Program PWSCF v.6.1 starts on 16Dec2019 at 20:33:11 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 & OpenMP), running on 20 processor cores Number of MPI processes: 20 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 20 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card ION_DYNAMICS = 'BFGS' ignored Warning: card / ignored Warning: card &CELL ignored Warning: card / ignored 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 Atomic positions and unit cell read from directory: ./gdir3_k5/NV_diamond.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 521 521 139 40001 40001 5533 Max 522 522 140 40005 40005 5536 Sum 10429 10429 2785 800047 800047 110699 bravais-lattice index = 0 lattice parameter (alat) = 20.2277 a.u. unit-cell volume = 8276.3167 (a.u.)^3 number of atoms/cell = 215 number of atomic types = 2 number of electrons = 862.00 (up: 432.00, down: 430.00) number of Kohn-Sham states= 480 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 20.227663 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for C read from file: /project2/ahigh/bilgin/Rydberg_project/pseudo_potentials/C_ONCV_PBE-1.0.upf MD5 check sum: 40f8c33130f0afa4272e9dcc1c4fb0df Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for N read from file: /project2/ahigh/bilgin/Rydberg_project/pseudo_potentials/N_ONCV_PBE-1.0.upf MD5 check sum: e7391ac1e3da9302b4611eea0a09cd4a Pseudo is Norm-conserving, Zval = 5.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential C 4.00 12.01100 C ( 1.00) N 5.00 14.00700 N ( 1.00) Starting magnetic structure atomic species magnetization C 0.000 N 0.000 No symmetry 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 ) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000199 0.0000705 0.0000705 ) 2 C tau( 2) = ( 0.0832830 0.0834087 0.0834087 ) 3 C tau( 3) = ( -0.0001808 0.1668035 0.1668035 ) 4 C tau( 4) = ( 0.0828807 0.2501954 0.2501954 ) 5 C tau( 5) = ( 0.1666247 -0.0000419 0.1667358 ) 6 C tau( 6) = ( 0.2498679 0.0832013 0.2500101 ) 7 C tau( 7) = ( 0.1666247 0.1667358 -0.0000419 ) 8 C tau( 8) = ( 0.2498679 0.2500101 0.0832013 ) 9 C tau( 9) = ( -0.0000920 0.0001276 0.3334801 ) 10 C tau( 10) = ( 0.0830658 0.0835852 0.4167260 ) 11 C tau( 11) = ( -0.0004879 0.1671948 0.5001761 ) 12 C tau( 12) = ( 0.0833924 0.2500025 0.5834740 ) 13 C tau( 13) = ( 0.1669250 0.0002583 0.5001503 ) 14 C tau( 14) = ( 0.2500138 0.0833471 0.5833068 ) 15 C tau( 15) = ( 0.1663110 0.1667039 0.3333623 ) 16 C tau( 16) = ( 0.2495694 0.2498816 0.4165518 ) 17 C tau( 17) = ( 0.0001153 0.0002389 0.6667651 ) 18 C tau( 18) = ( 0.0833949 0.0834902 0.7500668 ) 19 C tau( 19) = ( 0.0000264 0.1668343 0.8333597 ) 20 C tau( 20) = ( 0.0833234 0.2501852 0.9166567 ) 21 C tau( 21) = ( 0.1667372 0.0000705 0.8333532 ) 22 C tau( 22) = ( 0.2500754 0.0834087 0.9166163 ) 23 C tau( 23) = ( 0.1668066 0.1666836 