Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:38:40 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 88 59 18 1997 1086 193 Max 89 60 19 2000 1104 195 Sum 3181 2141 671 71917 39491 6977 bravais-lattice index = 14 lattice parameter (alat) = 19.8610 a.u. unit-cell volume = 938.6476 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 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)= 19.861020 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.929133 celldm(5)= 0.929133 celldm(6)= 0.929133 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.929133 0.369747 0.000000 ) a(3) = ( 0.929133 0.178082 0.324036 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.512889 -1.486353 ) b(2) = ( 0.000000 2.704554 -1.486353 ) b(3) = ( 0.000000 0.000000 3.086075 ) 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 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 Ge 4.00 72.64000 Ge( 1.00) Ca 10.00 40.07800 Ca( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 172 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 0.4408678), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.8817356), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 1.3226035), wk = 0.0058309 k( 5) = ( 0.0000000 0.3863648 -0.2123362), wk = 0.0058309 k( 6) = ( 0.0000000 0.3863648 0.2285316), wk = 0.0058309 k( 7) = ( 0.0000000 0.3863648 0.6693995), wk = 0.0058309 k( 8) = ( 0.0000000 0.3863648 1.1102673), wk = 0.0058309 k( 9) = ( 0.0000000 0.3863648 -1.5349397), wk = 0.0058309 k( 10) = ( 0.0000000 0.3863648 -1.0940718), wk = 0.0058309 k( 11) = ( 0.0000000 0.3863648 -0.6532040), wk = 0.0058309 k( 12) = ( 0.0000000 0.7727297 -0.4246724), wk = 0.0058309 k( 13) = ( 0.0000000 0.7727297 0.0161954), wk = 0.0058309 k( 14) = ( 0.0000000 0.7727297 0.4570633), wk = 0.0058309 k( 15) = ( 0.0000000 0.7727297 0.8979311), wk = 0.0058309 k( 16) = ( 0.0000000 0.7727297 -1.7472758), wk = 0.0058309 k( 17) = ( 0.0000000 0.7727297 -1.3064080), wk = 0.0058309 k( 18) = ( 0.0000000 0.7727297 -0.8655402), wk = 0.0058309 k( 19) = ( 0.0000000 1.1590945 -0.6370086), wk = 0.0058309 k( 20) = ( 0.0000000 1.1590945 -0.1961407), wk = 0.0058309 k( 21) = ( 0.0000000 1.1590945 0.2447271), wk = 0.0058309 k( 22) = ( 0.0000000 1.1590945 0.6855949), wk = 0.0058309 k( 23) = ( 0.0000000 1.1590945 -1.9596120), wk = 0.0058309 k( 24) = ( 0.0000000 1.1590945 -1.5187442), wk = 0.0058309 k( 25) = ( 0.0000000 1.1590945 -1.0778764), wk = 0.0058309 k( 26) = ( 0.1428571 -0.3589841 -0.2123362), wk = 0.0058309 k( 27) = ( 0.1428571 -0.3589841 0.2285316), wk = 0.0058309 k( 28) = ( 0.1428571 -0.3589841 0.6693995), wk = 0.0058309 k( 29) = ( 0.1428571 -0.3589841 1.1102673), wk = 0.0058309 k( 30) = ( 0.1428571 -0.3589841 -1.5349397), wk = 0.0058309 k( 31) = ( 0.1428571 -0.3589841 -1.0940718), wk = 0.0058309 k( 32) = ( 0.1428571 -0.3589841 -0.6532040), wk = 0.0058309 k( 33) = ( 0.1428571 0.0273807 -0.4246724), wk = 0.0058309 k( 34) = ( 0.1428571 0.0273807 0.0161954), wk = 0.0058309 k( 35) = ( 0.1428571 0.0273807 0.4570633), wk = 0.0058309 k( 36) = ( 0.1428571 0.0273807 0.8979311), wk = 0.0058309 k( 37) = ( 0.1428571 0.0273807 -1.7472758), wk = 0.0058309 k( 38) = ( 0.1428571 0.0273807 -1.3064080), wk = 0.0058309 k( 39) = ( 0.1428571 0.0273807 -0.8655402), wk = 0.0058309 k( 40) = ( 0.1428571 0.4137455 -0.6370086), wk = 0.0058309 k( 41) = ( 0.1428571 0.4137455 -0.1961407), wk = 0.0058309 k( 42) = ( 0.1428571 0.4137455 0.2447271), wk = 0.0058309 k( 43) = ( 0.1428571 0.4137455 0.6855949), wk = 0.0058309 k( 44) = ( 0.1428571 0.4137455 -1.9596120), wk = 0.0058309 k( 45) = ( 0.1428571 0.4137455 -1.5187442), wk = 0.0058309 k( 46) = ( 0.1428571 0.4137455 -1.0778764), wk = 0.0058309 k( 47) = ( 0.1428571 0.8001103 -0.8493447), wk = 0.0058309 k( 48) = ( 0.1428571 0.8001103 -0.4084769), wk = 0.0058309 k( 49) = ( 0.1428571 0.8001103 0.0323909), wk = 0.0058309 k( 50) = ( 0.1428571 0.8001103 0.4732587), wk = 0.0058309 k( 51) = ( 0.1428571 0.8001103 -2.1719482), wk = 0.0058309 k( 52) = ( 0.1428571 0.8001103 -1.7310804), wk = 0.0058309 k( 53) = ( 0.1428571 0.8001103 -1.2902126), wk = 0.0058309 k( 54) = ( 0.1428571 -1.5180786 0.4246724), wk = 0.0058309 k( 55) = ( 0.1428571 -1.5180786 0.8655402), wk = 0.0058309 k( 56) = ( 0.1428571 -1.5180786 1.3064080), wk = 0.0058309 k( 57) = ( 0.1428571 -1.5180786 1.7472758), wk = 0.0058309 k( 58) = ( 0.1428571 -1.5180786 -0.8979311), wk = 0.0058309 k( 59) = ( 0.1428571 -1.5180786 -0.4570633), wk = 0.0058309 k( 60) = ( 0.1428571 -1.5180786 -0.0161954), wk = 0.0058309 k( 61) = ( 0.1428571 -1.1317138 0.2123362), wk = 0.0058309 k( 62) = ( 0.1428571 -1.1317138 0.6532040), wk = 0.0058309 k( 63) = ( 0.1428571 -1.1317138 1.0940718), wk = 0.0058309 k( 64) = ( 0.1428571 -1.1317138 1.5349397), wk = 0.0058309 k( 65) = ( 0.1428571 -1.1317138 -1.1102673), wk = 0.0058309 k( 66) = ( 0.1428571 -1.1317138 -0.6693995), wk = 0.0058309 k( 67) = ( 0.1428571 -1.1317138 -0.2285316), wk = 0.0058309 k( 68) = ( 0.1428571 -0.7453490 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.7453490 0.4408678), wk = 0.0058309 k( 70) = ( 0.1428571 -0.7453490 0.8817356), wk = 0.0058309 k( 71) = ( 0.1428571 -0.7453490 1.3226035), wk = 0.0058309 k( 72) = ( 0.1428571 -0.7453490 -1.3226035), wk = 0.0058309 k( 73) = ( 0.1428571 -0.7453490 -0.8817356), wk = 0.0058309 k( 74) = ( 0.1428571 -0.7453490 -0.4408678), wk = 0.0058309 k( 75) = ( 0.2857143 -0.7179683 -0.4246724), wk = 0.0058309 k( 76) = ( 0.2857143 -0.7179683 0.0161954), wk = 0.0058309 k( 77) = ( 0.2857143 -0.7179683 0.4570633), wk = 0.0058309 k( 78) = ( 0.2857143 -0.7179683 0.8979311), wk = 0.0058309 k( 79) = ( 0.2857143 -0.7179683 -1.7472758), wk = 0.0058309 k( 80) = ( 0.2857143 -0.7179683 -1.3064080), wk = 0.0058309 k( 81) = ( 0.2857143 -0.7179683 -0.8655402), wk = 0.0058309 k( 82) = ( 0.2857143 -0.3316035 -0.6370086), wk = 0.0058309 k( 83) = ( 0.2857143 -0.3316035 -0.1961407), wk = 0.0058309 k( 84) = ( 0.2857143 -0.3316035 0.2447271), wk = 0.0058309 k( 85) = ( 0.2857143 -0.3316035 0.6855949), wk = 0.0058309 k( 86) = ( 0.2857143 -0.3316035 -1.9596120), wk = 0.0058309 k( 87) = ( 0.2857143 -0.3316035 -1.5187442), wk = 0.0058309 k( 88) = ( 0.2857143 -0.3316035 -1.0778764), wk = 0.0058309 k( 89) = ( 0.2857143 0.0547614 -0.8493447), wk = 0.0058309 k( 90) = ( 0.2857143 0.0547614 -0.4084769), wk = 0.0058309 k( 91) = ( 0.2857143 0.0547614 0.0323909), wk = 0.0058309 k( 92) = ( 0.2857143 0.0547614 0.4732587), wk = 0.0058309 k( 93) = ( 0.2857143 0.0547614 -2.1719482), wk = 0.0058309 k( 94) = ( 0.2857143 0.0547614 -1.7310804), wk = 0.0058309 k( 95) = ( 0.2857143 0.0547614 -1.2902126), wk = 0.0058309 k( 96) = ( 0.2857143 0.4411262 -1.0616809), wk = 0.0058309 k( 97) = ( 0.2857143 0.4411262 -0.6208131), wk = 0.0058309 k( 98) = ( 0.2857143 0.4411262 -0.1799453), wk = 0.0058309 k( 99) = ( 0.2857143 0.4411262 0.2609225), wk = 0.0058309 k( 100) = ( 0.2857143 0.4411262 -2.3842844), wk = 0.0058309 k( 101) = ( 0.2857143 0.4411262 -1.9434166), wk = 0.0058309 k( 102) = ( 0.2857143 0.4411262 -1.5025488), wk = 0.0058309 k( 103) = ( 0.2857143 -1.8770628 0.2123362), wk = 0.0058309 k( 104) = ( 0.2857143 -1.8770628 0.6532040), wk = 0.0058309 k( 105) = ( 0.2857143 -1.8770628 1.0940718), wk = 0.0058309 k( 106) = ( 0.2857143 -1.8770628 1.5349397), wk = 0.0058309 k( 107) = ( 0.2857143 -1.8770628 -1.1102673), wk = 0.0058309 k( 108) = ( 0.2857143 -1.8770628 -0.6693995), wk = 0.0058309 k( 109) = ( 0.2857143 -1.8770628 -0.2285316), wk = 0.0058309 k( 110) = ( 0.2857143 -1.4906980 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -1.4906980 0.4408678), wk = 0.0058309 k( 112) = ( 0.2857143 -1.4906980 0.8817356), wk = 0.0058309 k( 113) = ( 0.2857143 -1.4906980 1.3226035), wk = 0.0058309 k( 114) = ( 0.2857143 -1.4906980 -1.3226035), wk = 0.0058309 k( 115) = ( 0.2857143 -1.4906980 -0.8817356), wk = 0.0058309 k( 116) = ( 0.2857143 -1.4906980 -0.4408678), wk = 0.0058309 k( 117) = ( 0.2857143 -1.1043331 -0.2123362), wk = 0.0058309 k( 118) = ( 0.2857143 -1.1043331 0.2285316), wk = 0.0058309 k( 119) = ( 0.2857143 -1.1043331 0.6693995), wk = 0.0058309 k( 120) = ( 0.2857143 -1.1043331 1.1102673), wk = 0.0058309 k( 121) = ( 0.2857143 -1.1043331 -1.5349397), wk = 0.0058309 k( 122) = ( 0.2857143 -1.1043331 -1.0940718), wk = 0.0058309 k( 123) = ( 0.2857143 -1.1043331 -0.6532040), wk = 0.0058309 k( 124) = ( 0.4285714 -1.0769524 -0.6370086), wk = 0.0058309 k( 125) = ( 0.4285714 -1.0769524 -0.1961407), wk = 0.0058309 k( 126) = ( 0.4285714 -1.0769524 0.2447271), wk = 0.0058309 k( 127) = ( 0.4285714 -1.0769524 0.6855949), wk = 0.0058309 k( 128) = ( 0.4285714 -1.0769524 -1.9596120), wk = 0.0058309 k( 129) = ( 0.4285714 -1.0769524 -1.5187442), wk = 0.0058309 k( 130) = ( 0.4285714 -1.0769524 -1.0778764), wk = 0.0058309 k( 131) = ( 0.4285714 -0.6905876 -0.8493447), wk = 0.0058309 k( 132) = ( 0.4285714 -0.6905876 -0.4084769), wk = 0.0058309 k( 133) = ( 0.4285714 -0.6905876 0.0323909), wk = 0.0058309 k( 134) = ( 0.4285714 -0.6905876 0.4732587), wk = 0.0058309 k( 