 k( 57) = ( 0.1250000 -0.0883883 -0.6123724), wk = 0.0039062 k( 58) = ( 0.2500000 0.0883883 0.1530931), wk = 0.0078125 k( 59) = ( 0.2500000 0.0883883 0.3061862), wk = 0.0078125 k( 60) = ( 0.2500000 0.0883883 0.4592793), wk = 0.0078125 k( 61) = ( 0.2500000 0.0883883 0.6123724), wk = 0.0039062 k( 62) = ( 0.2500000 0.0883883 -0.0000000), wk = 0.0039062 k( 63) = ( 0.2500000 0.2209709 0.2296397), wk = 0.0078125 k( 64) = ( 0.2500000 0.2209709 0.3827328), wk = 0.0078125 k( 65) = ( 0.2500000 0.2209709 0.5358259), wk = 0.0078125 k( 66) = ( 0.2500000 0.2209709 -0.0765466), wk = 0.0078125 k( 67) = ( 0.2500000 0.3535534 0.3061862), wk = 0.0078125 k( 68) = ( 0.2500000 0.3535534 0.4592793), wk = 0.0078125 k( 69) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0039062 k( 70) = ( 0.2500000 0.3535534 -0.1530931), wk = 0.0078125 k( 71) = ( 0.2500000 0.3535534 -0.0000000), wk = 0.0039062 k( 72) = ( 0.2500000 0.4861359 0.3827328), wk = 0.0078125 k( 73) = ( 0.2500000 0.4861359 0.5358259), wk = 0.0078125 k( 74) = ( 0.2500000 0.4861359 -0.2296397), wk = 0.0078125 k( 75) = ( 0.2500000 0.4861359 -0.0765466), wk = 0.0078125 k( 76) = ( 0.2500000 -0.4419417 -0.1530931), wk = 0.0078125 k( 77) = ( 0.2500000 -0.4419417 0.0000000), wk = 0.0039062 k( 78) = ( 0.2500000 -0.4419417 0.3061862), wk = 0.0078125 k( 79) = ( 0.2500000 -0.4419417 -0.7654655), wk = 0.0078125 k( 80) = ( 0.2500000 -0.4419417 -0.6123724), wk = 0.0039062 k( 81) = ( 0.2500000 -0.3093592 -0.0765466), wk = 0.0078125 k( 82) = ( 0.2500000 -0.3093592 0.2296397), wk = 0.0078125 k( 83) = ( 0.2500000 -0.3093592 0.3827328), wk = 0.0078125 k( 84) = ( 0.2500000 -0.3093592 -0.6889190), wk = 0.0078125 k( 85) = ( 0.2500000 -0.1767767 0.0000000), wk = 0.0039062 k( 86) = ( 0.2500000 -0.1767767 0.1530931), wk = 0.0078125 k( 87) = ( 0.2500000 -0.1767767 0.3061862), wk = 0.0078125 k( 88) = ( 0.2500000 -0.1767767 0.4592793), wk = 0.0078125 k( 89) = ( 0.2500000 -0.1767767 -0.6123724), wk = 0.0039062 k( 90) = ( 0.2500000 -0.0441942 0.0765466), wk = 0.0078125 k( 91) = ( 0.2500000 -0.0441942 0.2296397), wk = 0.0078125 k( 92) = ( 0.2500000 -0.0441942 0.3827328), wk = 0.0078125 k( 93) = ( 0.2500000 -0.0441942 0.5358259), wk = 0.0078125 k( 94) = ( 0.3750000 0.1325825 0.2296397), wk = 0.0078125 k( 95) = ( 0.3750000 0.1325825 0.3827328), wk = 0.0078125 k( 96) = ( 0.3750000 0.1325825 0.5358259), wk = 0.0078125 k( 97) = ( 0.3750000 0.1325825 -0.0765466), wk = 0.0078125 k( 98) = ( 0.3750000 0.2651650 0.3061862), wk = 0.0078125 k( 99) = ( 0.3750000 0.2651650 0.4592793), wk = 0.0078125 k( 100) = ( 0.3750000 0.2651650 0.6123724), wk = 0.0039062 k( 101) = ( 0.3750000 0.2651650 -0.1530931), wk = 0.0078125 k( 102) = ( 0.3750000 0.2651650 -0.0000000), wk = 0.0039062 k( 103) = ( 0.3750000 0.3977476 0.3827328), wk = 0.0078125 k( 104) = ( 0.3750000 0.3977476 0.5358259), wk = 0.0078125 k( 105) = ( 0.3750000 0.3977476 -0.2296397), wk = 0.0078125 k( 106) = ( 0.3750000 0.3977476 -0.0765466), wk = 0.0078125 k( 107) = ( 0.3750000 0.5303301 0.4592793), wk = 0.0078125 k( 108) = ( 0.3750000 0.5303301 0.6123724), wk = 0.0039062 k( 109) = ( 0.3750000 0.5303301 0.9185587), wk = 0.0078125 k( 110) = ( 0.3750000 0.5303301 -0.1530931), wk = 0.0078125 k( 111) = ( 0.3750000 0.5303301 -0.0000000), wk = 0.0039062 k( 112) = ( 0.3750000 -0.3977476 -0.0765466), wk = 0.0078125 k( 113) = ( 0.3750000 -0.3977476 0.2296397), wk = 0.0078125 k( 114) = ( 0.3750000 -0.3977476 0.3827328), wk = 0.0078125 k( 115) = ( 0.3750000 -0.3977476 -0.6889190), wk = 0.0078125 k( 116) = ( 0.3750000 -0.2651650 0.0000000), wk = 0.0039062 k( 117) = ( 0.3750000 -0.2651650 0.1530931), wk = 0.0078125 k( 118) = ( 0.3750000 -0.2651650 0.3061862), wk = 0.0078125 k( 119) = ( 0.3750000 -0.2651650 0.4592793), wk = 0.0078125 k( 120) = ( 0.3750000 -0.2651650 -0.6123724), wk = 0.0039062 k( 121) = ( 0.3750000 -0.1325825 0.0765466), wk = 0.0078125 k( 122) = ( 0.3750000 -0.1325825 0.2296397), wk = 0.0078125 k( 123) = ( 0.3750000 -0.1325825 0.3827328), wk = 0.0078125 k( 124) = ( 0.3750000 -0.1325825 0.5358259), wk = 0.0078125 k( 125) = ( 0.3750000 -0.0000000 0.1530931), wk = 0.0078125 k( 126) = ( 0.3750000 -0.0000000 0.3061862), wk = 0.0078125 k( 127) = ( 0.3750000 -0.0000000 0.4592793), wk = 0.0078125 k( 128) = ( 0.3750000 -0.0000000 0.6123724), wk = 0.0039062 k( 129) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0039062 k( 130) = ( -0.5000000 -0.1767767 -0.3061862), wk = 0.0039062 k( 131) = ( -0.5000000 -0.1767767 -0.1530931), wk = 0.0078125 k( 132) = ( -0.5000000 -0.1767767 0.0000000), wk = 0.0039062 k( 133) = ( -0.5000000 -0.0441942 -0.2296397), wk = 0.0078125 k( 134) = ( -0.5000000 -0.0441942 -0.0765466), wk = 0.0078125 k( 135) = ( -0.5000000 -0.0441942 -0.8420121), wk = 0.0078125 k( 136) = ( -0.5000000 -0.0441942 -0.6889190), wk = 0.0078125 k( 137) = ( -0.5000000 0.0883883 -0.1530931), wk = 0.0078125 k( 138) = ( -0.5000000 0.0883883 0.0000000), wk = 0.0039062 k( 139) = ( -0.5000000 0.0883883 0.3061862), wk = 0.0078125 k( 140) = ( -0.5000000 0.0883883 -0.7654655), wk = 0.0078125 k( 141) = ( -0.5000000 0.0883883 -0.6123724), wk = 0.0039062 k( 142) = ( -0.5000000 0.2209709 -0.0765466), wk = 0.0078125 k( 143) = ( -0.5000000 0.2209709 0.2296397), wk = 0.0078125 k( 144) = ( -0.5000000 0.2209709 0.3827328), wk = 0.0078125 k( 145) = ( -0.5000000 0.2209709 -0.6889190), wk = 0.0078125 k( 146) = ( -0.5000000 -0.7071068 -0.6123724), wk = 0.0019531 k( 147) = ( -0.5000000 -0.7071068 -0.4592793), wk = 0.0039062 k( 148) = ( -0.5000000 -0.7071068 -0.3061862), wk = 0.0039062 k( 149) = ( -0.5000000 -0.7071068 -0.1530931), wk = 0.0039062 k( 150) = ( -0.5000000 -0.7071068 -1.2247449), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0078125 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0078125 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0078125 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0078125 k( 10) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0078125 k( 11) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0078125 k( 12) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0078125 k( 13) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 15) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0078125 k( 16) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0078125 k( 17) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0078125 k( 18) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0078125 k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0039062 k( 20) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0078125 k( 21) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 22) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0078125 k( 23) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0078125 k( 24) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0078125 k( 25) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0078125 k( 26) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0078125 k( 27) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0078125 k( 28) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0078125 k( 29) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 30) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 31) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0078125 k( 32) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0078125 