0.6665978 ) 24 C tau( 24) = ( 0.2501343 0.2501599 0.7499076 ) 25 C tau( 25) = ( -0.0000920 0.3334801 0.0001276 ) 26 C tau( 26) = ( 0.0830658 0.4167260 0.0835852 ) 27 C tau( 27) = ( -0.0004879 0.5001761 0.1671948 ) 28 C tau( 28) = ( 0.0833924 0.5834740 0.2500025 ) 29 C tau( 29) = ( 0.1663110 0.3333623 0.1667039 ) 30 C tau( 30) = ( 0.2495694 0.4165518 0.2498816 ) 31 C tau( 31) = ( 0.1669250 0.5001503 0.0002583 ) 32 C tau( 32) = ( 0.2500138 0.5833068 0.0833471 ) 33 C tau( 33) = ( -0.0006592 0.3337762 0.3337762 ) 34 C tau( 34) = ( 0.0826636 0.4171430 0.4171430 ) 35 C tau( 35) = ( -0.0008204 0.5005818 0.5005818 ) 36 C tau( 36) = ( 0.0829646 0.5835679 0.5835679 ) 37 C tau( 37) = ( 0.1663780 0.3334449 0.5000190 ) 38 C tau( 38) = ( 0.2499080 0.4167588 0.5832679 ) 39 C tau( 39) = ( 0.1663780 0.5000190 0.3334449 ) 40 C tau( 40) = ( 0.2499080 0.5832679 0.4167588 ) 41 C tau( 41) = ( 0.0003847 0.3331137 0.6664723 ) 42 C tau( 42) = ( 0.0834228 0.4168892 0.7501000 ) 43 C tau( 43) = ( 0.0010082 0.5005693 0.8343416 ) 44 C tau( 44) = ( 0.0839291 0.5833650 0.9172625 ) 45 C tau( 45) = ( 0.1667942 0.3334801 0.8332413 ) 46 C tau( 46) = ( 0.2502518 0.4167260 0.9163992 ) 47 C tau( 47) = ( 0.1666567 0.5001615 0.6666567 ) 48 C tau( 48) = ( 0.2502411 0.5834101 0.7498726 ) 49 C tau( 49) = ( 0.0001153 0.6667651 0.0002389 ) 50 C tau( 50) = ( 0.0833949 0.7500668 0.0834902 ) 51 C tau( 51) = ( 0.0000264 0.8333597 0.1668343 ) 52 C tau( 52) = ( 0.0833234 0.9166567 0.2501852 ) 53 C tau( 53) = ( 0.1668066 0.6665978 0.1666836 ) 54 C tau( 54) = ( 0.2501343 0.7499076 0.2501599 ) 55 C tau( 55) = ( 0.1667372 0.8333532 0.0000705 ) 56 C tau( 56) = ( 0.2500754 0.9166163 0.0834087 ) 57 C tau( 57) = ( 0.0003847 0.6664723 0.3331137 ) 58 C tau( 58) = ( 0.0834228 0.7501000 0.4168892 ) 59 C tau( 59) = ( 0.0010082 0.8343416 0.5005693 ) 60 C tau( 60) = ( 0.0839291 0.9172625 0.5833650 ) 61 C tau( 61) = ( 0.1666567 0.6666567 0.5001615 ) 62 C tau( 62) = ( 0.2502411 0.7498726 0.5834101 ) 63 C tau( 63) = ( 0.1667942 0.8332413 0.3334801 ) 64 C tau( 64) = ( 0.2502518 0.9163992 0.4167260 ) 65 C tau( 65) = ( -0.0002131 0.6667828 0.6667828 ) 66 C tau( 66) = ( 0.0833122 0.7499523 0.7499523 ) 67 C tau( 67) = ( 0.0000528 0.8333861 0.8333861 ) 68 C tau( 68) = ( 0.0833830 0.9167164 0.9167164 ) 69 C tau( 69) = ( 0.1669055 0.6667651 0.8334487 ) 70 C tau( 70) = ( 0.2501568 0.7500668 0.9167282 ) 71 C tau( 71) = ( 0.1669055 0.8334487 0.6667651 ) 72 C tau( 72) = ( 0.2501568 0.9167282 0.7500668 ) 73 C tau( 73) = ( 0.3334025 -0.0000419 -0.0000419 ) 74 C tau( 74) = ( 0.4166767 0.0832013 0.0832013 ) 75 C tau( 75) = ( 0.3331593 0.1664927 0.1664927 ) 76 C tau( 76) = ( 0.4163487 0.2496821 0.2496821 ) 77 C tau( 77) = ( 0.5000289 -0.0003557 0.1667039 ) 78 C tau( 78) = ( 0.5832185 0.0829027 0.2498816 ) 79 C tau( 79) = ( 0.5000289 0.1667039 -0.0003557 ) 80 C tau( 80) = ( 