135) = ( 0.4285714 -0.6905876 -2.1719482), wk = 0.0058309 k( 136) = ( 0.4285714 -0.6905876 -1.7310804), wk = 0.0058309 k( 137) = ( 0.4285714 -0.6905876 -1.2902126), wk = 0.0058309 k( 138) = ( 0.4285714 -0.3042228 -1.0616809), wk = 0.0058309 k( 139) = ( 0.4285714 -0.3042228 -0.6208131), wk = 0.0058309 k( 140) = ( 0.4285714 -0.3042228 -0.1799453), wk = 0.0058309 k( 141) = ( 0.4285714 -0.3042228 0.2609225), wk = 0.0058309 k( 142) = ( 0.4285714 -0.3042228 -2.3842844), wk = 0.0058309 k( 143) = ( 0.4285714 -0.3042228 -1.9434166), wk = 0.0058309 k( 144) = ( 0.4285714 -0.3042228 -1.5025488), wk = 0.0058309 k( 145) = ( 0.4285714 0.0821420 -1.2740171), wk = 0.0058309 k( 146) = ( 0.4285714 0.0821420 -0.8331493), wk = 0.0058309 k( 147) = ( 0.4285714 0.0821420 -0.3922815), wk = 0.0058309 k( 148) = ( 0.4285714 0.0821420 0.0485863), wk = 0.0058309 k( 149) = ( 0.4285714 0.0821420 -2.5966206), wk = 0.0058309 k( 150) = ( 0.4285714 0.0821420 -2.1557528), wk = 0.0058309 k( 151) = ( 0.4285714 0.0821420 -1.7148849), wk = 0.0058309 k( 152) = ( 0.4285714 -2.2360469 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -2.2360469 0.4408678), wk = 0.0058309 k( 154) = ( 0.4285714 -2.2360469 0.8817356), wk = 0.0058309 k( 155) = ( 0.4285714 -2.2360469 1.3226035), wk = 0.0058309 k( 156) = ( 0.4285714 -2.2360469 -1.3226035), wk = 0.0058309 k( 157) = ( 0.4285714 -2.2360469 -0.8817356), wk = 0.0058309 k( 158) = ( 0.4285714 -2.2360469 -0.4408678), wk = 0.0058309 k( 159) = ( 0.4285714 -1.8496821 -0.2123362), wk = 0.0058309 k( 160) = ( 0.4285714 -1.8496821 0.2285316), wk = 0.0058309 k( 161) = ( 0.4285714 -1.8496821 0.6693995), wk = 0.0058309 k( 162) = ( 0.4285714 -1.8496821 1.1102673), wk = 0.0058309 k( 163) = ( 0.4285714 -1.8496821 -1.5349397), wk = 0.0058309 k( 164) = ( 0.4285714 -1.8496821 -1.0940718), wk = 0.0058309 k( 165) = ( 0.4285714 -1.8496821 -0.6532040), wk = 0.0058309 k( 166) = ( 0.4285714 -1.4633173 -0.4246724), wk = 0.0058309 k( 167) = ( 0.4285714 -1.4633173 0.0161954), wk = 0.0058309 k( 168) = ( 0.4285714 -1.4633173 0.4570633), wk = 0.0058309 k( 169) = ( 0.4285714 -1.4633173 0.8979311), wk = 0.0058309 k( 170) = ( 0.4285714 -1.4633173 -1.7472758), wk = 0.0058309 k( 171) = ( 0.4285714 -1.4633173 -1.3064080), wk = 0.0058309 k( 172) = ( 0.4285714 -1.4633173 -0.8655402), wk = 0.0058309 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 = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0058309 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0058309 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0058309 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0058309 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0058309 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0058309 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0058309 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0000000 0.2857143), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0000000 0.4285714), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0000000 -0.4285714), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0000000 -0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0000000 -0.1428571), wk = 0.0058309 k( 33) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 0.1428571 -0.4285714), wk = 0.0058309 k( 38) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0058309 k( 39) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 40) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0058309 k( 41) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 42) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 44) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0058309 k( 45) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0058309 k( 46) = ( 0.1428571 0.2857143 -0.1428571), wk = 0.0058309 k( 47) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0058309 k( 48) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 49) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 50) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 51) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0058309 k( 52) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 53) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4285714 -0.2857143), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4285714 -0.1428571), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2857143 -0.2857143), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2857143 -0.1428571), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 75) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0058309 k( 76) = ( 0.2857143 -0.0000000 0.1428571), wk = 0.0058309 k( 77) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0058309 k( 78) = ( 0.2857143 -0.0000000 0.4285714), wk = 0.0058309 k( 79) = ( 0.2857143 -0.0000000 -0.4285714), wk = 0.0058309 k( 80) = ( 0.2857143 -0.0000000 -0.2857143), wk = 0.0058309 k( 81) = ( 0.2857143 -0.0000000 -0.1428571), wk = 0.0058309 k( 82) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0058309 k( 83) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 84) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 85) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 86) = ( 0.2857143 0.1428571 -0.4285714), wk = 0.0058309 k( 87) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0058309 k( 88) = ( 0.2857143 0.1428571 -0.1428571), wk = 0.0058309 k( 89) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0058309 k( 90) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 91) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 92) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 93) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0058309 k( 94) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 95) = ( 0.2857143 0.2857143 -0.1428571), wk = 0.0058309 k( 96) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0058309 k( 97) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 98) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 99) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 100) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0058309 k( 101) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0058309 k( 102) = ( 0.2857143 0.4285714 -0.1428571), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4285714 -0.1428571), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0058309 k( 124) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0058309 k( 125) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0058309 k( 126) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0058309 k( 127) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0058309 k( 128) = ( 0.4285714 -0.0000000 -0.4285714), wk = 0.0058309 k( 129) = ( 0.4285714 -0.0000000 -0.2857143), wk = 0.0058309 k( 130) = ( 0.4285714 -0.0000000 -0.1428571), wk = 0.0058309 k( 131) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0058309 k( 132) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 133) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 134) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 135) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0058309 k( 136) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 137) = ( 0.4285714 0.1428571 -0.1428571), wk = 0.0058309 k( 138) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0058309 k( 139) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 140) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 141) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 142) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0058309 k( 143) = ( 0.4285714 0.2857143 -0.2857143), wk = 0.0058309 k( 144) = ( 0.4285714 0.2857143 -0.1428571), wk = 0.0058309 k( 145) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0058309 k( 146) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 147) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 149) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 150) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0058309 k( 151) = ( 0.4285714 0.4285714 -0.1428571), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2857143 -0.4285714), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2857143 -0.2857143), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2857143 -0.1428571), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1428571 -0.4285714), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1428571 -0.2857143), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 71917 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 39491 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 290, 26) NL pseudopotentials 0.14 Mb ( 145, 62) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.02 Mb ( 1998) G-vector shells 0.01 Mb ( 1705) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 290, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 62, 2, 26) Arrays for rho mixing 4.27 Mb ( 34992, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 17.99374, renormalised to 18.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 14.7 secs per-process dynamical memory: 59.