k( 33) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0078125 k( 34) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0078125 k( 35) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0078125 k( 36) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0078125 k( 37) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0078125 k( 39) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 40) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0078125 k( 41) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0078125 k( 42) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0078125 k( 43) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0078125 k( 44) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0078125 k( 45) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 46) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0078125 k( 47) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0078125 k( 48) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0078125 k( 50) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0078125 k( 51) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0078125 k( 52) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0078125 k( 53) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0039062 k( 54) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0078125 k( 55) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0078125 k( 56) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0078125 k( 57) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 58) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0078125 k( 59) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0078125 k( 60) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0078125 k( 61) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039062 k( 62) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0039062 k( 63) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0078125 k( 64) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0078125 k( 65) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0078125 k( 66) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0078125 k( 67) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0078125 k( 68) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0078125 k( 69) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 70) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0078125 k( 71) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 72) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0078125 k( 73) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0078125 k( 74) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0078125 k( 75) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0078125 k( 76) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0078125 k( 77) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 78) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0078125 k( 79) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0078125 k( 80) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0078125 k( 82) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0078125 k( 83) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0078125 k( 84) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0078125 k( 85) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0039062 k( 86) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0078125 k( 87) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0078125 k( 88) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0078125 k( 89) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 90) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0078125 k( 91) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0078125 k( 92) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0078125 k( 93) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0078125 k( 94) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0078125 k( 95) = ( 0.3750000 -0.0000000 0.1250000), wk = 0.0078125 k( 96) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0078125 k( 97) = ( 0.3750000 -0.0000000 -0.2500000), wk = 0.0078125 k( 98) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0078125 k( 99) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0078125 k( 100) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 101) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0078125 k( 102) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062 k( 103) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0078125 k( 104) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0078125 k( 105) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0078125 k( 106) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0078125 k( 107) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0078125 k( 108) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 109) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0078125 k( 110) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0078125 k( 111) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 112) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0078125 k( 113) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0078125 k( 114) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0078125 k( 115) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0078125 k( 116) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0039062 k( 117) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0078125 k( 118) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0078125 k( 119) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0078125 k( 120) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 121) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0078125 k( 122) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0078125 k( 123) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0078125 k( 124) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0078125 k( 125) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0078125 k( 126) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0078125 k( 127) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0078125 k( 128) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 129) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 130) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0039062 k( 131) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0078125 k( 132) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 133) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0078125 k( 134) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0078125 k( 135) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0078125 k( 136) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0078125 k( 137) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0078125 k( 138) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 139) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0078125 k( 140) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0078125 k( 141) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 142) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0078125 k( 143) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0078125 k( 144) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0078125 k( 145) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0078125 k( 146) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0019531 k( 147) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 148) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 149) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 150) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 21769 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 11993 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 94, 18) NL pseudopotentials 0.02 Mb ( 47, 34) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 606) G-vector shells 0.00 Mb ( 160) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 94, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 34, 2, 18) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 9.99515, renormalised to 10.00000 Starting wfc are 16 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.9 secs per-process dynamical memory: 14.