0.5832185 0.2498816 0.0829027 ) 81 C tau( 81) = ( 0.3333706 -0.0003557 0.3333623 ) 82 C tau( 82) = ( 0.4165482 0.0829027 0.4165518 ) 83 C tau( 83) = ( 0.3329591 0.1662924 0.4998549 ) 84 C tau( 84) = ( 0.4160633 0.2493966 0.5829211 ) 85 C tau( 85) = ( 0.5001115 -0.0002887 0.5000190 ) 86 C tau( 86) = ( 0.5834254 0.0832414 0.5832679 ) 87 C tau( 87) = ( 0.4996512 0.1660535 0.3329845 ) 88 C tau( 88) = ( 0.5827484 0.2491352 0.4160818 ) 89 C tau( 89) = ( 0.3333503 0.0001400 0.6665978 ) 90 C tau( 90) = ( 0.4168265 0.0834677 0.7499076 ) 91 C tau( 91) = ( 0.3334702 0.1668035 0.8331526 ) 92 C tau( 92) = ( 0.4168620 0.2501954 0.9162140 ) 93 C tau( 93) = ( 0.5001468 0.0001276 0.8332413 ) 94 C tau( 94) = ( 0.5833927 0.0835852 0.9163992 ) 95 C tau( 95) = ( 0.5000659 0.1668142 0.6663376 ) 96 C tau( 96) = ( 0.5836197 0.2510580 0.7489356 ) 97 C tau( 97) = ( 0.3333706 0.3333623 -0.0003557 ) 98 C tau( 98) = ( 0.4165482 0.4165518 0.0829027 ) 99 C tau( 99) = ( 0.3329591 0.4998549 0.1662924 ) 100 C tau( 100) = ( 0.4160633 0.5829211 0.2493966 ) 101 C tau( 101) = ( 0.4996512 0.3329845 0.1660535 ) 102 C tau( 102) = ( 0.5827484 0.4160818 0.2491352 ) 103 C tau( 103) = ( 0.5001115 0.5000190 -0.0002887 ) 104 C tau( 104) = ( 0.5834254 0.5832679 0.0832414 ) 105 C tau( 105) = ( 0.3327201 0.3329845 0.3329845 ) 106 C tau( 106) = ( 0.4158019 0.4160818 0.4160818 ) 107 C tau( 107) = ( 0.3332506 0.4998526 0.4998526 ) 108 C tau( 108) = ( 0.4172234 0.5831876 0.5831876 ) 109 C tau( 109) = ( 0.4985917 0.3319250 0.4994413 ) 110 C tau( 110) = ( 0.5833966 0.4167300 0.5792063 ) 111 C tau( 111) = ( 0.4985917 0.4994413 0.3319250 ) 112 C tau( 112) = ( 0.5833966 0.5792063 0.4167300 ) 113 C tau( 113) = ( 0.3334809 0.3333992 0.6663376 ) 114 C tau( 114) = ( 0.4177246 0.4169531 0.7489356 ) 115 C tau( 115) = ( 0.3338615 0.5001761 0.8328455 ) 116 C tau( 116) = ( 0.4166692 0.5834740 0.9167257 ) 117 C tau( 117) = ( 0.5004429 0.3337762 0.8326741 ) 118 C tau( 118) = ( 0.5838096 0.4171430 0.9159970 ) 119 C tau( 119) = ( 0.5017094 0.5007792 0.6650001 ) 120 C tau( 120) = ( 0.5852436 0.5843799 0.7486581 ) 121 C tau( 121) = ( 0.3333503 0.6665978 0.0001400 ) 122 C tau( 122) = ( 0.4168265 0.7499076 0.0834677 ) 123 C tau( 123) = ( 0.3334702 0.8331526 0.1668035 ) 124 C tau( 124) = ( 0.4168620 0.9162140 0.2501954 ) 125 C tau( 125) = ( 0.5000659 0.6663376 0.1668142 ) 126 C tau( 126) = ( 0.5836197 0.7489356 0.2510580 ) 127 C tau( 127) = ( 0.5001468 0.8332413 0.0001276 ) 128 C tau( 128) = ( 0.5833927 0.9163992 0.0835852 ) 129 C tau( 129) = ( 0.3334809 0.6663376 0.3333992 ) 130 C tau( 130) = ( 0.4177246 0.7489356 0.4169531 ) 131 C tau( 131) = ( 0.3338615 0.8328455 0.5001761 ) 132 C tau( 132) = ( 0.4166692 0.9167257 0.5834740 ) 133 C tau( 133) = ( 0.5017094 0.6650001 0.5007792 ) 134 C tau( 134) = ( 0.5852436 0.7486581 0.5843799 ) 135 C tau( 135) = ( 0.5004429 