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 46.6 secs total energy = -98.09453065 Ry Harris-Foulkes estimate = -98.48681392 Ry estimated scf accuracy < 0.47258518 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 10.2 total cpu time spent up to now is 121.8 secs total energy = -96.45458066 Ry Harris-Foulkes estimate = -101.06518292 Ry estimated scf accuracy < 35.60948607 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 6.3 total cpu time spent up to now is 175.1 secs total energy = -98.46772062 Ry Harris-Foulkes estimate = -98.49969230 Ry estimated scf accuracy < 0.17993238 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 2.4 total cpu time spent up to now is 205.2 secs total energy = -98.48498594 Ry Harris-Foulkes estimate = -98.48711549 Ry estimated scf accuracy < 0.00668230 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-05, avg # of iterations = 6.6 total cpu time spent up to now is 256.7 secs total energy = -98.48776009 Ry Harris-Foulkes estimate = -98.48783177 Ry estimated scf accuracy < 0.00022637 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 6.2 total cpu time spent up to now is 297.0 secs total energy = -98.48781013 Ry Harris-Foulkes estimate = -98.48781414 Ry estimated scf accuracy < 0.00001454 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-08, avg # of iterations = 4.1 total cpu time spent up to now is 334.1 secs total energy = -98.48781467 Ry Harris-Foulkes estimate = -98.48781477 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 5.1 total cpu time spent up to now is 378.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4859 PWs) bands (ev): -40.8504 -40.8504 -22.0383 -22.0383 -21.6775 -21.6775 -21.6127 -21.6127 -7.5934 -7.5934 -4.0327 -4.0327 -0.8054 -0.8054 1.6558 1.6558 2.7418 2.7418 3.7654 3.7654 3.9111 3.9111 3.9649 3.9649 3.9939 3.9940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4409 ( 4921 PWs) bands (ev): -40.8491 -40.8491 -22.0427 -22.0427 -21.6816 -21.6816 -21.6229 -21.6229 -7.3826 -7.3826 -3.9570 -3.9570 -0.5029 -0.5029 1.7884 1.7884 1.9837 1.9837 3.2766 3.2766 3.4349 3.4349 3.6879 3.6879 4.1010 4.1010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8191 0.8191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8817 ( 4950 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7798 -6.7798 -3.9147 -3.9147 0.3131 0.3131 0.4915 0.4915 1.9545 1.9545 2.7652 2.7652 3.1071 3.1071 3.2877 3.2877 3.4826 3.4826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9749 0.9749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.3226 ( 4962 PWs) bands (ev): -40.8436 -40.8436 -22.0636 -22.0636 -21.7037 -21.7037 -21.6539 -21.6539 -5.9627 -5.9627 -4.3289 -4.3289 -0.0770 -0.0770 1.2147 1.2147 1.5293 1.5293 2.3723 2.3723 2.6583 2.6583 3.2245 3.2245 3.6487 3.6487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3864-0.2123 ( 4921 PWs) bands (ev): -40.8491 -40.8491 -22.0427 -22.0427 -21.6816 -21.6816 -21.6229 -21.6229 -7.3826 -7.3826 -3.9570 -3.9570 -0.5029 -0.5029 1.7884 1.7884 1.9837 1.9837 3.2766 3.2766 3.4349 3.4349 3.6879 3.6879 4.1010 4.1010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8192 0.8192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3864 0.2285 ( 4927 PWs) bands (ev): -40.8491 -40.8491 -22.0427 -22.0427 -21.6816 -21.6816 -21.6229 -21.6229 -7.3825 -7.3825 -3.9578 -3.9578 -0.4931 -0.4931 1.7181 1.7181 2.0354 2.0354 3.2780 3.2780 3.4344 3.4344 3.6853 3.6853 4.0997 4.0997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0925 0.0925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3864 0.6694 ( 4939 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6885 -21.6885 -21.6381 -21.6381 -6.9738 -6.9738 -3.8920 -3.8920 0.0769 0.0769 0.9992 0.9992 1.9265 1.9265 2.2880 2.2880 3.2960 3.2960 3.3212 3.3212 3.9001 3.9001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3864 1.1103 ( 4968 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6553 -21.6553 -6.2300 -6.2300 -4.0967 -4.0967 0.1859 0.1859 1.1187 1.1187 1.2361 1.2361 2.0426 2.0426 2.8481 2.8481 3.2874 3.2874 3.7215 3.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0565 0.0565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3864-1.5349 ( 4962 PWs) bands (ev): -40.8430 -40.8430 -22.0657 -22.0657 -21.7026 -21.7026 -21.6620 -21.6620 -5.6040 -5.6040 -4.5501 -4.5501 0.0279 0.0279 1.1364 1.1364 1.4236 1.4236 1.9967 1.9967 2.5972 2.5972 3.2829 3.2829 3.7774 3.7774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6354 0.6354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3864-1.0941 ( 4967 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6553 -21.6553 -6.2301 -6.2301 -4.0964 -4.0964 0.2057 0.2057 1.0363 1.0363 1.2549 1.2549 2.1160 2.1160 2.8601 2.8601 3.2459 3.2459 3.6454 3.6454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3864-0.6532 ( 4938 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6885 -21.6885 -21.6381 -21.6381 -6.9739 -6.9739 -3.8908 -3.8908 0.0605 0.0605 0.9772 0.9772 2.0012 2.0012 2.3401 2.3401 3.2073 3.2073 3.2964 3.2964 3.8870 3.8870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5571 0.5571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7727-0.4247 ( 4950 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7798 -6.7798 -3.9147 -3.9147 0.3131 0.3131 0.4915 0.4915 1.9545 1.9545 2.7652 2.7653 3.1071 3.1071 3.2877 3.2877 3.4826 3.4826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9749 0.9749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7727 0.0162 ( 4939 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6886 -21.6886 -21.6381 -21.6381 -6.9738 -6.9738 -3.8920 -3.8920 0.0769 0.0769 0.9992 0.9992 1.9265 1.9265 2.2880 2.2880 3.2960 3.2960 3.3212 3.3212 3.9001 3.9001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7727 0.4571 ( 4950 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7797 -6.7797 -3.9158 -3.9158 0.2216 0.2216 0.6354 0.6354 1.9597 1.9597 2.7653 2.7653 2.8763 2.8763 3.2202 3.2202 3.7433 3.7433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9637 0.9637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7727 0.8979 ( 4946 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2299 -6.2299 -4.0969 -4.0969 0.1604 0.1604 1.0793 1.0793 1.3834 1.3834 1.9991 1.9991 2.9066 2.9066 3.0865 3.0865 3.8577 3.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5932 0.5932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7727-1.7473 ( 4950 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4577 -5.4577 -4.5870 -4.5870 0.1771 0.1771 0.6554 0.6554 1.3624 1.3624 2.3093 2.3093 2.6189 2.6189 3.3083 3.3083 3.6838 3.6838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7727-1.3064 ( 4948 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4577 -5.4577 -4.5870 -4.5870 0.1774 0.1774 0.6792 0.6792 1.3510 1.3510 2.2685 2.2685 2.5704 2.5704 3.3182 3.3182 3.8429 3.8430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7727-0.8655 ( 4967 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6553 -21.6553 -6.2301 -6.2301 -4.0964 -4.0964 0.2057 0.2057 1.0363 1.0363 1.2549 1.2549 2.1160 2.1160 2.8601 2.8601 3.2459 3.2459 3.6454 3.6454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.1591-0.6370 ( 4962 PWs) bands (ev): -40.8436 -40.8436 -22.0636 -22.0636 -21.7037 -21.7037 -21.6539 -21.6539 -5.9627 -5.9627 -4.3289 -4.3289 -0.0770 -0.0770 1.2147 1.2147 1.5293 1.5293 2.3723 2.3723 2.6583 2.6583 3.2245 3.2245 3.6487 3.6487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1591-0.1961 ( 4968 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6553 -21.6553 -6.2300 -6.2300 -4.0967 -4.0967 0.1858 0.1858 1.1187 1.1187 1.2361 1.2361 2.0426 2.0426 2.8481 2.8481 3.2874 3.2874 3.7215 3.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0565 0.0565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.1591 0.2447 ( 4946 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2299 -6.2299 -4.0969 -4.0969 0.1604 0.1604 1.0793 1.0793 1.3833 1.3833 1.9992 1.9992 2.9066 2.9066 3.0865 3.0865 3.8577 3.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5930 0.5930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.1591 0.6856 ( 4938 PWs) bands (ev): -40.8436 -40.8436 -22.0635 -22.0635 -21.7036 -21.7036 -21.6539 -21.6539 -5.9624 -5.9624 -4.3292 -4.3292 -0.1061 -0.1061 1.1715 1.1715 1.7248 1.7248 2.3739 2.3740 2.8011 2.8011 2.9074 2.9074 3.8611 3.8611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1591-1.9596 ( 4940 PWs) bands (ev): -40.8430 -40.8430 -22.0656 -22.0656 -21.7026 -21.7026 -21.6619 -21.6619 -5.6038 -5.6038 -4.5503 -4.5503 0.0087 0.0087 1.1180 1.1180 1.4200 1.4200 2.1147 2.1147 2.7488 2.7488 3.1119 3.1119 3.7840 3.7840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.1591-1.5187 ( 4950 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4577 -5.4577 -4.5870 -4.5870 0.1771 0.1771 0.6554 0.6554 1.3624 1.3624 2.3093 2.3093 2.6189 2.6189 3.3083 3.3083 3.6838 3.