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.09E-05, avg # of iterations = 11.1 total cpu time spent up to now is 14.3 secs total energy = -75.07329695 Ry Harris-Foulkes estimate = -75.07306804 Ry estimated scf accuracy < 0.00115962 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 2.7 total cpu time spent up to now is 17.8 secs total energy = -75.07354765 Ry Harris-Foulkes estimate = -75.07349141 Ry estimated scf accuracy < 0.00011484 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 4.1 total cpu time spent up to now is 21.3 secs total energy = -75.07356803 Ry Harris-Foulkes estimate = -75.07355917 Ry estimated scf accuracy < 0.00000998 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-08, avg # of iterations = 4.5 total cpu time spent up to now is 25.1 secs total energy = -75.07357152 Ry Harris-Foulkes estimate = -75.07357162 Ry estimated scf accuracy < 0.00000015 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 4.8 total cpu time spent up to now is 29.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1481 PWs) bands (ev): -36.9645 -36.9645 -18.1317 -18.1317 -17.7494 -17.7494 -17.7494 -17.7494 1.0184 1.0184 7.3919 7.3919 7.3919 7.3919 7.4019 7.4020 8.4556 8.4556 occupation numbers 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 0.1531 ( 1495 PWs) bands (ev): -36.9623 -36.9623 -18.1410 -18.1410 -17.7653 -17.7653 -17.7527 -17.7527 1.2996 1.2996 7.2270 7.2270 7.2594 7.2594 7.6074 7.6074 8.2919 8.2919 occupation numbers 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 0.3062 ( 1499 PWs) bands (ev): -36.9569 -36.9569 -18.1649 -18.1649 -17.8017 -17.8017 -17.7600 -17.7600 2.0978 2.0978 6.6506 6.6506 6.8658 6.8659 8.2034 8.2034 8.2704 8.2704 occupation numbers 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 0.4593 ( 1502 PWs) bands (ev): -36.9516 -36.9516 -18.1908 -18.1908 -17.8357 -17.8357 -17.7667 -17.7667 3.2545 3.2545 5.7948 5.7948 6.5514 6.5514 8.3705 8.3705 8.6479 8.6482 occupation numbers 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 0.0000-0.6124 ( 1508 PWs) bands (ev): -36.9494 -36.9494 -18.2022 -18.2022 -17.8492 -17.8492 -17.7694 -17.7694 4.1899 4.1899 5.0670 5.0670 6.4318 6.4318 8.3575 8.3575 8.7301 8.7301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7367 0.7367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1326 0.0765 ( 1495 PWs) bands (ev): -36.9623 -36.9623 -18.1410 -18.1410 -17.7653 -17.7653 -17.7527 -17.7527 1.2996 1.2996 7.2270 7.2270 7.2594 7.2594 7.6074 7.6074 8.2919 8.2919 occupation numbers 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 0.1326 0.2296 ( 1492 PWs) bands (ev): -36.9585 -36.9585 -18.1574 -18.1574 -17.7900 -17.7900 -17.7593 -17.7593 1.8407 1.8407 6.8863 6.8863 6.9576 6.9577 8.0206 8.0206 8.1429 8.1449 occupation numbers 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 0.1326 0.3827 ( 1494 PWs) bands (ev): -36.9531 -36.9531 -18.1818 -18.1818 -17.8229 -17.8229 -17.7691 -17.7691 2.8325 2.8325 6.1993 6.1993 6.5966 6.5966 8.2184 8.2184 8.6629 8.6629 occupation numbers 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 0.1326 0.5358 ( 1497 PWs) bands (ev): -36.9493 -36.9493 -18.1997 -18.1997 -17.8456 -17.8456 -17.7755 -17.7755 4.0288 4.0288 5.3733 5.3733 6.3722 6.3722 8.3092 8.3092 8.7219 8.7220 occupation numbers 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 0.2652 0.1531 ( 1499 PWs) bands (ev): -36.9569 -36.9569 -18.1649 -18.1649 -17.8017 -17.8017 -17.7600 -17.7600 2.0978 2.0978 6.6506 6.6506 6.8658 6.8658 8.2034 8.2034 8.2704 8.2725 occupation numbers 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 0.2652 0.3062 ( 1494 PWs) bands (ev): -36.9531 -36.9531 -18.1818 -18.1818 -17.8229 -17.8229 -17.7691 -17.7691 2.8325 2.8325 6.1993 6.1993 6.5966 6.5966 8.2184 8.2185 8.6629 8.6633 occupation numbers 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 0.2652 0.4593 ( 1486 PWs) bands (ev): -36.9493 -36.9493 -18.1972 -18.1972 -17.8411 -17.8411 -17.7824 -17.7824 3.9135 3.9135 5.7372 5.7372 6.1926 6.1926 8.3221 8.3222 8.6569 8.6570 occupation numbers 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 0.2652 0.6124 ( 1492 PWs) bands (ev): -36.9478 -36.9478 -18.2032 -18.2032 -17.8487 -17.8487 -17.7884 -17.7884 4.9313 4.9313 5.1535 5.1535 5.9204 5.9204 8.4086 8.4087 8.6820 8.6821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2652-0.0000 ( 1492 PWs) bands (ev): -36.9585 -36.9585 -18.1574 -18.1574 -17.7900 -17.7900 -17.7593 -17.7593 1.8407 1.8407 6.8863 6.8863 6.9576 6.9576 8.0206 8.0206 8.1429 8.1430 occupation numbers 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 0.3977 0.2296 ( 1502 PWs) bands (ev): -36.9516 -36.9516 -18.1908 -18.1908 -17.8357 -17.8357 -17.7667 -17.7667 3.2545 3.2545 5.7948 5.7948 6.5514 6.5514 8.3705 8.3705 8.6479 8.6480 occupation numbers 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 0.3977 0.3827 ( 1497 PWs) bands (ev): -36.9493 -36.9493 -18.1997 -18.1997 -17.8456 -17.8456 -17.7755 -17.7755 4.0288 4.0288 5.3733 5.3733 6.3722 6.3722 8.3092 8.3093 8.7220 8.7220 occupation numbers 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 0.3977 0.5358 ( 1492 PWs) bands (ev): -36.9478 -36.9478 -18.2032 -18.2032 -17.8487 -17.8487 -17.7884 -17.7884 4.9313 4.9313 5.1535 5.1535 5.9204 5.9204 8.4086 8.4087 8.6820 8.6821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3977-0.0765 ( 1494 PWs) bands (ev): -36.9531 -36.9531 -18.1818 -18.1818 -17.8229 -17.8229 -17.7691 -17.7691 2.8325 2.8325 6.1993 6.1993 6.5966 6.5966 8.2184 8.2184 8.6629 8.6631 occupation numbers 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 = 0.0000-0.5303-0.3062 ( 1508 PWs) bands (ev): -36.9494 -36.9494 -18.2022 -18.2022 -17.8492 -17.8492 -17.7694 -17.7694 4.1899 4.1899 5.0670 5.0670 6.4318 6.4318 8.3575 8.3575 8.7301 8.7301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7367 0.7367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.1531 ( 1497 PWs) bands (ev): -36.9493 -36.9493 -18.1997 -18.1997 -17.8456 -17.8456 -17.7755 -17.7755 4.0288 4.0288 5.3733 5.3733 6.3722 6.3722 8.3092 8.3092 8.7220 8.7220 occupation numbers 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 = 0.0000-0.5303 0.0000 ( 1486 PWs) bands (ev): -36.9493 -36.9493 -18.1972 -18.1972 -17.8411 -17.8411 -17.7824 -17.7824 3.9135 3.9135 5.7372 5.7372 6.1926 6.1926 8.3222 8.3222 8.6569 8.6569 occupation numbers 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 = 0.1250 0.0442 0.0765 ( 1495 PWs) bands (ev): -36.9623 -36.9623 -18.1410 -18.1410 -17.7653 -17.7653 -17.7527 -17.7527 1.2996 1.2996 7.2270 7.2270 7.2594 7.2594 7.6074 7.6074 8.2920 8.2946 occupation numbers 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 = 0.1250 0.0442 0.2296 ( 1492 PWs) bands (ev): -36.9585 -36.9585 -18.1574 -18.1574 -17.7900 -17.7900 -17.7593 -17.7593 1.8407 1.8407 6.8863 6.8863 6.9576 6.9577 8.0206 8.0206 8.1430 8.1445 occupation numbers 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 = 0.1250 0.0442 0.3827 ( 1494 PWs) bands (ev): -36.9531 -36.9531 -18.1818 -18.1818 -17.8229 -17.8229 -17.7691 -17.7691 2.8325 2.8325 6.1993 6.1993 6.5966 6.5966 8.2184 8.2184 8.6629 8.6629 occupation numbers 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 = 0.1250 0.0442 0.5358 ( 1497 PWs) bands (ev): -36.9493 -36.9493 -18.1997 -18.1997 -17.8456 -17.8456 -17.7755 -17.7755 4.0288 4.0288 5.3733 5.3733 6.3722 6.3722 8.3092 8.3093 8.7219 8.7220 occupation numbers 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 = 0.1250 0.1768 0.1531 ( 1492 PWs) bands (ev): -36.9585 -36.9585 -18.1574 -18.1574 -17.7900 -17.7900 -17.7593 -17.7593 1.8407 1.8407 6.8863 6.8863 6.9576 6.9577 8.0206 8.0206 8.1429 8.1435 occupation numbers 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 = 0.1250 0.1768 0.3062 ( 1493 PWs) bands (ev): -36.9545 -36.9545 -18.1760 -18.1760 -17.8149 -17.8149 -17.7669 -17.7669 2.6022 2.6022 6.4307 6.4307 6.4336 6.4337 8.4908 8.4909 8.5000 8.5002 occupation numbers 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 = 0.1250 0.1768 0.4593 ( 1501 PWs) bands (ev): -36.9505 -36.9505 -18.1934 -18.1934 -17.8354 -17.8354 -17.7799 -17.7799 3.7195 3.7195 5.7922 5.7922 6.1393 6.1393 8.5486 8.5486 8.6888 8.6889 occupation numbers 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 = 0.1250 0.1768 0.6124 ( 1500 PWs) bands (ev): -36.9489 -36.9489 -18.2002 -18.2002 -17.8437 -17.8437 -17.7859 -17.7859 4.6995 4.6995 5.1283 5.1283 6.0405 6.0405 8.5425 8.5425 8.7526 8.7527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0301 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1768-0.0000 ( 1481 PWs) bands (ev): -36.9601 -36.9601 -18.1493 -18.1493 -17.7721 -17.7721 -17.7638 -17.7638 1.5745 1.5745 7.2594 7.2594 7.2668 7.2668 7.6339 7.6339 7.8036 7.8036 occupation numbers 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 = 0.1250 0.3094 0.2296 ( 1494 PWs) bands (ev): -36.9531 -36.9531 -18.1818 -18.1818 -17.8229 -17.8229 -17.7691 -17.7691 2.8325 2.8325 6.1993 6.1993 6.5966 6.5966 8.2184 8.2185 8.6629 8.6641 occupation numbers 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 = 0.1250 0.3094 0.3827 ( 1501 PWs) bands (ev): -36.9505 -36.9505 -18.1934 -18.1934 -17.8354 -17.8354 -17.7799 -17.7799 3.7195 3.7195 5.7922 5.7922 6.1393 6.1393 8.5486 8.5491 8.6889 9.4674 occupation numbers 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 = 0.1250 0.3094 0.5358 ( 1506 PWs) bands (ev): -36.9487 -36.9487 -18.1991 -18.1991 -17.8381 -17.8381 -17.7965 -17.7965 4.7908 4.7908 5.5061 5.5061 5.7226 5.7226 8.6790 8.6825 8.7302 8.7303 occupation numbers 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 = 0.1250 0.3094-0.0765 ( 1487 PWs) bands (ev): -36.9549 -36.9549 -18.1711 -18.1711 -17.8048 -17.8048 -17.7732 -17.7732 2.3536 2.3536 6.7076 6.7076 7.0130 7.0130 7.6808 7.6808 8.1550 8.1550 occupation numbers 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 = 0.1250 0.4419 0.3062 ( 1497 PWs) bands (ev): -36.9493 -36.9493 -18.1997 -18.1997 -17.8456 -17.8456 -17.7755 -17.7755 4.0288 4.0288 5.3733 5.3733 6.3722 6.3722 8.3092 8.3092 8.7220 8.7220 occupation numbers 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 = 0.1250 0.4419 0.4593 ( 1500 PWs) bands (ev): -36.9489 -36.9489 -18.2002 -18.2002 -17.8437 -17.8437 -17.7859 -17.7859 4.6995 4.6995 5.1283 5.1283 6.0405 6.0405 8.5425 8.5426 8.7526 8.7527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0301 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4419 0.6124 ( 1506 PWs) bands (ev): -36.9487 -36.9487 -18.1991 -18.1991 -17.8381 -17.8381 -17.7965 -17.7965 4.7908 4.7908 5.5061 5.5061 5.7225 5.7225 8.6790 8.6790 8.7302 8.7302 occupation numbers 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 = 0.1250 0.4419-0.1531 ( 1502 PWs) bands (ev): -36.9498 -36.9498 -18.1948 -18.1948 -17.8378 -17.8378 -17.7797 -17.7797 3.4834 3.4834 5.8281 5.8281 6.7366 6.7366 7.8888 7.8888 8.7121 8.7121 occupation numbers 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 = 0.1250 0.4419-0.0000 ( 1488 PWs) bands (ev): -36.9500 -36.9500 -18.1914 -18.1914 -17.8302 -17.8302 -17.7871 -17.7871 3.2876 3.2876 6.1497 6.1498 6.8203 6.8203 7.7199 7.7199 8.5775 8.5775 occupation numbers 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 = 0.1250-0.4861-0.2296 ( 1497 PWs) bands (ev): -36.9493 -36.9493 -18.1997 -18.1997 -17.8456 -17.8456 -17.7755 -17.7755 4.0288 4.0288 5.3733 5.3733 6.3722 6.3722 8.3092 8.3092 8.7220 8.7220 occupation numbers 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 = 0.1250-0.4861-0.0765 ( 1501 PWs) bands (ev): -36.9505 -36.9505 -18.1934 -18.1934 -17.8354 -17.8354 -17.7799 -17.7799 3.7195 3.7195 5.7922 5.7922 6.1393 6.1394 8.5486 8.5493 8.6888 9.4676 occupation numbers 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 = 0.1250-0.4861-0.8420 ( 1498 PWs) bands (ev): -36.9477 -36.9477 -18.2052 -18.2052 -17.8508 -17.8508 -17.7821 -17.7821 4.4513 4.4513 5.0623 5.0623 6.6285 6.6285 7.8807 7.8807 8.8176 8.8176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7977 0.7977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4861-0.6889 ( 1491 PWs) bands (ev): -36.9464 -36.9464 -18.2062 -18.2062 -17.8499 -17.8499 -17.7942 -17.7942 4.4238 4.4238 5.4459 5.4459 6.5025 6.5025 7.9017 7.9017 8.6487 8.6488 occupation numbers 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 = 0.1250-0.3536-0.1531 ( 1494 PWs) bands (ev): -36.9531 -36.9531 -18.1818 -18.1818 -17.8229 -17.8229 -17.7691 -17.7691 2.8325 2.8325 6.1993 6.1993 6.5966 6.5966 8.2184 8.2184 8.6629 8.6629 occupation numbers 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 = 0.1250-0.3536 0.0000 ( 1493 PWs) bands (ev): -36.9545 -36.9545 -18.1760 -18.1760 -17.8149 -17.8149 -17.7669 -17.7669 2.6022 2.6022 6.4307 6.4307 6.4337 6.4337 8.4914 8.4982 8.7007 8.7010 occupation numbers 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 = 0.1250-0.3536 0.3062 ( 1502 PWs) bands (ev): -36.9498 -36.9498 -18.1948 -18.1948 -17.8378 -17.8378 -17.7797 -17.7797 3.4834 3.4834 5.8281 5.8281 6.7366 6.7366 7.8888 7.8888 8.7121 8.7122 occupation numbers 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 = 0.1250-0.3536-0.7655 ( 1491 PWs) bands (ev): -36.9464 -36.9464 -18.2062 -18.2062 -17.8499 -17.8499 -17.7942 -17.7942 4.4238 4.4238 5.4459 5.4459 6.5025 6.5025 7.9017 7.9017 8.6487 8.6488 occupation numbers 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 = 0.1250-0.3536-0.6124 ( 1505 PWs) bands (ev): -36.9451 -36.9451 -18.2105 -18.2105 -17.8551 -17.8551 -17.8009 -17.8009 5.2426 5.2426 5.2550 5.2550 5.8928 5.8928 8.4102 8.4103 8.4215 8.4215 occupation numbers 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 = 0.1250-0.2210-0.0765 ( 1492 PWs) bands (ev): -36.9585 -36.9585 -18.1574 -18.1574 -17.7900 -17.7900 -17.7593 -17.7593 1.8407 1.8407 