0.8326741 0.3337762 ) 136 C tau( 136) = ( 0.5838096 0.9159970 0.4171430 ) 137 C tau( 137) = ( 0.3336675 0.6666214 0.6666214 ) 138 C tau( 138) = ( 0.4169188 0.7500060 0.7500060 ) 139 C tau( 139) = ( 0.3335010 0.8333597 0.8333597 ) 140 C tau( 140) = ( 0.4168519 0.9166567 0.9166567 ) 141 C tau( 141) = ( 0.4997803 0.6664723 0.8337181 ) 142 C tau( 142) = ( 0.5835559 0.7501000 0.9167562 ) 143 C tau( 143) = ( 0.4997803 0.8337181 0.6664723 ) 144 C tau( 144) = ( 0.5835559 0.9167562 0.7501000 ) 145 C tau( 145) = ( 0.6668169 0.0002583 0.0002583 ) 146 C tau( 146) = ( 0.7499734 0.0833471 0.0833471 ) 147 C tau( 147) = ( 0.6665215 0.1662924 0.1662924 ) 148 C tau( 148) = ( 0.7495878 0.2493966 0.2493966 ) 149 C tau( 149) = ( 0.8332644 0.0001400 0.1666836 ) 150 C tau( 150) = ( 0.9165743 0.0834677 0.2501599 ) 151 C tau( 151) = ( 0.8332644 0.1666836 0.0001400 ) 152 C tau( 152) = ( 0.9165743 0.2501599 0.0834677 ) 153 C tau( 153) = ( 0.6666857 -0.0002887 0.3334449 ) 154 C tau( 154) = ( 0.7499346 0.0832414 0.4167588 ) 155 C tau( 155) = ( 0.6665192 0.1665840 0.4998526 ) 156 C tau( 156) = ( 0.7498543 0.2505567 0.5831876 ) 157 C tau( 157) = ( 0.8333234 -0.0000099 0.5001615 ) 158 C tau( 158) = ( 0.9165392 0.0835745 0.5834101 ) 159 C tau( 159) = ( 0.8330042 0.1668142 0.3333992 ) 160 C tau( 160) = ( 0.9156023 0.2510580 0.4169531 ) 161 C tau( 161) = ( 0.6668282 -0.0000099 0.6666567 ) 162 C tau( 162) = ( 0.7500768 0.0835745 0.7498726 ) 163 C tau( 163) = ( 0.6668427 0.1671948 0.8328455 ) 164 C tau( 164) = ( 0.7501406 0.2500025 0.9167257 ) 165 C tau( 165) = ( 0.8334317 0.0002389 0.8334487 ) 166 C tau( 166) = ( 0.9167334 0.0834902 0.9167282 ) 167 C tau( 167) = ( 0.8332881 0.1670008 0.6666214 ) 168 C tau( 168) = ( 0.9166726 0.2502521 0.7500060 ) 169 C tau( 169) = ( 0.6666857 0.3334449 -0.0002887 ) 170 C tau( 170) = ( 0.7499346 0.4167588 0.0832414 ) 171 C tau( 171) = ( 0.6665192 0.4998526 0.1665840 ) 172 C tau( 172) = ( 0.7498543 0.5831876 0.2505567 ) 173 C tau( 173) = ( 0.8330042 0.3333992 0.1668142 ) 174 C tau( 174) = ( 0.9156023 0.4169531 0.2510580 ) 175 C tau( 175) = ( 0.8333234 0.5001615 -0.0000099 ) 176 C tau( 176) = ( 0.9165392 0.5834101 0.0835745 ) 177 C tau( 177) = ( 0.6661079 0.3319250 0.3319250 ) 178 C tau( 178) = ( 0.7458730 0.4167300 0.4167300 ) 179 N tau( 179) = ( 0.6584261 0.4917594 0.4917594 ) 180 C tau( 180) = ( 0.8316668 0.3350428 0.5007792 ) 181 C tau( 181) = ( 0.9153247 0.4185770 0.5843799 ) 182 C tau( 182) = ( 0.8316668 0.5007792 0.3350428 ) 183 C tau( 183) = ( 0.9153247 0.5843799 0.4185770 ) 184 C tau( 184) = ( 0.6674459 0.3350428 0.6650001 ) 185 C tau( 185) = ( 0.7510465 0.4185770 0.7486581 ) 186 C tau( 186) = ( 0.6672485 0.5005818 0.8325129 ) 187 C tau( 187) = ( 0.7502345 0.5835679 0.9162980 ) 188 C tau( 188) = ( 0.8331389 0.3331137 0.8337181 ) 189 C tau( 189) = ( 0.9167666 0.4168892 0.9167562 ) 190 C