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1591-1.0779 ( 4962 PWs) bands (ev): -40.8430 -40.8430 -22.0657 -22.0657 -21.7026 -21.7026 -21.6620 -21.6620 -5.6040 -5.6040 -4.5501 -4.5501 0.0279 0.0279 1.1364 1.1364 1.4236 1.4236 1.9967 1.9967 2.5972 2.5972 3.2829 3.2829 3.7774 3.7774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6354 0.6354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3590-0.2123 ( 4921 PWs) bands (ev): -40.8491 -40.8491 -22.0427 -22.0427 -21.6816 -21.6816 -21.6229 -21.6229 -7.3826 -7.3826 -3.9570 -3.9570 -0.5029 -0.5029 1.7884 1.7884 1.9837 1.9837 3.2766 3.2766 3.4349 3.4349 3.6879 3.6879 4.1010 4.1010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8191 0.8191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3590 0.2285 ( 4927 PWs) bands (ev): -40.8491 -40.8491 -22.0427 -22.0427 -21.6816 -21.6816 -21.6229 -21.6229 -7.3825 -7.3825 -3.9578 -3.9578 -0.4931 -0.4931 1.7181 1.7181 2.0354 2.0354 3.2780 3.2780 3.4345 3.4345 3.6853 3.6853 4.0997 4.0997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0925 0.0925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3590 0.6694 ( 4939 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6885 -21.6885 -21.6381 -21.6381 -6.9738 -6.9738 -3.8920 -3.8920 0.0769 0.0769 0.9992 0.9992 1.9265 1.9265 2.2880 2.2880 3.2960 3.2960 3.3212 3.3212 3.9001 3.9001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3590 1.1103 ( 4968 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6553 -21.6553 -6.2300 -6.2300 -4.0967 -4.0967 0.1859 0.1859 1.1187 1.1187 1.2361 1.2361 2.0426 2.0426 2.8481 2.8481 3.2874 3.2874 3.7215 3.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0565 0.0565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3590-1.5349 ( 4962 PWs) bands (ev): -40.8430 -40.8430 -22.0657 -22.0657 -21.7026 -21.7026 -21.6620 -21.6620 -5.6040 -5.6040 -4.5501 -4.5501 0.0279 0.0279 1.1364 1.1364 1.4236 1.4236 1.9967 1.9967 2.5972 2.5972 3.2829 3.2829 3.7774 3.7774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6354 0.6354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3590-1.0941 ( 4967 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6553 -21.6553 -6.2301 -6.2301 -4.0964 -4.0964 0.2057 0.2057 1.0363 1.0363 1.2549 1.2549 2.1159 2.1159 2.8601 2.8601 3.2459 3.2459 3.6454 3.6454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3590-0.6532 ( 4938 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6885 -21.6885 -21.6381 -21.6381 -6.9739 -6.9739 -3.8908 -3.8908 0.0605 0.0605 0.9773 0.9773 2.0012 2.0012 2.3401 2.3401 3.2073 3.2073 3.2964 3.2964 3.8870 3.8870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5571 0.5571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0274-0.4247 ( 4927 PWs) bands (ev): -40.8491 -40.8491 -22.0427 -22.0427 -21.6816 -21.6816 -21.6229 -21.6229 -7.3825 -7.3825 -3.9578 -3.9578 -0.4931 -0.4931 1.7181 1.7181 2.0354 2.0354 3.2780 3.2780 3.4344 3.4345 3.6853 3.6853 4.0997 4.0997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0925 0.0925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0274 0.0162 ( 4872 PWs) bands (ev): -40.8504 -40.8504 -22.0383 -22.0383 -21.6775 -21.6775 -21.6127 -21.6127 -7.5933 -7.5933 -4.0356 -4.0356 -0.7718 -0.7718 1.4983 1.4983 2.8942 2.8942 3.7668 3.7668 3.9149 3.9150 3.9631 3.9631 3.9902 3.9905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.0274 0.4571 ( 4915 PWs) bands (ev): -40.8491 -40.8491 -22.0427 -22.0427 -21.6816 -21.6816 -21.6229 -21.6229 -7.3824 -7.3824 -3.9606 -3.9606 -0.4524 -0.4524 1.5358 1.5358 2.0848 2.0848 3.4048 3.4049 3.4694 3.4694 3.6909 3.6909 4.1020 4.1020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0274 0.8979 ( 4944 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7797 -6.7797 -3.9163 -3.9163 0.2475 0.2475 0.6444 0.6444 1.7637 1.7637 2.7637 2.7637 3.1236 3.1236 3.3821 3.3821 3.5450 3.5450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0274-1.7473 ( 4968 PWs) bands (ev): -40.8437 -40.8437 -22.0636 -22.0636 -21.7037 -21.7037 -21.6540 -21.6540 -5.9626 -5.9626 -4.3290 -4.3290 -0.0907 -0.0907 1.2352 1.2352 1.5583 1.5583 2.3724 2.3724 2.6607 2.6607 3.1530 3.1530 3.7268 3.7268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0274-1.3064 ( 4956 PWs) bands (ev): -40.8436 -40.8436 -22.0636 -22.0636 -21.7037 -21.7037 -21.6539 -21.6539 -5.9627 -5.9627 -4.3289 -4.3289 -0.0765 -0.0765 1.1800 1.1800 1.5734 1.5734 2.3728 2.3728 2.6892 2.6892 3.1906 3.1906 3.6340 3.6340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0274-0.8655 ( 4957 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7799 -6.7799 -3.9144 -3.9144 0.2929 0.2929 0.4996 0.4996 2.0524 2.0524 2.7676 2.7676 2.9631 2.9631 3.1998 3.1998 3.6001 3.6001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0282 0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4137-0.6370 ( 4939 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6885 -21.6885 -21.6381 -21.6381 -6.9738 -6.9738 -3.8920 -3.8920 0.0769 0.0769 0.9992 0.9992 1.9265 1.9265 2.2880 2.2880 3.2960 3.2960 3.3212 3.3212 3.9001 3.9001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4137-0.1961 ( 4915 PWs) bands (ev): -40.8491 -40.8491 -22.0427 -22.0427 -21.6816 -21.6816 -21.6229 -21.6229 -7.3824 -7.3824 -3.9606 -3.9606 -0.4524 -0.4524 1.5358 1.5358 2.0848 2.0848 3.4048 3.4049 3.4694 3.4694 3.6909 3.6909 4.1020 4.1020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4137 0.2447 ( 4916 PWs) bands (ev): -40.8491 -40.8491 -22.0427 -22.0427 -21.6816 -21.6816 -21.6229 -21.6229 -7.3823 -7.3823 -3.9624 -3.9624 -0.4281 -0.4281 1.4553 1.4553 2.1232 2.1232 3.4060 3.4060 3.4640 3.4640 3.6875 3.6875 4.0987 4.0987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4137 0.6856 ( 4934 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6885 -21.6885 -21.6381 -21.6381 -6.9736 -6.9736 -3.8948 -3.8948 0.1147 0.1147 1.0691 1.0691 1.7198 1.7198 2.2374 2.2374 3.2986 3.2986 3.5341 3.5341 3.9293 3.9293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4137-1.9596 ( 4965 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2299 -6.2299 -4.0972 -4.0972 0.1528 0.1528 1.1739 1.1739 1.3238 1.3238 1.9123 1.9123 2.8584 2.8585 3.2566 3.2566 3.8861 3.8861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4137-1.5187 ( 4953 PWs) bands (ev): -40.8430 -40.8430 -22.0657 -22.0657 -21.7026 -21.7026 -21.6620 -21.6620 -5.6039 -5.6039 -4.5502 -4.5502 0.0210 0.0210 1.1296 1.1296 1.4223 1.4223 2.0374 2.0374 2.6405 2.6405 3.2380 3.2380 3.7740 3.7741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0807 0.0807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4137-1.0779 ( 4953 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2301 -6.2301 -4.0965 -4.0965 0.1931 0.1931 1.0332 1.0332 1.3000 1.3000 2.1049 2.1049 2.8941 2.8941 3.1345 3.1345 3.7118 3.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8001-0.8493 ( 4968 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6553 -21.6553 -6.2300 -6.2300 -4.0967 -4.0967 0.1858 0.1858 1.1187 1.1187 1.2361 1.2361 2.0426 2.0426 2.8481 2.8481 3.2874 3.2874 3.7215 3.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0565 0.0565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8001-0.4085 ( 4944 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7797 -6.7797 -3.9163 -3.9163 0.2475 0.2475 0.6443 0.6443 1.7637 1.7637 2.7637 2.7637 3.1236 3.1236 3.3821 3.3821 3.5450 3.5450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8001 0.0324 ( 4934 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6885 -21.6885 -21.6381 -21.6381 -6.9736 -6.9736 -3.8948 -3.8948 0.1147 0.1147 1.0691 1.0691 1.7198 1.7198 2.2374 2.2374 3.2986 3.2986 3.5341 3.5341 3.9293 3.9293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8001 0.4733 ( 4945 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7795 -6.7795 -3.9177 -3.9177 0.1805 0.1805 0.7964 0.7964 1.7273 1.7273 2.7625 2.7625 2.9173 2.9173 3.2592 3.2592 3.9150 3.