6.8863 6.8863 6.9576 6.9576 8.0206 8.0206 8.1429 8.1430 occupation numbers 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 = 0.1250-0.2210 0.2296 ( 1487 PWs) bands (ev): -36.9549 -36.9549 -18.1711 -18.1711 -17.8048 -17.8048 -17.7732 -17.7732 2.3536 2.3536 6.7075 6.7075 7.0130 7.0130 7.6808 7.6808 8.1550 8.1550 occupation numbers 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 = 0.1250-0.2210 0.3827 ( 1488 PWs) bands (ev): -36.9500 -36.9500 -18.1914 -18.1914 -17.8301 -17.8301 -17.7871 -17.7871 3.2876 3.2876 6.1497 6.1497 6.8203 6.8203 7.7199 7.7199 8.5775 8.5778 occupation numbers 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 = 0.1250-0.2210-0.6889 ( 1491 PWs) bands (ev): -36.9464 -36.9464 -18.2062 -18.2062 -17.8499 -17.8499 -17.7942 -17.7942 4.4238 4.4238 5.4459 5.4459 6.5025 6.5025 7.9017 7.9017 8.6487 8.6488 occupation numbers 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 = 0.1250-0.0884 0.0000 ( 1495 PWs) bands (ev): -36.9623 -36.9623 -18.1410 -18.1410 -17.7653 -17.7653 -17.7527 -17.7527 1.2996 1.2996 7.2270 7.2270 7.2594 7.2594 7.6074 7.6074 8.2919 8.2921 occupation numbers 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 = 0.1250-0.0884 0.1531 ( 1481 PWs) bands (ev): -36.9601 -36.9601 -18.1493 -18.1493 -17.7721 -17.7721 -17.7638 -17.7638 1.5745 1.5745 7.2594 7.2594 7.2668 7.2668 7.6339 7.6340 7.8036 7.8036 occupation numbers 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 = 0.1250-0.0884 0.3062 ( 1487 PWs) bands (ev): -36.9549 -36.9549 -18.1711 -18.1711 -17.8048 -17.8048 -17.7732 -17.7732 2.3536 2.3536 6.7076 6.7076 7.0130 7.0130 7.6808 7.6808 8.1550 8.1550 occupation numbers 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 = 0.1250-0.0884 0.4593 ( 1502 PWs) bands (ev): -36.9498 -36.9498 -18.1948 -18.1948 -17.8378 -17.8378 -17.7797 -17.7797 3.4834 3.4834 5.8281 5.8281 6.7366 6.7366 7.8888 7.8888 8.7121 8.7121 occupation numbers 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 = 0.1250-0.0884-0.6124 ( 1498 PWs) bands (ev): -36.9477 -36.9477 -18.2052 -18.2052 -17.8508 -17.8508 -17.7821 -17.7821 4.4513 4.4513 5.0623 5.0623 6.6285 6.6285 7.8807 7.8807 8.8176 8.8177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7977 0.7977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884 0.1531 ( 1499 PWs) bands (ev): -36.9569 -36.9569 -18.1649 -18.1649 -17.8017 -17.8017 -17.7600 -17.7600 2.0978 2.0978 6.6506 6.6506 6.8658 6.8658 8.2034 8.2034 8.2704 8.2704 occupation numbers 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 = 0.2500 0.0884 0.3062 ( 1494 PWs) bands (ev): -36.9531 -36.9531 -18.1818 -18.1818 -17.8229 -17.8229 -17.7691 -17.7691 2.8325 2.8325 6.1993 6.1993 6.5966 6.5966 8.2184 8.2184 8.6629 8.6629 occupation numbers 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 = 0.2500 0.0884 0.4593 ( 1486 PWs) bands (ev): -36.9493 -36.9493 -18.1972 -18.1972 -17.8411 -17.8411 -17.7824 -17.7824 3.9135 3.9135 5.7372 5.7372 6.1926 6.1926 8.3222 8.3222 8.6569 8.6569 occupation numbers 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 = 0.2500 0.0884 0.6124 ( 1492 PWs) bands (ev): -36.9478 -36.9478 -18.2032 -18.2032 -17.8487 -17.8487 -17.7884 -17.7884 4.9313 4.9313 5.1535 5.1535 5.9204 5.9204 8.4086 8.4087 8.6820 8.6821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884-0.0000 ( 1492 PWs) bands (ev): -36.9585 -36.9585 -18.1574 -18.1574 -17.7900 -17.7900 -17.7593 -17.7593 1.8407 1.8407 6.8863 6.8863 6.9576 6.9576 8.0206 8.0206 8.1429 8.1430 occupation numbers 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 = 0.2500 0.2210 0.2296 ( 1494 PWs) bands (ev): -36.9531 -36.9531 -18.1818 -18.1818 -17.8229 -17.8229 -17.7691 -17.7691 2.8325 2.8325 6.1993 6.1993 6.5966 6.5966 8.2184 8.2184 8.6629 8.6635 occupation numbers 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 = 0.2500 0.2210 0.3827 ( 1501 PWs) bands (ev): -36.9505 -36.9505 -18.1934 -18.1934 -17.8354 -17.8354 -17.7799 -17.7799 3.7195 3.7195 5.7922 5.7922 6.1393 6.1394 8.5486 8.5491 8.6888 9.4677 occupation numbers 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 = 0.2500 0.2210 0.5358 ( 1506 PWs) bands (ev): -36.9487 -36.9487 -18.1991 -18.1991 -17.8381 -17.8381 -17.7965 -17.7965 4.7908 4.7908 5.5061 5.5061 5.7226 5.7226 8.6790 8.6791 8.7302 8.7303 occupation numbers 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 = 0.2500 0.2210-0.0765 ( 1487 PWs) bands (ev): -36.9549 -36.9549 -18.1711 -18.1711 -17.8048 -17.8048 -17.7732 -17.7732 2.3536 2.3536 6.7076 6.7076 7.0130 7.0130 7.6808 7.6808 8.1550 8.1550 occupation numbers 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 = 0.2500 0.3536 0.3062 ( 1486 PWs) bands (ev): -36.9493 -36.9493 -18.1972 -18.1972 -17.8411 -17.8411 -17.7824 -17.7824 3.9135 3.9135 5.7372 5.7372 6.1926 6.1926 8.3222 8.3222 8.6569 8.6569 occupation numbers 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 = 0.2500 0.3536 0.4593 ( 1506 PWs) bands (ev): -36.9487 -36.9487 -18.1991 -18.1991 -17.8381 -17.8381 -17.7965 -17.7965 4.7908 4.7908 5.5061 5.5061 5.7226 5.7226 8.6790 8.6793 8.7302 8.7302 occupation numbers 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 = 0.2500 0.3536 0.6124 ( 1508 PWs) bands (ev): -36.9485 -36.9485 -18.1986 -18.1986 -17.8202 -17.8202 -17.8202 -17.8202 5.4238 5.4238 5.4431 5.4431 5.4431 5.4432 8.7752 8.7752 8.8019 8.8019 occupation numbers 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 = 0.2500 0.3536-0.1531 ( 1488 PWs) bands (ev): -36.9500 -36.9500 -18.1914 -18.1914 -17.8301 -17.8301 -17.7871 -17.7871 3.2876 3.2876 6.1497 6.1498 6.8203 6.8203 7.7198 7.7199 8.5775 8.5775 occupation numbers 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 = 0.2500 0.3536-0.0000 ( 1473 PWs) bands (ev): -36.9502 -36.9502 -18.1875 -18.1875 -17.8160 -17.8160 -17.7999 -17.7999 3.0676 3.0676 6.5218 6.5218 7.2499 7.2499 7.2608 7.2608 8.2542 8.2543 occupation numbers 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 = 0.2500 0.4861 0.3827 ( 1492 PWs) bands (ev): -36.9478 -36.9478 -18.2032 -18.2032 -17.8487 -17.8487 -17.7884 -17.7884 4.9313 4.9313 5.1535 5.1535 5.9204 5.9204 8.4086 8.4086 8.6820 8.6820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4861 0.5358 ( 1506 PWs) bands (ev): -36.9487 -36.9487 -18.1991 -18.1991 -17.8381 -17.8381 -17.7965 -17.7965 4.7908 4.7908 5.5061 5.5061 5.7226 5.7226 8.6790 8.6791 8.7302 8.7303 occupation numbers 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 = 0.2500 0.4861-0.2296 ( 1491 PWs) bands (ev): -36.9464 -36.9464 -18.2062 -18.2062 -17.8499 -17.8499 -17.7942 -17.7942 4.4238 4.4238 5.4459 5.4459 6.5025 6.5025 7.9017 7.9017 8.6488 8.6488 occupation numbers 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 = 0.2500 0.4861-0.0765 ( 1487 PWs) bands (ev): -36.9455 -36.9455 -18.2060 -18.2060 -17.8415 -17.8415 -17.8102 -17.8102 4.0686 4.0686 5.8134 5.8134 7.2423 7.2423 7.4295 7.4295 8.5279 8.5279 occupation numbers 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 = 0.2500-0.4419-0.1531 ( 1486 PWs) bands (ev): -36.9493 -36.9493 -18.1972 -18.1972 -17.8411 -17.8411 -17.7824 -17.7824 3.9135 3.9135 5.7372 5.7372 6.1926 6.1926 8.3222 8.3222 8.6569 8.6569 occupation numbers 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 = 0.2500-0.4419 0.0000 ( 1501 PWs) bands (ev): -36.9505 -36.9505 -18.1934 -18.1934 -17.8354 -17.8354 -17.7799 -17.7799 3.7195 3.7195 5.7922 5.7922 6.1393 6.1393 8.5486 8.5486 8.6888 8.6889 occupation numbers 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 = 0.2500-0.4419 0.3062 ( 1491 PWs) bands (ev): -36.9464 -36.9464 -18.2062 -18.2062 -17.8499 -17.8499 -17.7942 -17.7942 4.4238 4.4238 5.4459 5.4459 6.5025 6.5025 7.9017 7.9017 8.6487 8.6488 occupation numbers 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 = 0.2500-0.4419-0.7655 ( 1504 PWs) bands (ev): -36.9436 -36.9436 -18.2142 -18.2142 -17.8535 -17.8535 -17.8124 -17.8124 5.0338 5.0338 5.0724 5.0724 7.1939 7.1939 7.2962 7.2962 8.9776 8.9776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9699 0.9699 0.6524 0.6524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.6124 ( 1488 PWs) bands (ev): -36.9424 -36.9424 -18.2169 -18.2169 -17.8534 -17.8534 -17.8217 -17.8217 4.8928 4.8928 5.4107 5.4108 6.8630 6.8630 8.0356 8.0356 8.5305 8.5306 occupation numbers 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 = 0.2500-0.3094-0.0765 ( 1494 PWs) bands (ev): -36.9531 -36.9531 -18.1818 -18.1818 -17.8229 -17.8229 -17.7691 -17.7691 2.8325 2.8325 6.1993 6.1993 6.5966 6.5966 8.2184 8.2184 8.6629 8.6634 occupation numbers 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 = 0.2500-0.3094 0.2296 ( 1488 PWs) bands (ev): -36.9500 -36.9500 -18.1914 -18.1914 -17.8301 -17.8301 -17.7871 -17.7871 3.2876 3.2876 6.1497 6.1498 6.8203 6.8203 7.7198 7.7199 8.5775 8.5778 occupation numbers 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 = 0.2500-0.3094 0.3827 ( 1487 PWs) bands (ev): -36.9455 -36.9455 -18.2060 -18.2060 -17.8415 -17.8415 -17.8102 -17.8102 4.0686 4.0686 5.8134 5.8134 7.2423 7.2423 7.4295 7.4295 8.5279 8.5279 occupation numbers 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 = 0.2500-0.3094-0.6889 ( 1488 PWs) bands (ev): -36.9424 -36.9424 -18.2169 -18.2169 -17.8534 -17.8534 -17.8217 -17.8217 4.8928 4.8928 5.4107 5.4108 6.8630 6.8630 8.0356 8.0356 8.5305 8.5305 occupation numbers 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 = 0.2500-0.1768 0.0000 ( 1499 PWs) bands (ev): -36.9569 -36.9569 -18.1649 -18.1649 -17.8017 -17.8017 -17.7600 -17.7600 2.0978 2.0978 6.6506 6.6506 6.8658 6.8658 8.2034 8.2034 8.2704 8.2704 occupation numbers 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 = 0.2500-0.1768 0.1531 ( 1487 PWs) bands (ev): -36.9549 -36.9549 -18.1711 -18.1711 -17.8048 -17.8048 -17.7732 -17.7732 2.3536 2.3536 6.7075 6.7076 7.0130 7.0130 7.6808 7.6808 8.1550 8.1550 occupation numbers 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 = 0.2500-0.1768 0.3062 ( 1473 PWs) bands (ev): -36.9502 -36.9502 -18.1875 -18.1875 -17.8160 -17.8160 -17.7999 -17.7999 3.0676 3.0676 6.5218 6.5218 7.2499 7.2499 7.2608 7.2608 8.2542 8.2542 occupation numbers 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 = 0.2500-0.1768 0.4593 ( 1487 PWs) bands (ev): -36.9455 -36.9455 -18.2060 -18.2060 -17.8415 -17.8415 -17.8102 -17.8102 4.0686 4.0686 5.8134 5.8134 7.2423 7.2423 7.4295 7.4295 8.5279 8.5279 occupation numbers 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 = 0.2500-0.1768-0.6124 ( 1504 PWs) bands (ev): -36.9436 -36.9436 -18.2142 -18.2142 -17.8535 -17.8535 -17.8124 -17.8124 5.0338 5.0338 5.0724 5.0724 7.1939 7.1939 7.2962 7.2962 8.9776 8.9776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9699 0.9699 0.6524 0.6524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0442 0.0765 ( 1492 PWs) bands (ev): -36.9585 -36.9585 -18.1574 -18.1574 -17.7900 -17.7900 -17.7593 -17.7593 1.8407 1.8407 6.8863 6.8863 6.9577 6.9577 8.0206 8.0206 8.1429 8.1430 occupation numbers 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 = 0.2500-0.0442 0.2296 ( 1487 PWs) bands (ev): -36.9549 -36.9549 -18.1711 -18.1711 -17.8048 -17.8048 -17.7732 -17.7732 2.3536 2.3536 6.7076 6.7076 7.0130 7.0130 7.6808 7.6809 8.1550 8.1551 occupation numbers 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 = 0.2500-0.0442 0.3827 ( 1488 PWs) bands (ev): -36.9500 -36.9500 -18.1914 -18.1914 -17.8301 -17.8301 -17.7871 -17.7871 3.2876 3.2876 6.1498 6.1498 6.8203 6.8203 7.7198 7.7199 8.5776 8.5779 occupation numbers 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 = 0.2500-0.0442 0.5358 ( 1491 PWs) bands (ev): -36.9464 -36.9464 -18.2062 -18.2062 -17.8499 -17.8499 -17.7942 -17.7942 4.4238 4.4238 5.4459 5.4459 6.5025 6.5025 7.9017 7.9017 8.6487 8.6488 occupation numbers 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 = 0.3750 0.1326 0.2296 ( 1502 PWs) bands (ev): -36.9516 -36.9516 -18.1908 -18.1908 -17.8357 -17.8357 -17.7667 -17.7667 3.2545 3.2545 5.7948 5.7949 6.5514 6.5514 8.3705 8.3705 8.6479 8.6479 occupation numbers 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 = 0.3750 0.1326 0.3827 ( 1497 PWs) bands (ev): -36.9493 -36.9493 -18.1997 -18.1997 -17.8455 -17.8455 -17.7755 -17.7755 4.0288 4.0288 5.3733 5.3733 6.3722 6.3722 8.3092 8.3092 8.7219 8.7221 occupation numbers 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 = 0.3750 0.1326 0.5358 ( 1492 PWs) bands (ev): -36.9478 -36.9478 -18.2032 -18.2032 -17.8487 -17.8487 -17.7884 -17.7884 4.9313 4.9313 5.1535 5.1535 5.9204 5.9204 8.4086 8.4086 8.6820 8.6821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1326-0.0765 ( 1494 PWs) bands (ev): -36.9531 -36.9531 -18.1818 -18.1818 -17.8229 -17.8229 -17.7691 -17.7691 2.8325 2.8325 6.1993 6.1993 6.5966 6.5966 8.2184 8.2184 8.6629 8.6630 occupation numbers 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 = 0.3750 0.2652 0.3062 ( 1497 PWs) bands (ev): -36.9493 -36.9493 -18.1997 -18.1997 -17.8455 -17.8455 -17.7755 -17.7755 4.0288 4.0288 5.3733 5.3733 6.3722 6.3722 8.3092 8.3092 8.7220 8.7220 occupation numbers 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 = 0.3750 0.2652 0.4593 ( 1500 PWs) bands (ev): -36.9489 -36.9489 -18.2002 -18.2002 -17.8437 -17.8437 -17.7859 -17.7859 4.6995 4.6995 5.1283 5.1283 6.0405 6.0405 8.5425 8.5425 8.7526 8.7526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0301 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2652 0.6124 ( 1506 PWs) bands (ev): -36.9487 -36.9487 -18.1991 -18.1991 -17.8381 -17.8381 -17.7965 -17.7965 4.7908 4.7908 5.5061 5.5061 5.7226 5.7226 8.6790 8.6790 8.7302 8.7303 occupation numbers 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 = 0.3750 0.2652-0.1531 ( 1502 PWs) bands (ev): -36.9498 -36.9498 -18.1948 -18.1948 -17.8378 -17.8378 -17.7797 -17.7797 3.4834 3.4834 5.8281 5.8281 6.7366 6.7366 7.8888 7.8888 8.7121 8.7121 occupation numbers 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 = 0.3750 0.2652-0.0000 ( 1488 PWs) bands (ev): -36.9500 -36.9500 -18.1914 -18.1914 -17.8301 -17.8301 -17.7871 -17.7871 3.2876 3.2876 6.1498 6.1498 6.8203 6.8203 7.7199 7.7199 8.5775 8.5776 occupation numbers 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 = 0.3750 0.3977 0.3827 ( 1492 PWs) bands (ev): -36.9478 -36.9478 -18.2032 -18.2032 -17.8487 -17.8487 -17.7884 -17.7884 4.9313 4.9313 5.1535 5.1535 5.9204 5.9204 8.4086 8.4086 8.6820 8.6821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3977 0.5358 ( 1506 PWs) bands (ev): -36.9487 -36.9487 -18.1991 -18.1991 -17.8381 -17.8381 -17.7965 -17.7965 4.7908 4.7908 5.5061 5.5061 5.7225 5.7225 8.6790 8.6803 8.7302 8.7303 occupation numbers 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 = 0.3750 0.3977-0.2296 ( 1491 PWs) bands (ev): -36.9464 -36.9464 -18.2062 -18.2062 -17.8499 -17.8499 -17.7942 -17.7942 4.4238 4.4238 5.4459 5.4459 6.5025 6.5025 7.9017 7.9017 8.6487 8.6488 occupation numbers 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 = 0.3750 0.3977-0.0765 ( 1487 PWs) bands (ev): -36.9455 -36.9455 -18.2060 -18.2060 -17.8415 -17.8415 -17.8102 -17.8102 4.0686 4.0686 5.8134 5.8134 7.2423 7.2423 7.4295 7.4295 8.5279 8.5279 occupation numbers 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 = 0.3750 0.5303 0.4593 ( 1492 PWs) bands (ev): -36.9478 -36.9478 -18.2032 -18.2032 -17.8487 -17.8487 -17.7884 -17.7884 4.9313 4.9313 5.1535 5.1535 5.9204 5.9204 8.4086 8.4087 8.6820 8.6821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5303 0.6124 ( 1500 PWs) bands (ev): -36.9489 -36.9489 -18.2002 -18.2002 -17.8437 -17.8437 -17.7859 -17.7859 4.6995 4.6995 5.1283 5.1283 6.0405 6.0405 8.5425 8.5426 8.7526 8.7526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0300 0.0300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5303 0.9186 ( 1505 PWs) bands (ev): -36.9451 -36.9451 -18.2105 -18.2105 -17.8551 -17.8551 -17.8009 -17.8009 5.2426 5.2426 5.2551 5.2551 5.8928 5.8928 8.4102 8.4103 8.4215 8.4216 occupation numbers 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 = 0.3750 0.5303-0.1531 ( 1488 PWs) bands (ev): -36.9424 -36.9424 -18.2169 -18.2169 -17.8534 -17.8534 -17.8217 -17.8217 4.8928 4.8928 5.4108 5.4108 6.8630 6.8630 8.0356 8.0356 8.5305 8.5306 occupation numbers 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 = 0.3750 0.5303-0.0000 ( 1501 PWs) bands (ev): -36.9413 -36.9413 -18.2193 -18.2193 -17.8458 -17.8458 -17.8378 -17.8378 4.7181 4.7181 5.5077 5.5077 7.8296 7.8296 7.8476 7.8476 8.2557 8.2557 occupation numbers 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 = 0.3750-0.3977-0.0765 ( 1497 PWs) bands (ev): -36.9493 -36.9493 -18.1997 -18.1997 -17.8455 -17.8455 -17.7755 -17.7755 4.0288 4.0288 5.3733 5.3733 6.3722 6.3722 8.3092 8.3093 8.7220 8.7220 occupation numbers 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 = 0.3750-0.3977 0.2296 ( 1491 PWs) bands (ev): -36.9464 -36.9464 -18.2062 -18.2062 -17.8499 -17.8499 -17.7942 -17.7942 4.4238 4.4238 5.4459 5.4459 6.5025 6.5025 7.9017 7.9017 8.6487 8.6488 occupation numbers 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 = 0.3750-0.3977 0.3827 ( 1488 PWs) bands (ev): -36.9424 -36.9424 -18.2169 -18.2169 -17.8534 -17.8534 -17.8217 -17.8217 4.8928 4.8928 5.4107 5.4108 6.8630 6.8630 8.0356 8.0356 8.5305 8.5305 occupation numbers 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 = 0.3750-0.3977-0.6889 ( 1494 PWs) bands (ev): -36.9395 -36.9395 -18.2254 -18.2254 -17.8540 -17.8540 -17.8419 -17.8419 5.1131 5.1131 5.2198 5.2198 7.8280 7.8281 8.0611 8.0614 9.0409 9.0409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0866 0.0866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2652 0.0000 ( 1502 PWs) bands (ev): -36.9516 -36.9516 -18.1908 -18.1908 -17.8357 -17.8357 -17.7667 -17.7667 3.2545 3.2545 5.7948 5.7949 6.5514 6.5514 8.3705 8.3705 8.6479 8.6484 occupation numbers 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 = 0.3750-0.2652 0.1531 ( 1502 PWs) bands (ev): -36.9498 -36.9498 -18.1948 -18.1948 -17.8378 -17.8378 -17.7797 -17.7797 3.4834 3.4834 5.8281 5.8281 6.7366 6.7366 7.8888 7.8888 8.7121 8.7121 occupation numbers 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 = 0.3750-0.2652 0.3062 ( 1487 PWs) bands (ev): -36.9455 -36.9455 -18.2060 -18.2060 -17.8415 -17.8415 -17.8102 -17.8102 4.0686 4.0686 5.8134 5.8134 7.2423 7.2423 7.4295 7.4295 8.5279 8.5279 occupation numbers 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 = 0.3750-0.2652 0.4593 ( 1501 PWs) bands (ev): -36.9413 -36.9413 -18.2193 -18.2193 -17.8458 -17.8458 -17.8378 -17.8378 4.7181 4.7181 5.5077 5.5077 7.8296 7.8296 7.8476 7.8476 8.2557 8.2557 occupation numbers 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 = 0.3750-0.2652-0.6124 ( 1494 PWs) bands (ev): -36.9395 -36.9395 -18.2254 -18.2254 -17.8540 -17.8540 -17.8419 -17.8419 5.1131 5.1131 5.2198 5.2198 7.8279 7.8280 8.0611 8.0611 9.0409 9.0409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0866 0.0866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1326 0.0765 ( 1494 PWs) bands (ev): -36.9531 -36.9531 -18.1818 -18.1818 -17.8229 -17.8229 -17.7691 -17.7691 2.8325 2.8325 6.1993 6.1993 6.5966 6.5966 8.2184 8.2184 8.6629 8.6631 occupation numbers 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 = 0.3750-0.1326 0.2296 ( 1488 PWs) bands (ev): -36.9500 -36.9500 -18.1914 -18.1914 -17.8301 -17.8301 -17.7871 -17.7871 3.2876 3.2876 6.1497 6.1498 6.8203 6.8203 7.7198 7.7199 8.5775 8.5777 occupation numbers 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 = 0.3750-0.1326 0.3827 ( 1487 PWs) bands (ev): -36.9455 -36.9455 -18.2060 -18.2060 -17.8415 -17.8415 -17.8102 -17.8102 4.0686 4.0686 5.8134 5.8134 7.2423 7.2423 7.4295 7.4295 8.5279 8.5279 occupation numbers 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 = 0.3750-0.1326 0.5358 ( 1488 PWs) bands (ev): -36.9424 -36.9424 -18.2169 -18.2169 -17.8534 -17.8534 -17.8217 -17.8217 4.8928 4.8928 5.4107 5.4108 6.8630 6.8630 8.0356 8.0356 8.5305 8.5305 occupation numbers 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 = 0.3750-0.0000 0.1531 ( 1494 PWs) bands (ev): -36.9531 -36.9531 -18.1818 -18.1818 -17.8229 -17.8229 -17.7691 -17.7691 2.8325 2.8325 6.1993 6.1993 6.5966 6.5966 8.2184 8.2184 8.6629 8.6630 occupation numbers 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 = 0.3750-0.0000 0.3062 ( 1502 PWs) bands (ev): -36.9498 -36.9498 -18.1948 -18.1948 -17.8378 -17.8378 -17.7797 -17.7797 3.4834 3.4834 5.8281 5.8281 6.7366 6.7366 7.8888 7.8888 8.7121 8.7121 occupation numbers 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 = 0.3750-0.0000 0.4593 ( 1491 PWs) bands (ev): -36.9464 -36.9464 -18.2062 -18.2062 -17.8499 -17.8499 -17.7942 -17.7942 4.4238 4.4238 5.4459 5.4459 6.5025 6.5025 7.9017 7.9017 8.6487 8.6488 occupation numbers 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 = 0.3750-0.0000 0.6124 ( 1505 PWs) bands (ev): -36.9451 -36.9451 -18.2105 -18.2105 -17.8551 -17.8551 -17.8009 -17.8009 5.2426 5.2426 5.2550 5.2550 5.8928 5.8928 8.4103 8.4103 8.4215 8.4215 occupation numbers 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 = 0.3750-0.0000-0.0000 ( 1493 PWs) bands (ev): -36.9545 -36.9545 -18.1760 -18.1760 -17.8149 -17.8149 -17.7669 -17.7669 2.6022 2.6022 6.4307 6.4307 6.4337 6.4337 8.4943 8.4991 8.7006 8.7011 occupation numbers 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 =-0.5000-0.1768-0.3062 ( 1508 PWs) bands (ev): -36.9494 -36.9494 -18.2022 -18.2022 -17.8492 -17.8492 -17.7694 -17.7694 4.1899 4.1899 5.0670 5.0670 6.4318 6.4318 8.3575 8.3575 8.7301 8.7305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7367 0.7367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768-0.1531 ( 1497 PWs) bands (ev): -36.9493 -36.9493 -18.1997 -18.1997 -17.8455 -17.8455 -17.7755 -17.7755 4.0288 4.0288 5.3733 5.3733 6.3722 6.3722 8.3092 8.3093 8.7219 8.7221 occupation numbers 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 =-0.5000-0.1768 0.0000 ( 1486 PWs) bands (ev): -36.9493 -36.9493 -18.1972 -18.1972 -17.8411 -17.8411 -17.7824 -17.7824 3.9135 3.9135 5.7372 5.7372 6.1926 6.1926 8.3222 8.3222 8.6569 8.6569 occupation numbers 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 =-0.5000-0.0442-0.2296 ( 1497 PWs) bands (ev): -36.9493 -36.9493 -18.1997 -18.1997 -17.8455 -17.8455 -17.7755 -17.7755 4.0288 4.0288 5.3733 5.3733 6.3722 6.3722 8.3092 8.3092 8.7219 8.7220 occupation numbers 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 =-0.5000-0.0442-0.0765 ( 1501 PWs) bands (ev): -36.9505 -36.9505 -18.1934 -18.1934 -17.8354 -17.8354 -17.7799 -17.7799 3.7195 3.7195 5.7922 5.7922 6.1393 6.1393 8.5486 8.5497 8.6888 9.4673 occupation numbers 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 =-0.5000-0.0442-0.8420 ( 1498 PWs) bands (ev): -36.9477 -36.9477 -18.2052 -18.2052 -17.8508 -17.8508 -17.7821 -17.7821 4.4513 4.4513 5.0623 5.0623 6.6285 6.6285 7.8807 7.8807 8.8176 8.8176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7977 0.7977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0442-0.6889 ( 1491 PWs) bands (ev): -36.9464 -36.9464 -18.2062 -18.2062 -17.8499 -17.8499 -17.7942 -17.7942 4.4238 4.4238 5.4459 5.4459 6.5025 6.5025 7.9017 7.9017 8.6487 8.6488 occupation numbers 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 =-0.5000 0.0884-0.1531 ( 1486 PWs) bands (ev): -36.9493 -36.9493 -18.1972 -18.1972 -17.8411 -17.8411 -17.7824 -17.7824 3.9135 3.9135 5.7372 5.7372 6.1926 6.1926 8.3222 8.3222 8.6569 8.6569 occupation numbers 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 =-0.5000 0.0884 0.0000 ( 1501 PWs) bands (ev): -36.9505 -36.9505 -18.1934 -18.1934 -17.8354 -17.8354 -17.7799 -17.7799 3.7195 3.7195 5.7922 5.7922 6.1393 6.1393 8.5486 8.5486 8.6888 8.6888 occupation numbers 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 =-0.5000 0.0884 0.3062 ( 1491 PWs) bands (ev): -36.9464 -36.9464 -18.2062 -18.2062 -17.8499 -17.8499 -17.7942 -17.7942 4.4238 4.4238 5.4459 5.4459 6.5025 6.5025 7.9017 7.9017 8.6487 8.6487 occupation numbers 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 =-0.5000 0.0884-0.7655 ( 1504 PWs) bands (ev): -36.9436 -36.9436 -18.2142 -18.2142 -17.8535 -17.8535 -17.8124 -17.8124 5.0338 5.0338 5.0724 5.0724 7.1939 7.1939 7.2962 7.2962 8.9776 8.9776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9699 0.9699 0.6524 0.6524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0884-0.6124 ( 1488 PWs) bands (ev): -36.9424 -36.9424 -18.2169 -18.2169 -17.8534 -17.8534 -17.8217 -17.8217 4.8928 4.8928 5.4108 5.4108 6.8630 6.8630 8.0356 8.0356 8.5306 8.5306 occupation numbers 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 =-0.5000 0.2210-0.0765 ( 1497 PWs) bands (ev): -36.9493 -36.9493 -18.1997 -18.1997 -17.8455 -17.8455 -17.7755 -17.7755 4.0288 4.0288 5.3733 5.3733 6.3722 6.3722 8.3092 8.3093 8.7220 8.7220 occupation numbers 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 =-0.5000 0.2210 0.2296 ( 1491 PWs) bands (ev): -36.9464 -36.9464 -18.2062 -18.2062 -17.8499 -17.8499 -17.7942 -17.7942 4.4238 4.4238 5.4459 5.4459 6.5025 6.5025 7.9017 7.9017 8.6487 8.6488 occupation numbers 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 =-0.5000 0.2210 0.3827 ( 1488 PWs) bands (ev): -36.9424 -36.9424 -18.2169 -18.2169 -17.8534 -17.8534 -17.8217 -17.8217 4.8928 4.8928 5.4108 5.4108 6.8630 6.8630 8.0356 8.0356 8.5305 8.5306 occupation numbers 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 =-0.5000 0.2210-0.6889 ( 1494 PWs) bands (ev): -36.9395 -36.9395 -18.2254 -18.2254 -17.8540 -17.8540 -17.8419 -17.8419 5.1131 5.1131 5.2198 5.2198 7.8280 7.8281 8.0611 8.0611 9.0409 9.0409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0866 0.0866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.6124 ( 1508 PWs) bands (ev): -36.9494 -36.9494 -18.2022 -18.2022 -17.8492 -17.8492 -17.7694 -17.7694 4.1899 4.1899 5.0670 5.0670 6.4318 6.4318 8.3575 8.3575 8.7301 8.7310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7367 0.7367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.4593 ( 1498 PWs) bands (ev): -36.9477 -36.9477 -18.2052 -18.2052 -17.8508 -17.8508 -17.7821 -17.7821 4.4513 4.4513 5.0623 5.0623 6.6285 6.6285 7.8807 7.8807 8.8176 8.8176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7976 0.7976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.3062 ( 1504 PWs) bands (ev): -36.9436 -36.9436 -18.2142 -18.2142 -17.8535 -17.8535 -17.8124 -17.8124 5.0338 5.0338 5.0724 5.0724 7.1939 7.1939 7.2962 7.2962 8.9776 8.9776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9699 0.9699 0.6524 0.6524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.1531 ( 1494 PWs) bands (ev): -36.9395 -36.9395 -18.2254 -18.2254 -17.8540 -17.8540 -17.8419 -17.8419 5.1131 5.1131 5.2197 5.2198 7.8280 7.8280 8.0611 8.0611 9.0409 9.0409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0866 0.0866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-1.2247 ( 1464 PWs) bands (ev): -36.9377 -36.9377 -18.2304 -18.2304 -17.8536 -17.8536 -17.8536 -17.8536 5.1404 5.1404 5.1404 5.1404 8.9905 8.9905 9.0494 9.0494 9.0494 9.0494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0125 0.0125 0.0125 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0810 ev ! total energy = -75.07357177 Ry Harris-Foulkes estimate = -75.07357177 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -38.93755706 Ry hartree contribution = 19.85480179 Ry xc contribution = -12.02269305 Ry ewald contribution = -43.96802614 Ry smearing contrib. (-TS) = -0.00009730 Ry convergence has been achieved in 5 iterations Writing output data file Ca.save init_run : 0.76s CPU 0.92s WALL ( 1 calls) electrons : 23.28s CPU 27.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.64s CPU 0.72s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 20.88s CPU 25.11s WALL ( 6 calls) sum_band : 2.26s CPU 2.32s WALL ( 6 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.01s CPU 0.01s WALL ( 6 calls) newd : 0.10s CPU 0.10s WALL ( 6 calls) mix_rho : 0.01s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.06s WALL ( 1950 calls) cegterg : 20.33s CPU 20.90s WALL ( 900 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.88s WALL ( 900 calls) addusdens : 0.04s CPU 0.05s WALL ( 6 calls) Called by *egterg: h_psi : 8.39s CPU 8.84s WALL ( 6280 calls) s_psi : 0.31s CPU 0.29s WALL ( 6280 calls) g_psi : 0.03s CPU 0.03s WALL ( 5230 calls) cdiaghg : 10.32s CPU 10.52s WALL ( 5980 calls) cegterg:over : 0.62s CPU 0.55s WALL ( 5230 calls) cegterg:upda : 0.49s CPU 0.47s WALL ( 5230 calls) cegterg:last : 0.23s CPU 0.21s WALL ( 1177 calls) cdiaghg:chol : 0.56s CPU 0.60s WALL ( 5980 calls) cdiaghg:inve : 0.17s CPU 0.14s WALL ( 5980 calls) cdiaghg:para : 0.78s CPU 0.79s WALL ( 11960 calls) Called by h_psi: h_psi:vloc : 7.70s CPU 8.11s WALL ( 6280 calls) h_psi:vnl : 0.67s CPU 0.70s WALL ( 6280 calls) add_vuspsi : 0.32s CPU 0.35s WALL ( 6280 calls) General routines calbec : 0.41s CPU 0.41s WALL ( 7180 calls) fft : 0.02s CPU 0.03s WALL ( 180 calls) ffts : 0.00s CPU 0.00s WALL ( 48 calls) fftw : 8.17s CPU 8.59s WALL ( 256736 calls) interpolate : 0.01s CPU 0.01s WALL ( 48 calls) Parallel routines fft_scatter : 5.14s CPU 5.36s WALL ( 256964 calls) PWSCF : 26.68s CPU 42.29s WALL This run was terminated on: 16:14: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=