tau( 190) = ( 0.8394938 0.4963686 0.6728272 ) 191 C tau( 191) = ( 0.9165777 0.5829271 0.7499110 ) 192 C tau( 192) = ( 0.6668282 0.6666567 -0.0000099 ) 193 C tau( 193) = ( 0.7500768 0.7498726 0.0835745 ) 194 C tau( 194) = ( 0.6668427 0.8328455 0.1671948 ) 195 C tau( 195) = ( 0.7501406 0.9167257 0.2500025 ) 196 C tau( 196) = ( 0.8332881 0.6666214 0.1670008 ) 197 C tau( 197) = ( 0.9166726 0.7500060 0.2502521 ) 198 C tau( 198) = ( 0.8334317 0.8334487 0.0002389 ) 199 C tau( 199) = ( 0.9167334 0.9167282 0.0834902 ) 200 C tau( 200) = ( 0.6674459 0.6650001 0.3350428 ) 201 C tau( 201) = ( 0.7510465 0.7486581 0.4185770 ) 202 C tau( 202) = ( 0.6672485 0.8325129 0.5005818 ) 203 C tau( 203) = ( 0.7502345 0.9162980 0.5835679 ) 204 C tau( 204) = ( 0.8394938 0.6728272 0.4963686 ) 205 C tau( 205) = ( 0.9165777 0.7499110 0.5829271 ) 206 C tau( 206) = ( 0.8331389 0.8337181 0.3331137 ) 207 C tau( 207) = ( 0.9167666 0.9167562 0.4168892 ) 208 C tau( 208) = ( 0.6630353 0.6728272 0.6728272 ) 209 C tau( 209) = ( 0.7495938 0.7499110 0.7499110 ) 210 C tau( 210) = ( 0.6672359 0.8343416 0.8343416 ) 211 C tau( 211) = ( 0.7500316 0.9172625 0.9172625 ) 212 C tau( 212) = ( 0.8334495 0.6667828 0.8331203 ) 213 C tau( 213) = ( 0.9166189 0.7499523 0.9166455 ) 214 C tau( 214) = ( 0.8334495 0.8331203 0.6667828 ) 215 C tau( 215) = ( 0.9166189 0.9166455 0.7499523 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 C tau( 1) = ( 0.0000199 0.0000705 0.0000705 ) 2 C tau( 2) = ( 0.0832830 0.0834087 0.0834087 ) 3 C tau( 3) = ( -0.0001808 0.1668035 0.1668035 ) 4 C tau( 4) = ( 0.0828807 0.2501954 0.2501954 ) 5 C tau( 5) = ( 0.1666247 -0.0000419 0.1667358 ) 6 C tau( 6) = ( 0.2498679 0.0832013 0.2500101 ) 7 C tau( 7) = ( 0.1666247 0.1667358 -0.0000419 ) 8 C tau( 8) = ( 0.2498679 0.2500101 0.0832013 ) 9 C tau( 9) = ( -0.0000920 0.0001276 0.3334801 ) 10 C tau( 10) = ( 0.0830658 0.0835852 0.4167260 ) 11 C tau( 11) = ( -0.0004879 0.1671948 0.5001761 ) 12 C tau( 12) = ( 0.0833924 0.2500025 0.5834740 ) 13 C tau( 13) = ( 0.1669250 0.0002583 0.5001503 ) 14 C tau( 14) = ( 0.2500138 0.0833471 0.5833068 ) 15 C tau( 15) = ( 0.1663110 0.1667039 0.3333623 ) 16 C tau( 16) = ( 0.2495694 0.2498816 0.4165518 ) 17 C tau( 17) = ( 0.0001153 0.0002389 0.6667651 ) 18 C tau( 18) = ( 0.0833949 0.0834902 0.7500668 ) 19 C tau( 19) = ( 0.0000264 0.1668343 0.8333597 ) 20 C tau( 20) = ( 0.0833234 0.2501852 0.9166567 ) 21 C tau( 21) = ( 0.1667372 0.0000705 0.8333532 ) 22 C tau( 22) = ( 0.2500754 0.0834087 0.9166163 ) 23 C tau( 23) = ( 0.1668066 0.1666836 0.6665978 ) 24 C tau( 24) = ( 0.2501343 0.2501599 0.7499076 ) 25 C tau( 25) = ( -0.0000920 0.3334801 0.0001276 ) 26 C tau( 26) = ( 0.0830658 0.4167260 0.0835852 ) 27 C tau( 27) = ( -0.0004879 0.5001761 0.1671948 ) 28 C tau( 28) = ( 0.0833924 0.5834740 0.2500025 ) 29 C tau( 29) = ( 0.1663110 0.3333623 0.1667039 ) 30 