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8001-2.1719 ( 4944 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6979 -21.6979 -21.6552 -21.6552 -6.2298 -6.2298 -4.0974 -4.0974 0.1345 0.1345 1.1249 1.1249 1.5024 1.5024 1.8301 1.8301 2.8879 2.8879 3.1328 3.1328 4.0340 4.0340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.8001-1.7311 ( 4952 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4576 -5.4576 -4.5870 -4.5870 0.1770 0.1770 0.6428 0.6428 1.3686 1.3686 2.3281 2.3281 2.6489 2.6489 3.3375 3.3375 3.5784 3.5785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8001-1.2902 ( 4956 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4577 -5.4577 -4.5870 -4.5870 0.1773 0.1773 0.6717 0.6717 1.3545 1.3545 2.2819 2.2819 2.5847 2.5847 3.3071 3.3071 3.8247 3.8247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-1.5181 0.4247 ( 4962 PWs) bands (ev): -40.8430 -40.8430 -22.0657 -22.0657 -21.7026 -21.7026 -21.6620 -21.6620 -5.6040 -5.6040 -4.5501 -4.5501 0.0279 0.0279 1.1364 1.1364 1.4236 1.4236 1.9967 1.9967 2.5972 2.5972 3.2829 3.2829 3.7774 3.7774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6354 0.6354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.5181 0.8655 ( 4968 PWs) bands (ev): -40.8437 -40.8437 -22.0636 -22.0636 -21.7037 -21.7037 -21.6540 -21.6540 -5.9626 -5.9626 -4.3290 -4.3290 -0.0908 -0.0908 1.2352 1.2352 1.5583 1.5583 2.3724 2.3724 2.6607 2.6607 3.1530 3.1530 3.7268 3.7268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-1.5181 1.3064 ( 4965 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2299 -6.2299 -4.0972 -4.0972 0.1527 0.1527 1.1739 1.1739 1.3238 1.3238 1.9123 1.9123 2.8584 2.8584 3.2566 3.2566 3.8861 3.8861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.5181 1.7473 ( 4944 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6979 -21.6979 -21.6552 -21.6552 -6.2298 -6.2298 -4.0974 -4.0974 0.1345 0.1345 1.1249 1.1249 1.5024 1.5024 1.8301 1.8301 2.8879 2.8879 3.1328 3.1328 4.0340 4.0340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-1.5181-0.8979 ( 4944 PWs) bands (ev): -40.8436 -40.8436 -22.0635 -22.0635 -21.7036 -21.7036 -21.6539 -21.6539 -5.9624 -5.9624 -4.3293 -4.3293 -0.1134 -0.1134 1.1939 1.1939 1.7270 1.7270 2.3737 2.3737 2.7643 2.7643 2.9164 2.9164 3.9422 3.9423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-1.5181-0.4571 ( 4947 PWs) bands (ev): -40.8430 -40.8430 -22.0657 -22.0657 -21.7026 -21.7026 -21.6620 -21.6620 -5.6038 -5.6038 -4.5502 -4.5502 0.0124 0.0124 1.1215 1.1215 1.4207 1.4207 2.0902 2.0902 2.7085 2.7085 3.1593 3.1593 3.7801 3.7801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.5181-0.0162 ( 4956 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4577 -5.4577 -4.5870 -4.5870 0.1773 0.1773 0.6717 0.6717 1.3545 1.3545 2.2819 2.2819 2.5847 2.5847 3.3071 3.3071 3.8247 3.8247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-1.1317 0.2123 ( 4967 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6553 -21.6553 -6.2301 -6.2301 -4.0964 -4.0964 0.2057 0.2057 1.0363 1.0363 1.2549 1.2549 2.1160 2.1160 2.8601 2.8601 3.2459 3.2459 3.6454 3.6454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.1317 0.6532 ( 4956 PWs) bands (ev): -40.8436 -40.8436 -22.0636 -22.0636 -21.7037 -21.7037 -21.6539 -21.6539 -5.9627 -5.9627 -4.3289 -4.3289 -0.0765 -0.0765 1.1800 1.1800 1.5734 1.5734 2.3728 2.3728 2.6892 2.6892 3.1906 3.1906 3.6340 3.6340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-1.1317 1.0941 ( 4953 PWs) bands (ev): -40.8430 -40.8430 -22.0657 -22.0657 -21.7026 -21.7026 -21.6620 -21.6620 -5.6039 -5.6039 -4.5502 -4.5502 0.0210 0.0210 1.1296 1.1296 1.4223 1.4223 2.0374 2.0374 2.6405 2.6405 3.2380 3.2380 3.7740 3.7740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0807 0.0807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.1317 1.5349 ( 4952 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4576 -5.4576 -4.5870 -4.5870 0.1770 0.1770 0.6428 0.6428 1.3686 1.3686 2.3281 2.3281 2.6489 2.6489 3.3375 3.3375 3.5784 3.5784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-1.1317-1.1103 ( 4947 PWs) bands (ev): -40.8430 -40.8430 -22.0657 -22.0657 -21.7026 -21.7026 -21.6620 -21.6620 -5.6038 -5.6038 -4.5502 -4.5502 0.0124 0.0124 1.1215 1.1215 1.4207 1.4207 2.0902 2.0902 2.7085 2.7085 3.1593 3.1593 3.7801 3.7801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.1317-0.6694 ( 4950 PWs) bands (ev): -40.8436 -40.8436 -22.0635 -22.0635 -21.7036 -21.7036 -21.6539 -21.6539 -5.9626 -5.9626 -4.3291 -4.3291 -0.0897 -0.0897 1.1643 1.1643 1.6543 1.6543 2.3735 2.3735 2.7422 2.7422 3.0552 3.0552 3.7148 3.7148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-1.1317-0.2285 ( 4953 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2301 -6.2301 -4.0965 -4.0965 0.1931 0.1931 1.0332 1.0332 1.3000 1.3000 2.1049 2.1049 2.8941 2.8941 3.1345 3.1345 3.7117 3.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7453 0.0000 ( 4938 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6885 -21.6885 -21.6381 -21.6381 -6.9739 -6.9739 -3.8908 -3.8908 0.0605 0.0605 0.9772 0.9772 2.0012 2.0012 2.3401 2.3401 3.2073 3.2073 3.2964 3.2964 3.8870 3.8870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5571 0.5571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7453 0.4409 ( 4957 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7799 -6.7799 -3.9144 -3.9144 0.2929 0.2929 0.4996 0.4996 2.0524 2.0524 2.7676 2.7676 2.9631 2.9631 3.1998 3.1998 3.6001 3.6001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0282 0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7453 0.8817 ( 4953 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2301 -6.2301 -4.0965 -4.0965 0.1931 0.1931 1.0332 1.0332 1.3000 1.3000 2.1049 2.1049 2.8941 2.8941 3.1345 3.1345 3.7117 3.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7453 1.3226 ( 4956 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4577 -5.4577 -4.5870 -4.5870 0.1773 0.1773 0.6717 0.6717 1.3545 1.3545 2.2819 2.2819 2.5847 2.5847 3.3071 3.3071 3.8247 3.8247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.7453-1.3226 ( 4956 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4577 -5.4577 -4.5870 -4.5870 0.1773 0.1773 0.6717 0.6717 1.3545 1.3545 2.2819 2.2819 2.5847 2.5847 3.3071 3.3071 3.8247 3.8247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.7453-0.8817 ( 4953 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2301 -6.2301 -4.0965 -4.0965 0.1931 0.1931 1.0332 1.0332 1.3000 1.3000 2.1049 2.1049 2.8941 2.8941 3.1345 3.1345 3.7117 3.7117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7453-0.4409 ( 4957 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7799 -6.7799 -3.9144 -3.9144 0.2929 0.2929 0.4996 0.4996 2.0525 2.0525 2.7676 2.7676 2.9631 2.9631 3.1998 3.1998 3.6001 3.6001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0282 0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7180-0.4247 ( 4950 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7798 -6.7798 -3.9147 -3.9147 0.3131 0.3131 0.4915 0.4915 1.9545 1.9545 2.7652 2.7652 3.1071 3.1071 3.2877 3.2877 3.4826 3.4826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9749 0.9749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7180 0.0162 ( 4939 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6886 -21.6886 -21.6381 -21.6381 -6.9738 -6.9738 -3.8920 -3.8920 0.0769 0.0769 0.9992 0.9992 1.9265 1.9265 2.2880 2.2880 3.2960 3.2960 3.3212 3.3212 3.9001 3.9001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7180 0.4571 ( 4950 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7797 -6.7797 -3.9158 -3.9158 0.2216 0.2216 0.6354 0.6354 1.9597 1.9597 2.7653 2.7653 2.8763 2.8763 3.2202 3.2202 3.7433 3.7433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9637 0.9637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7180 0.8979 ( 4946 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2299 -6.2299 -4.0969 -4.0969 0.1604 0.1604 1.0793 1.0793 1.3834 1.3834 1.9992 1.9992 2.9066 2.9067 3.0865 3.0865 3.8577 3.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5931 0.5931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7180-1.7473 ( 4950 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4577 -5.4577 -4.5870 -4.5870 0.1771 0.1771 0.6554 0.6554 1.3624 1.3624 2.3093 2.3093 2.6189 2.6189 3.3083 3.3083 3.6838 3.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.7180-1.3064 ( 4948 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4577 -5.4577 -4.5870 -4.5870 0.1774 0.1774 0.6792 0.6792 1.3510 1.3510 2.2685 2.2685 2.5704 2.5704 3.3182 3.3182 3.8429 3.8430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.7180-0.8655 ( 4967 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6553 -21.6553 -6.2301 -6.2301 -4.0964 -4.0964 0.2057 0.2057 1.0363 1.0363 1.2549 1.2549 2.1159 2.1159 2.8601 2.8601 3.2459 3.2459 3.6454 3.6454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3316-0.6370 ( 4939 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6885 -21.6885 -21.6381 -21.6381 -6.9738 -6.9738 -3.8920 -3.8920 0.0769 0.0769 0.9992 0.9992 1.9265 1.9265 2.2880 2.2880 3.2960 3.2960 3.3212 3.3212 3.9001 3.9001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3316-0.1961 ( 4915 PWs) bands (ev): -40.8491 -40.8491 -22.0427 -22.0427 -21.6816 -21.6816 -21.6229 -21.6229 -7.3824 -7.3824 -3.9606 -3.9606 -0.4524 -0.4524 1.5358 1.5358 2.0848 2.0848 3.4049 3.4049 3.4694 3.4694 3.6909 3.6909 4.1020 4.1020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3316 0.2447 ( 4916 PWs) bands (ev): -40.8491 -40.8491 -22.0427 -22.0427 -21.6816 -21.6816 -21.6229 -21.6229 -7.3823 -7.3823 -3.9624 -3.9624 -0.4281 -0.4281 1.4553 1.4553 2.1232 2.1232 3.4060 3.4060 3.4640 3.4640 3.6875 3.6875 4.0986 4.0987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3316 0.6856 ( 4934 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6885 -21.6885 -21.6381 -21.6381 -6.9736 -6.9736 -3.8948 -3.8948 0.1147 0.1147 1.0691 1.0691 1.7198 1.7198 2.2374 2.2374 3.2986 3.2986 3.5341 3.5341 3.9293 3.9293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3316-1.9596 ( 4965 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2299 -6.2299 -4.0972 -4.0972 0.1528 0.1528 1.1739 1.1739 1.3238 1.3238 1.9123 1.9123 2.8584 2.8584 3.2566 3.2566 3.8861 3.8861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3316-1.5187 ( 4953 PWs) bands (ev): -40.8430 -40.8430 -22.0657 -22.0657 -21.7026 -21.7026 -21.6620 -21.6620 -5.6039 -5.6039 -4.5502 -4.5502 0.0210 0.0210 1.1296 1.1296 1.4223 1.4223 2.0374 2.0374 2.6405 2.6405 3.2380 3.2380 3.7741 3.7741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0807 0.0807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3316-1.0779 ( 4953 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2301 -6.2301 -4.0965 -4.0965 0.1931 0.1931 1.0332 1.0332 1.3000 1.3000 2.1049 2.1049 2.8941 2.8941 3.1345 3.1345 3.7117 3.7117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0548-0.8493 ( 4950 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7797 -6.7797 -3.9158 -3.9158 0.2216 0.2216 0.6354 0.6354 1.9597 1.9597 2.7653 2.7654 2.8763 2.8763 3.2202 3.2202 3.7433 3.7433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9637 0.9637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0548-0.4085 ( 4916 PWs) bands (ev): -40.8491 -40.8491 -22.0427 -22.0427 -21.6816 -21.6816 -21.6229 -21.6229 -7.3823 -7.3823 -3.9624 -3.9624 -0.4281 -0.4281 1.4553 1.4553 2.1232 2.1232 3.4060 3.4060 3.4640 3.4640 3.6875 3.6875 4.0986 4.0987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0548 0.0324 ( 4884 PWs) bands (ev): -40.8504 -40.8504 -22.0383 -22.0383 -21.6776 -21.6776 -21.6128 -21.6128 -7.5930 -7.5930 -4.0423 -4.0423 -0.6889 -0.6889 1.2177 1.2177 3.1472 3.1472 3.7701 3.7701 3.9252 3.9252 3.9590 3.9590 3.9799 3.9799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0548 0.4733 ( 4929 PWs) bands (ev): -40.8491 -40.8491 -22.0428 -22.0428 -21.6816 -21.6816 -21.6229 -21.6229 -7.3821 -7.3821 -3.9659 -3.9659 -0.3701 -0.3701 1.2881 1.2881 2.1363 2.1363 3.4254 3.4255 3.6202 3.6202 3.7111 3.7111 4.0916 4.0916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.0548-2.1719 ( 4946 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7795 -6.7795 -3.9182 -3.9182 0.1965 0.1965 0.8255 0.8255 1.5778 1.5778 2.7632 2.7632 3.0823 3.0824 3.3258 3.3258 3.7902 3.7903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0548-1.7311 ( 4973 PWs) bands (ev): -40.8437 -40.8437 -22.0636 -22.0636 -21.7037 -21.7037 -21.6540 -21.6540 -5.9625 -5.9625 -4.3292 -4.3292 -0.1068 -0.1068 1.2212 1.2212 1.6498 1.6498 2.3730 2.3730 2.6970 2.6970 3.0329 3.0329 3.8280 3.8280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0548-1.2902 ( 4950 PWs) bands (ev): -40.8436 -40.8436 -22.0635 -22.0635 -21.7036 -21.7036 -21.6539 -21.6539 -5.9626 -5.9626 -4.3291 -4.3291 -0.0897 -0.0897 1.1643 1.1643 1.6543 1.6543 2.3735 2.3735 2.7422 2.7422 3.0552 3.0552 3.7148 3.7148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4411-1.0617 ( 4946 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2299 -6.2299 -4.0969 -4.0969 0.1604 0.1604 1.0793 1.0793 1.3833 1.3833 1.9992 1.9992 2.9066 2.9066 3.0865 3.0865 3.8577 3.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5931 0.5931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4411-0.6208 ( 4934 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6885 -21.6885 -21.6381 -21.6381 -6.9736 -6.9736 -3.8948 -3.8948 0.1147 0.1147 1.0691 1.0691 1.7198 1.7198 2.2374 2.2374 3.2986 3.2986 3.5341 3.5341 3.9293 3.9293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4411-0.1799 ( 4929 PWs) bands (ev): -40.8491 -40.8491 -22.0428 -22.0428 -21.6816 -21.6816 -21.6229 -21.6229 -7.3821 -7.3821 -3.9659 -3.9659 -0.3701 -0.3701 1.2881 1.2881 2.1362 2.1362 3.4254 3.4255 3.6202 3.6202 3.7111 3.7111 4.0916 4.0916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4411 0.2609 ( 4912 PWs) bands (ev): -40.8491 -40.8491 -22.0427 -22.0427 -21.6816 -21.6816 -21.6229 -21.6229 -7.3820 -7.3820 -3.9673 -3.9673 -0.3474 -0.3474 1.2348 1.2348 2.1544 2.1544 3.4259 3.4260 3.6058 3.6058 3.7153 3.7153 4.0888 4.0888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4411-2.3843 ( 4934 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6885 -21.6885 -21.6381 -21.6381 -6.9734 -6.9734 -3.8971 -3.8971 0.1458 0.1458 1.1816 1.1816 1.4991 1.4991 2.2205 2.2205 3.3003 3.3003 3.6968 3.6968 3.9489 3.9489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4411-1.9434 ( 4950 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2298 -6.2298 -4.0975 -4.0975 0.1315 0.1315 1.1564 1.1564 1.5013 1.5013 1.7768 1.7768 2.8736 2.8736 3.1998 3.1998 4.0549 4.0551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4411-1.5025 ( 4947 PWs) bands (ev): -40.8430 -40.8430 -22.0657 -22.0657 -21.7026 -21.7026 -21.6620 -21.6620 -5.6038 -5.6038 -4.5502 -4.5502 0.0124 0.0124 1.1215 1.1215 1.4207 1.4207 2.0902 2.0902 2.7085 2.7085 3.1593 3.1593 3.7801 3.7801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.8771 0.2123 ( 4950 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4577 -5.4577 -4.5870 -4.5870 0.1771 0.1771 0.6554 0.6554 1.3624 1.3624 2.3093 2.3093 2.6189 2.6189 3.3083 3.3083 3.6839 3.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-1.8771 0.6532 ( 4965 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2299 -6.2299 -4.0972 -4.0972 0.1527 0.1527 1.1739 1.1739 1.3238 1.3238 1.9123 1.9123 2.8584 2.8584 3.2566 3.2566 3.8861 3.8861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.8771 1.0941 ( 4946 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7795 -6.7795 -3.9182 -3.9182 0.1965 0.1965 0.8255 0.8255 1.5778 1.5778 2.7632 2.7632 3.0823 3.0824 3.3258 3.3258 3.7902 3.7902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-1.8771 1.5349 ( 4934 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6885 -21.6885 -21.6381 -21.6381 -6.9734 -6.9734 -3.8971 -3.8971 0.1458 0.1458 1.1816 1.1816 1.4991 1.4991 2.2205 2.2205 3.3003 3.3003 3.6968 3.6968 3.9489 3.9489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-1.8771-1.1103 ( 4949 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7794 -6.7794 -3.9188 -3.9188 0.1732 0.1732 0.9036 0.9036 1.5399 1.5399 2.7628 2.7629 3.0011 3.0011 3.2938 3.2938 4.0021 4.0021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-1.8771-0.6694 ( 4950 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2298 -6.2298 -4.0975 -4.0975 0.1315 0.1315 1.1564 1.1564 1.5013 1.5013 1.7768 1.7768 2.8736 2.8736 3.1998 3.1998 4.0549 4.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-1.8771-0.2285 ( 4952 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4576 -5.4576 -4.5870 -4.5870 0.1770 0.1770 0.6428 0.6428 1.3686 1.3686 2.3281 2.3281 2.6489 2.6489 3.3375 3.3375 3.5784 3.5784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-1.4907 0.0000 ( 4948 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4577 -5.4577 -4.5870 -4.5870 0.1774 0.1774 0.6792 0.6792 1.3510 1.3510 2.2685 2.2685 2.5704 2.5704 3.3182 3.3182 3.8429 3.8430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-1.4907 0.4409 ( 4953 PWs) bands (ev): -40.8430 -40.8430 -22.0657 -22.0657 -21.7026 -21.7026 -21.6620 -21.6620 -5.6039 -5.6039 -4.5502 -4.5502 0.0210 0.0210 1.1296 1.1296 1.4223 1.4223 2.0374 2.0374 2.6405 2.6405 3.2380 3.2380 3.7740 3.7741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0807 0.0807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.4907 0.8817 ( 4973 PWs) bands (ev): -40.8437 -40.8437 -22.0636 -22.0636 -21.7037 -21.7037 -21.6540 -21.6540 -5.9625 -5.9625 -4.3292 -4.3292 -0.1068 -0.1068 1.2212 1.2212 1.6498 1.6498 2.3730 2.3731 2.6970 2.6970 3.0329 3.0329 3.8280 3.8280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-1.4907 1.3226 ( 4950 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2298 -6.2298 -4.0975 -4.0975 0.1315 0.1315 1.1564 1.1564 1.5013 1.5013 1.7768 1.7768 2.8736 2.8736 3.1998 3.1998 4.0548 4.0551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-1.4907-1.3226 ( 4950 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2298 -6.2298 -4.0975 -4.0975 0.1315 0.1315 1.1564 1.1564 1.5013 1.5013 1.7768 1.7768 2.8736 2.8736 3.1998 3.1998 4.0549 4.0551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-1.4907-0.8817 ( 4973 PWs) bands (ev): -40.8437 -40.8437 -22.0636 -22.0636 -21.7037 -21.7037 -21.6540 -21.6540 -5.9625 -5.9625 -4.3292 -4.3292 -0.1068 -0.1068 1.2212 1.2212 1.6498 1.6498 2.3730 2.3730 2.6970 2.6970 3.0329 3.0329 3.8280 3.8280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-1.4907-0.4409 ( 4953 PWs) bands (ev): -40.8430 -40.8430 -22.0657 -22.0657 -21.7026 -21.7026 -21.6620 -21.6620 -5.6039 -5.6039 -4.5502 -4.5502 0.0210 0.0210 1.1296 1.1296 1.4223 1.4223 2.0374 2.0374 2.6405 2.6405 3.2380 3.2380 3.7740 3.7741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0807 0.0807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1043-0.2123 ( 4967 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6553 -21.6553 -6.2301 -6.2301 -4.0964 -4.0964 0.2057 0.2057 1.0363 1.0363 1.2549 1.2549 2.1160 2.1160 2.8601 2.8601 3.2459 3.2459 3.6454 3.6454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1043 0.2285 ( 4953 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2301 -6.2301 -4.0965 -4.0965 0.1931 0.1931 1.0332 1.0332 1.3000 1.3000 2.1049 2.1049 2.8941 2.8941 3.1345 3.1345 3.7117 3.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1043 0.6694 ( 4950 PWs) bands (ev): -40.8436 -40.8436 -22.0635 -22.0635 -21.7036 -21.7036 -21.6539 -21.6539 -5.9626 -5.9626 -4.3291 -4.3291 -0.0897 -0.0897 1.1643 1.1643 1.6543 1.6543 2.3735 2.3735 2.7422 2.7422 3.0552 3.0552 3.7148 3.7148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-1.1043 1.1103 ( 4947 PWs) bands (ev): -40.8430 -40.8430 -22.0657 -22.0657 -21.7026 -21.7026 -21.6620 -21.6620 -5.6038 -5.6038 -4.5502 -4.5502 0.0124 0.0124 1.1215 1.1215 1.4207 1.4207 2.0902 2.0902 2.7085 2.7085 3.1593 3.1593 3.7801 3.7801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1043-1.5349 ( 4952 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4576 -5.4576 -4.5870 -4.5870 0.1770 0.1770 0.6428 0.6428 1.3686 1.3686 2.3281 2.3281 2.6489 2.6489 3.3375 3.3375 3.5784 3.5785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-1.1043-1.0941 ( 4953 PWs) bands (ev): -40.8430 -40.8430 -22.0657 -22.0657 -21.7026 -21.7026 -21.6620 -21.6620 -5.6039 -5.6039 -4.5502 -4.5502 0.0210 0.0210 1.1296 1.1296 1.4223 1.4223 2.0374 2.0374 2.6405 2.6405 3.2380 3.2380 3.7740 3.7741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0807 0.0807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1043-0.6532 ( 4956 PWs) bands (ev): -40.8436 -40.8436 -22.0636 -22.0636 -21.7037 -21.7037 -21.6539 -21.6539 -5.9627 -5.9627 -4.3289 -4.3289 -0.0765 -0.0765 1.1800 1.1800 1.5734 1.5734 2.3728 2.3728 2.6892 2.6892 3.1906 3.1906 3.6340 3.6340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-1.0770-0.6370 ( 4962 PWs) bands (ev): -40.8436 -40.8436 -22.0636 -22.0636 -21.7037 -21.7037 -21.6539 -21.6539 -5.9627 -5.9627 -4.3289 -4.3289 -0.0770 -0.0770 1.2147 1.2147 1.5293 1.5293 2.3723 2.3723 2.6583 2.6583 3.2245 3.2245 3.6487 3.6487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-1.0770-0.1961 ( 4968 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6553 -21.6553 -6.2300 -6.2300 -4.0967 -4.0967 0.1859 0.1859 1.1187 1.1187 1.2361 1.2361 2.0426 2.0426 2.8481 2.8481 3.2874 3.2874 3.7215 3.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0565 0.0565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0770 0.2447 ( 4946 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2299 -6.2299 -4.0969 -4.0969 0.1604 0.1604 1.0793 1.0793 1.3834 1.3834 1.9992 1.9992 2.9066 2.9067 3.0865 3.0865 3.8577 3.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5931 0.5931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0770 0.6856 ( 4938 PWs) bands (ev): -40.8436 -40.8436 -22.0635 -22.0635 -21.7036 -21.7036 -21.6539 -21.6539 -5.9624 -5.9624 -4.3292 -4.3292 -0.1061 -0.1061 1.1715 1.1715 1.7248 1.7248 2.3740 2.3740 2.8011 2.8011 2.9074 2.9074 3.8611 3.8611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-1.0770-1.9596 ( 4940 PWs) bands (ev): -40.8430 -40.8430 -22.0656 -22.0656 -21.7026 -21.7026 -21.6619 -21.6619 -5.6038 -5.6038 -4.5503 -4.5503 0.0087 0.0087 1.1180 1.1180 1.4200 1.4200 2.1147 2.1147 2.7488 2.7488 3.1119 3.1119 3.7840 3.7840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.0770-1.5187 ( 4950 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4577 -5.4577 -4.5870 -4.5870 0.1771 0.1771 0.6554 0.6554 1.3624 1.3624 2.3093 2.3093 2.6189 2.6189 3.3083 3.3083 3.6838 3.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-1.0770-1.0779 ( 4962 PWs) bands (ev): -40.8430 -40.8430 -22.0657 -22.0657 -21.7027 -21.7027 -21.6620 -21.6620 -5.6040 -5.6040 -4.5501 -4.5501 0.0279 0.0279 1.1364 1.1364 1.4236 1.4236 1.9967 1.9967 2.5972 2.5973 3.2829 3.2829 3.7774 3.7774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6354 0.6354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6906-0.8493 ( 4968 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6553 -21.6553 -6.2300 -6.2300 -4.0967 -4.0967 0.1859 0.1859 1.1187 1.1187 1.2361 1.2361 2.0426 2.0426 2.8481 2.8481 3.2874 3.2874 3.7215 3.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0565 0.0565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6906-0.4085 ( 4944 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7797 -6.7797 -3.9163 -3.9163 0.2475 0.2475 0.6444 0.6444 1.7637 1.7637 2.7637 2.7637 3.1236 3.1236 3.3821 3.3821 3.5450 3.5450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.6906 0.0324 ( 4934 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6885 -21.6885 -21.6381 -21.6381 -6.9736 -6.9736 -3.8948 -3.8948 0.1147 0.1147 1.0691 1.0691 1.7198 1.7198 2.2374 2.2374 3.2986 3.2986 3.5341 3.5341 3.9293 3.9293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.6906 0.4733 ( 4945 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7795 -6.7795 -3.9177 -3.9177 0.1805 0.1805 0.7964 0.7964 1.7273 1.7273 2.7625 2.7625 2.9173 2.9173 3.2592 3.2592 3.9150 3.9151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.6906-2.1719 ( 4944 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6979 -21.6979 -21.6552 -21.6552 -6.2298 -6.2298 -4.0974 -4.0974 0.1345 0.1345 1.1249 1.1249 1.5024 1.5024 1.8301 1.8301 2.8879 2.8879 3.1328 3.1328 4.0340 4.0340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.6906-1.7311 ( 4952 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4576 -5.4576 -4.5870 -4.5870 0.1770 0.1770 0.6428 0.6428 1.3686 1.3686 2.3281 2.3281 2.6489 2.6489 3.3375 3.3375 3.5784 3.5784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.6906-1.2902 ( 4956 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4577 -5.4577 -4.5870 -4.5870 0.1773 0.1773 0.6717 0.6717 1.3545 1.3545 2.2819 2.2819 2.5847 2.5847 3.3071 3.3071 3.8247 3.8247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3042-1.0617 ( 4946 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2299 -6.2299 -4.0969 -4.0969 0.1604 0.1604 1.0793 1.0793 1.3833 1.3833 1.9991 1.9991 2.9066 2.9066 3.0865 3.0865 3.8577 3.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5932 0.5932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3042-0.6208 ( 4934 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6885 -21.6885 -21.6381 -21.6381 -6.9736 -6.9736 -3.8948 -3.8948 0.1147 0.1147 1.0691 1.0691 1.7198 1.7198 2.2374 2.2374 3.2986 3.2986 3.5341 3.5341 3.9293 3.9293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3042-0.1799 ( 4929 PWs) bands (ev): -40.8491 -40.8491 -22.0428 -22.0428 -21.6816 -21.6816 -21.6229 -21.6229 -7.3821 -7.3821 -3.9659 -3.9659 -0.3701 -0.3701 1.2881 1.2881 2.1363 2.1363 3.4254 3.4254 3.6202 3.6202 3.7111 3.7111 4.0916 4.0916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3042 0.2609 ( 4912 PWs) bands (ev): -40.8491 -40.8491 -22.0427 -22.0427 -21.6816 -21.6816 -21.6229 -21.6229 -7.3820 -7.3820 -3.9673 -3.9673 -0.3474 -0.3474 1.2348 1.2348 2.1544 2.1544 3.4259 3.4259 3.6058 3.6058 3.7153 3.7153 4.0888 4.0888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3042-2.3843 ( 4934 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6885 -21.6885 -21.6381 -21.6381 -6.9734 -6.9734 -3.8971 -3.8971 0.1458 0.1458 1.1816 1.1816 1.4991 1.4991 2.2205 2.2205 3.3003 3.3003 3.6968 3.6968 3.9489 3.9489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3042-1.9434 ( 4950 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2298 -6.2298 -4.0975 -4.0975 0.1315 0.1315 1.1564 1.1564 1.5013 1.5013 1.7768 1.7768 2.8736 2.8736 3.1998 3.1998 4.0550 4.0551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3042-1.5025 ( 4947 PWs) bands (ev): -40.8430 -40.8430 -22.0657 -22.0657 -21.7026 -21.7026 -21.6620 -21.6620 -5.6038 -5.6038 -4.5502 -4.5502 0.0124 0.0124 1.1215 1.1215 1.4207 1.4207 2.0902 2.0902 2.7085 2.7085 3.1593 3.1594 3.7801 3.7801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0821-1.2740 ( 4938 PWs) bands (ev): -40.8436 -40.8436 -22.0635 -22.0635 -21.7036 -21.7036 -21.6539 -21.6539 -5.9624 -5.9624 -4.3292 -4.3292 -0.1061 -0.1061 1.1715 1.1715 1.7248 1.7248 2.3740 2.3740 2.8011 2.8011 2.9074 2.9074 3.8611 3.8611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0821-0.8331 ( 4945 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7795 -6.7795 -3.9177 -3.9177 0.1805 0.1805 0.7964 0.7964 1.7273 1.7273 2.7625 2.7625 2.9173 2.9173 3.2592 3.2592 3.9150 3.