C tau( 30) = ( 0.2495694 0.4165518 0.2498816 ) 31 C tau( 31) = ( 0.1669250 0.5001503 0.0002583 ) 32 C tau( 32) = ( 0.2500138 0.5833068 0.0833471 ) 33 C tau( 33) = ( -0.0006592 0.3337762 0.3337762 ) 34 C tau( 34) = ( 0.0826636 0.4171430 0.4171430 ) 35 C tau( 35) = ( -0.0008204 0.5005818 0.5005818 ) 36 C tau( 36) = ( 0.0829646 0.5835679 0.5835679 ) 37 C tau( 37) = ( 0.1663780 0.3334449 0.5000190 ) 38 C tau( 38) = ( 0.2499080 0.4167588 0.5832679 ) 39 C tau( 39) = ( 0.1663780 0.5000190 0.3334449 ) 40 C tau( 40) = ( 0.2499080 0.5832679 0.4167588 ) 41 C tau( 41) = ( 0.0003847 0.3331137 0.6664723 ) 42 C tau( 42) = ( 0.0834228 0.4168892 0.7501000 ) 43 C tau( 43) = ( 0.0010082 0.5005693 0.8343416 ) 44 C tau( 44) = ( 0.0839291 0.5833650 0.9172625 ) 45 C tau( 45) = ( 0.1667942 0.3334801 0.8332413 ) 46 C tau( 46) = ( 0.2502518 0.4167260 0.9163992 ) 47 C tau( 47) = ( 0.1666567 0.5001615 0.6666567 ) 48 C tau( 48) = ( 0.2502411 0.5834101 0.7498726 ) 49 C tau( 49) = ( 0.0001153 0.6667651 0.0002389 ) 50 C tau( 50) = ( 0.0833949 0.7500668 0.0834902 ) 51 C tau( 51) = ( 0.0000264 0.8333597 0.1668343 ) 52 C tau( 52) = ( 0.0833234 0.9166567 0.2501852 ) 53 C tau( 53) = ( 0.1668066 0.6665978 0.1666836 ) 54 C tau( 54) = ( 0.2501343 0.7499076 0.2501599 ) 55 C tau( 55) = ( 0.1667372 0.8333532 0.0000705 ) 56 C tau( 56) = ( 0.2500754 0.9166163 0.0834087 ) 57 C tau( 57) = ( 0.0003847 0.6664723 0.3331137 ) 58 C tau( 58) = ( 0.0834228 0.7501000 0.4168892 ) 59 C tau( 59) = ( 0.0010082 0.8343416 0.5005693 ) 60 C tau( 60) = ( 0.0839291 0.9172625 0.5833650 ) 61 C tau( 61) = ( 0.1666567 0.6666567 0.5001615 ) 62 C tau( 62) = ( 0.2502411 0.7498726 0.5834101 ) 63 C tau( 63) = ( 0.1667942 0.8332413 0.3334801 ) 64 C tau( 64) = ( 0.2502518 0.9163992 0.4167260 ) 65 C tau( 65) = ( -0.0002131 0.6667828 0.6667828 ) 66 C tau( 66) = ( 0.0833122 0.7499523 0.7499523 ) 67 C tau( 67) = ( 0.0000528 0.8333861 0.8333861 ) 68 C tau( 68) = ( 0.0833830 0.9167164 0.9167164 ) 69 C tau( 69) = ( 0.1669055 0.6667651 0.8334487 ) 70 C tau( 70) = ( 0.2501568 0.7500668 0.9167282 ) 71 C tau( 71) = ( 0.1669055 0.8334487 0.6667651 ) 72 C tau( 72) = ( 0.2501568 0.9167282 0.7500668 ) 73 C tau( 73) = ( 0.3334025 -0.0000419 -0.0000419 ) 74 C tau( 74) = ( 0.4166767 0.0832013 0.0832013 ) 75 C tau( 75) = ( 0.3331593 0.1664927 0.1664927 ) 76 C tau( 76) = ( 0.4163487 0.2496821 0.2496821 ) 77 C tau( 77) = ( 0.5000289 -0.0003557 0.1667039 ) 78 C tau( 78) = ( 0.5832185 0.0829027 0.2498816 ) 79 C tau( 79) = ( 0.5000289 0.1667039 -0.0003557 ) 80 C tau( 80) = ( 0.5832185 0.2498816 0.0829027 ) 81 C tau( 81) = ( 0.3333706 -0.0003557 0.3333623 ) 82 C tau( 82) = ( 0.4165482 0.0829027 0.4165518 ) 83 C tau( 83) = ( 0.3329591 0.1662924 0.4998549 ) 84 C tau( 84) = ( 0.4160633 0.2493966 0.5829211 ) 85 C tau( 85) = ( 0.5001115 -0.0002887 0.5000190 ) 86 C tau( 86) = ( 0.5834254 0.0832414 