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0821-0.3923 ( 4912 PWs) bands (ev): -40.8491 -40.8491 -22.0427 -22.0427 -21.6816 -21.6816 -21.6229 -21.6229 -7.3820 -7.3820 -3.9673 -3.9673 -0.3474 -0.3474 1.2348 1.2348 2.1544 2.1544 3.4259 3.4259 3.6058 3.6058 3.7153 3.7153 4.0888 4.0888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0821 0.0486 ( 4881 PWs) bands (ev): -40.8504 -40.8504 -22.0383 -22.0383 -21.6776 -21.6776 -21.6128 -21.6128 -7.5927 -7.5927 -4.0475 -4.0475 -0.6126 -0.6126 1.0221 1.0221 3.2982 3.2982 3.7728 3.7728 3.9411 3.9411 3.9556 3.9556 4.5298 4.5299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0821-2.5966 ( 4922 PWs) bands (ev): -40.8491 -40.8491 -22.0427 -22.0427 -21.6816 -21.6816 -21.6229 -21.6229 -7.3819 -7.3819 -3.9689 -3.9689 -0.3180 -0.3180 1.1657 1.1657 2.1562 2.1562 3.4273 3.4273 3.6485 3.6485 3.7618 3.7618 4.0782 4.0782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0821-2.1558 ( 4949 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7794 -6.7794 -3.9188 -3.9188 0.1732 0.1732 0.9036 0.9036 1.5399 1.5399 2.7628 2.7628 3.0011 3.0011 3.2938 3.2938 4.0021 4.0021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0821-1.7149 ( 4944 PWs) bands (ev): -40.8436 -40.8436 -22.0635 -22.0635 -21.7036 -21.7036 -21.6539 -21.6539 -5.9624 -5.9624 -4.3293 -4.3293 -0.1134 -0.1134 1.1939 1.1939 1.7270 1.7270 2.3737 2.3737 2.7643 2.7643 2.9164 2.9164 3.9423 3.9423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-2.2360 0.0000 ( 4940 PWs) bands (ev): -40.8430 -40.8430 -22.0656 -22.0656 -21.7026 -21.7026 -21.6619 -21.6619 -5.6038 -5.6038 -4.5503 -4.5503 0.0087 0.0087 1.1180 1.1180 1.4200 1.4200 2.1147 2.1147 2.7488 2.7488 3.1119 3.1119 3.7840 3.7840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-2.2360 0.4409 ( 4944 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6979 -21.6979 -21.6552 -21.6552 -6.2298 -6.2298 -4.0974 -4.0974 0.1345 0.1345 1.1249 1.1249 1.5024 1.5024 1.8301 1.8301 2.8879 2.8879 3.1328 3.1328 4.0340 4.0340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-2.2360 0.8817 ( 4934 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6885 -21.6885 -21.6381 -21.6381 -6.9734 -6.9734 -3.8971 -3.8971 0.1458 0.1458 1.1816 1.1816 1.4991 1.4991 2.2205 2.2205 3.3003 3.3003 3.6968 3.6968 3.9489 3.9489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-2.2360 1.3226 ( 4922 PWs) bands (ev): -40.8491 -40.8491 -22.0427 -22.0427 -21.6816 -21.6816 -21.6229 -21.6229 -7.3819 -7.3819 -3.9689 -3.9689 -0.3180 -0.3180 1.1657 1.1657 2.1562 2.1562 3.4273 3.4273 3.6485 3.6485 3.7618 3.7618 4.0781 4.0782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-2.2360-1.3226 ( 4922 PWs) bands (ev): -40.8491 -40.8491 -22.0427 -22.0427 -21.6816 -21.6816 -21.6229 -21.6229 -7.3819 -7.3819 -3.9689 -3.9689 -0.3180 -0.3180 1.1657 1.1657 2.1562 2.1562 3.4273 3.4273 3.6485 3.6485 3.7618 3.7618 4.0781 4.0782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-2.2360-0.8817 ( 4934 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6885 -21.6885 -21.6381 -21.6381 -6.9734 -6.9734 -3.8971 -3.8971 0.1458 0.1458 1.1816 1.1816 1.4991 1.4991 2.2205 2.2205 3.3003 3.3003 3.6968 3.6968 3.9489 3.9489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-2.2360-0.4409 ( 4944 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6979 -21.6979 -21.6552 -21.6552 -6.2298 -6.2298 -4.0974 -4.0974 0.1345 0.1345 1.1249 1.1249 1.5024 1.5024 1.8301 1.8301 2.8879 2.8879 3.1328 3.1328 4.0340 4.0340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-1.8497-0.2123 ( 4950 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4577 -5.4577 -4.5870 -4.5870 0.1771 0.1771 0.6554 0.6554 1.3624 1.3624 2.3092 2.3093 2.6189 2.6189 3.3083 3.3083 3.6838 3.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-1.8497 0.2285 ( 4952 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4576 -5.4576 -4.5870 -4.5870 0.1770 0.1770 0.6428 0.6428 1.3686 1.3686 2.3281 2.3281 2.6489 2.6489 3.3375 3.3375 3.5784 3.5785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-1.8497 0.6694 ( 4950 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2298 -6.2298 -4.0975 -4.0975 0.1315 0.1315 1.1564 1.1564 1.5013 1.5013 1.7768 1.7768 2.8736 2.8736 3.1998 3.1998 4.0549 4.0550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-1.8497 1.1103 ( 4949 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7794 -6.7794 -3.9188 -3.9188 0.1732 0.1732 0.9036 0.9036 1.5399 1.5399 2.7628 2.7628 3.0011 3.0011 3.2938 3.2938 4.0021 4.0021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-1.8497-1.5349 ( 4934 PWs) bands (ev): -40.8469 -40.8469 -22.0504 -22.0504 -21.6885 -21.6885 -21.6381 -21.6381 -6.9734 -6.9734 -3.8971 -3.8971 0.1458 0.1458 1.1816 1.1816 1.4991 1.4991 2.2205 2.2205 3.3003 3.3003 3.6968 3.6968 3.9489 3.9489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-1.8497-1.0941 ( 4946 PWs) bands (ev): -40.8461 -40.8461 -22.0537 -22.0537 -21.6925 -21.6925 -21.6423 -21.6423 -6.7795 -6.7795 -3.9182 -3.9182 0.1965 0.1965 0.8255 0.8255 1.5778 1.5778 2.7632 2.7633 3.0823 3.0824 3.3258 3.3258 3.7902 3.7902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-1.8497-0.6532 ( 4965 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2299 -6.2299 -4.0972 -4.0972 0.1527 0.1527 1.1739 1.1739 1.3238 1.3238 1.9123 1.9123 2.8584 2.8585 3.2566 3.2566 3.8861 3.8861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4633-0.4247 ( 4962 PWs) bands (ev): -40.8430 -40.8430 -22.0657 -22.0657 -21.7027 -21.7027 -21.6620 -21.6620 -5.6040 -5.6040 -4.5501 -4.5501 0.0279 0.0279 1.1364 1.1364 1.4236 1.4236 1.9967 1.9967 2.5972 2.5972 3.2829 3.2829 3.7774 3.7774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6354 0.6354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4633 0.0162 ( 4956 PWs) bands (ev): -40.8427 -40.8427 -22.0661 -22.0661 -21.6978 -21.6978 -21.6705 -21.6705 -5.4577 -5.4577 -4.5870 -4.5870 0.1773 0.1773 0.6717 0.6717 1.3545 1.3545 2.2819 2.2819 2.5847 2.5847 3.3071 3.3071 3.8247 3.8247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-1.4633 0.4571 ( 4947 PWs) bands (ev): -40.8430 -40.8430 -22.0657 -22.0657 -21.7026 -21.7026 -21.6620 -21.6620 -5.6038 -5.6038 -4.5502 -4.5502 0.0124 0.0124 1.1215 1.1215 1.4207 1.4207 2.0902 2.0902 2.7085 2.7085 3.1593 3.1593 3.7801 3.7801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4633 0.8979 ( 4944 PWs) bands (ev): -40.8436 -40.8436 -22.0635 -22.0635 -21.7036 -21.7036 -21.6539 -21.6539 -5.9624 -5.9624 -4.3293 -4.3293 -0.1134 -0.1134 1.1939 1.1939 1.7270 1.7270 2.3737 2.3737 2.7643 2.7643 2.9164 2.9164 3.9423 3.9423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-1.4633-1.7473 ( 4944 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6979 -21.6979 -21.6552 -21.6552 -6.2298 -6.2298 -4.0974 -4.0974 0.1345 0.1345 1.1249 1.1249 1.5024 1.5024 1.8301 1.8301 2.8879 2.8879 3.1328 3.1328 4.0340 4.0340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-1.4633-1.3064 ( 4965 PWs) bands (ev): -40.8442 -40.8442 -22.0608 -22.0608 -21.6980 -21.6980 -21.6552 -21.6552 -6.2299 -6.2299 -4.0972 -4.0972 0.1527 0.1527 1.1739 1.1739 1.3238 1.3238 1.9123 1.9123 2.8584 2.8585 3.2566 3.2566 3.8861 3.8861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4633-0.8655 ( 4968 PWs) bands (ev): -40.8437 -40.8437 -22.0636 -22.0636 -21.7037 -21.7037 -21.6540 -21.6540 -5.9626 -5.9626 -4.3290 -4.3290 -0.0908 -0.0908 1.2352 1.2352 1.5583 1.5583 2.3724 2.3724 2.6607 2.6607 3.1530 3.1530 3.7268 3.7268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.0043 ev ! total energy = -98.48781496 Ry Harris-Foulkes estimate = -98.48781495 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -54.01675741 Ry hartree contribution = 28.45146372 Ry xc contribution = -24.69443971 Ry ewald contribution = -48.22788368 Ry smearing contrib. (-TS) = -0.00019788 Ry convergence has been achieved in 8 iterations Writing output data file CaGe2.save init_run : 13.05s CPU 13.35s WALL ( 1 calls) electrons : 358.02s CPU 363.58s WALL ( 1 calls) Called by init_run: wfcinit : 12.73s CPU 12.90s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 310.15s CPU 315.23s WALL ( 8 calls) sum_band : 47.14s CPU 47.34s WALL ( 8 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.18s CPU 0.18s WALL ( 9 calls) newd : 0.35s CPU 0.38s WALL ( 9 calls) mix_rho : 0.08s CPU 0.08s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.33s WALL ( 2924 calls) cegterg : 307.20s CPU 308.83s WALL ( 1376 calls) Called by sum_band: sum_band:bec : 1.59s CPU 1.63s WALL ( 1376 calls) addusdens : 0.30s CPU 0.31s WALL ( 8 calls) Called by *egterg: h_psi : 285.04s CPU 286.47s WALL ( 8972 calls) s_psi : 1.49s CPU 1.46s WALL ( 8972 calls) g_psi : 0.16s CPU 0.16s WALL ( 7424 calls) cdiaghg : 23.91s CPU 24.42s WALL ( 8800 calls) cegterg:over : 2.70s CPU 2.67s WALL ( 7424 calls) cegterg:upda : 3.40s CPU 3.24s WALL ( 7424 calls) cegterg:last : 0.90s CPU 0.94s WALL ( 1742 calls) cdiaghg:chol : 1.58s CPU 1.56s WALL ( 8800 calls) cdiaghg:inve : 0.38s CPU 0.40s WALL ( 8800 calls) cdiaghg:para : 1.72s CPU 1.67s WALL ( 17600 calls) Called by h_psi: h_psi:vloc : 281.12s CPU 282.59s WALL ( 8972 calls) h_psi:vnl : 3.72s CPU 3.72s WALL ( 8972 calls) add_vuspsi : 1.84s CPU 1.83s WALL ( 8972 calls) General routines calbec : 2.38s CPU 2.36s WALL ( 10348 calls) fft : 0.26s CPU 0.30s WALL ( 263 calls) ffts : 0.09s CPU 0.05s WALL ( 68 calls) fftw : 299.14s CPU 300.70s WALL ( 582232 calls) interpolate : 0.14s CPU 0.15s WALL ( 68 calls) Parallel routines fft_scatter : 47.87s CPU 48.45s WALL ( 582563 calls) PWSCF : 6m16.73s CPU 6m36.22s WALL This run was terminated on: 16:45:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=