0.5832679 ) 87 C tau( 87) = ( 0.4996512 0.1660535 0.3329845 ) 88 C tau( 88) = ( 0.5827484 0.2491352 0.4160818 ) 89 C tau( 89) = ( 0.3333503 0.0001400 0.6665978 ) 90 C tau( 90) = ( 0.4168265 0.0834677 0.7499076 ) 91 C tau( 91) = ( 0.3334702 0.1668035 0.8331526 ) 92 C tau( 92) = ( 0.4168620 0.2501954 0.9162140 ) 93 C tau( 93) = ( 0.5001468 0.0001276 0.8332413 ) 94 C tau( 94) = ( 0.5833927 0.0835852 0.9163992 ) 95 C tau( 95) = ( 0.5000659 0.1668142 0.6663376 ) 96 C tau( 96) = ( 0.5836197 0.2510580 0.7489356 ) 97 C tau( 97) = ( 0.3333706 0.3333623 -0.0003557 ) 98 C tau( 98) = ( 0.4165482 0.4165518 0.0829027 ) 99 C tau( 99) = ( 0.3329591 0.4998549 0.1662924 ) 100 C tau( 100) = ( 0.4160633 0.5829211 0.2493966 ) 101 C tau( 101) = ( 0.4996512 0.3329845 0.1660535 ) 102 C tau( 102) = ( 0.5827484 0.4160818 0.2491352 ) 103 C tau( 103) = ( 0.5001115 0.5000190 -0.0002887 ) 104 C tau( 104) = ( 0.5834254 0.5832679 0.0832414 ) 105 C tau( 105) = ( 0.3327201 0.3329845 0.3329845 ) 106 C tau( 106) = ( 0.4158019 0.4160818 0.4160818 ) 107 C tau( 107) = ( 0.3332506 0.4998526 0.4998526 ) 108 C tau( 108) = ( 0.4172234 0.5831876 0.5831876 ) 109 C tau( 109) = ( 0.4985917 0.3319250 0.4994413 ) 110 C tau( 110) = ( 0.5833966 0.4167300 0.5792063 ) 111 C tau( 111) = ( 0.4985917 0.4994413 0.3319250 ) 112 C tau( 112) = ( 0.5833966 0.5792063 0.4167300 ) 113 C tau( 113) = ( 0.3334809 0.3333992 0.6663376 ) 114 C tau( 114) = ( 0.4177246 0.4169531 0.7489356 ) 115 C tau( 115) = ( 0.3338615 0.5001761 0.8328455 ) 116 C tau( 116) = ( 0.4166692 0.5834740 0.9167257 ) 117 C tau( 117) = ( 0.5004429 0.3337762 0.8326741 ) 118 C tau( 118) = ( 0.5838096 0.4171430 0.9159970 ) 119 C tau( 119) = ( 0.5017094 0.5007792 0.6650001 ) 120 C tau( 120) = ( 0.5852436 0.5843799 0.7486581 ) 121 C tau( 121) = ( 0.3333503 0.6665978 0.0001400 ) 122 C tau( 122) = ( 0.4168265 0.7499076 0.0834677 ) 123 C tau( 123) = ( 0.3334702 0.8331526 0.1668035 ) 124 C tau( 124) = ( 0.4168620 0.9162140 0.2501954 ) 125 C tau( 125) = ( 0.5000659 0.6663376 0.1668142 ) 126 C tau( 126) = ( 0.5836197 0.7489356 0.2510580 ) 127 C tau( 127) = ( 0.5001468 0.8332413 0.0001276 ) 128 C tau( 128) = ( 0.5833927 0.9163992 0.0835852 ) 129 C tau( 129) = ( 0.3334809 0.6663376 0.3333992 ) 130 C tau( 130) = ( 0.4177246 0.7489356 0.4169531 ) 131 C tau( 131) = ( 0.3338615 0.8328455 0.5001761 ) 132 C tau( 132) = ( 0.4166692 0.9167257 0.5834740 ) 133 C tau( 133) = ( 0.5017094 0.6650001 0.5007792 ) 134 C tau( 134) = ( 0.5852436 0.7486581 0.5843799 ) 135 C tau( 135) = ( 0.5004429 0.8326741 0.3337762 ) 136 C tau( 136) = ( 0.5838096 0.9159970 0.4171430 ) 137 C tau( 137) = ( 0.3336675 0.6666214 0.6666214 ) 138 C tau( 138) = ( 0.4169188 0.7500060 0.7500060 ) 139 C tau( 139) = ( 0.3335010 0.8333597 0.8333597 ) 140 C tau( 140) = ( 0.4168519 0.9166567 0.9166567 ) 141 C tau( 141) = ( 0.4997803 0.6664723 0.8337181 ) 142 C tau( 142) = ( 0.5835559 0.7501000 0.9167562 ) 143 C tau( 143) = ( 0.4997803 0.8337181 0.6664723 ) 144 C tau( 144) = ( 0.5835559 0.9167562 0.7501000 ) 145 C tau( 145) = ( 0.6668169 0.0002583 0.0002583 ) 146 C tau( 146) = ( 0.7499734 0.0833471 0.0833471 ) 147 C tau( 147) = ( 0.6665215 0.1662924 0.1662924 ) 148 C tau( 148) = ( 0.7495878 0.2493966 0.2493966 ) 149 C tau( 149) = ( 0.8332644 0.0001400 0.1666836 ) 150 C tau( 150) = ( 0.9165743 0.0834677 0.2501599 ) 151 C tau( 151) = ( 0.8332644 0.1666836 0.0001400 ) 152 C tau( 152) = ( 0.9165743 0.2501599 0.0834677 ) 153 C tau( 153) = ( 0.6666857 -0.0002887 0.3334449 ) 154 C tau( 154) = ( 0.7499346 0.0832414 0.4167588 ) 155 C tau( 155) = ( 0.6665192 0.1665840 0.4998526 ) 156 C tau( 156) = ( 0.7498543 0.2505567 0.5831876 ) 157 C tau( 157) = ( 0.8333234 -0.0000099 0.5001615 ) 158 C tau( 158) = ( 0.9165392 0.0835745 0.5834101 ) 159 C tau( 159) = ( 0.8330042 0.1668142 0.3333992 ) 160 C tau( 160) = ( 0.9156023 0.2510580 0.4169531 ) 161 C tau( 161) = ( 0.6668282 -0.0000099 0.6666567 ) 162 C tau( 162) = ( 0.7500768 0.0835745 0.7498726 ) 163 C tau( 163) = ( 0.6668427 0.1671948 0.8328455 ) 164 C tau( 164) = ( 0.7501406 0.2500025 0.9167257 ) 165 C tau( 165) = ( 0.8334317 0.0002389 0.8334487 ) 166 C tau( 166) = ( 0.9167334 0.0834902 0.9167282 ) 167 C tau( 167) = ( 0.8332881 0.1670008 0.6666214 ) 168 C tau( 168) = ( 0.9166726 0.2502521 0.7500060 ) 169 C tau( 169) = ( 0.6666857 0.3334449 -0.0002887 ) 170 C tau( 170) = ( 0.7499346 0.4167588 0.0832414 ) 171 C tau( 171) = ( 0.6665192 0.4998526 0.1665840 ) 172 C tau( 172) = ( 0.7498543 0.5831876 0.2505567 ) 173 C tau( 173) = ( 0.8330042 0.3333992 0.1668142 ) 174 C tau( 174) = ( 0.9156023 0.4169531 0.2510580 ) 175 C tau( 175) = ( 0.8333234 0.5001615 -0.0000099 ) 176 C tau( 176) = ( 0.9165392 0.5834101 0.0835745 ) 177 C tau( 177) = ( 0.6661079 0.3319250 0.3319250 ) 178 C tau( 178) = ( 0.7458730 0.4167300 0.4167300 ) 179 N tau( 179) = ( 0.6584261 0.4917594 0.4917594 ) 180 C tau( 180) = ( 0.8316668 0.3350428 0.5007792 ) 181 C tau( 181) = ( 0.9153247 0.4185770 0.5843799 ) 182 C tau( 182) = ( 0.8316668 0.5007792 0.3350428 ) 183 C tau( 183) = ( 0.9153247 0.5843799 0.4185770 ) 184 C tau( 184) = ( 0.6674459 0.3350428 0.6650001 ) 185 C tau( 185) = ( 0.7510465 0.4185770 0.7486581 ) 186 C tau( 186) = ( 0.6672485 0.5005818 0.8325129 ) 187 C tau( 187) = ( 0.7502345 0.5835679 0.9162980 ) 188 C tau( 188) = ( 0.8331389 0.3331137 0.8337181 ) 189 C tau( 189) = ( 0.9167666 0.4168892 0.9167562 ) 190 C tau( 190) = ( 0.8394938 0.4963686 0.6728272 ) 191 C tau( 191) = ( 0.9165777 0.5829271 0.7499110 ) 192 C tau( 192) = ( 0.6668282 0.6666567 -0.0000099 ) 193 C tau( 193) = ( 0.7500768 0.7498726 0.0835745 ) 194 C tau( 194) = ( 0.6668427 0.8328455 0.1671948 ) 195 C tau( 195) = ( 0.7501406 0.9167257 0.2500025 ) 196 C tau( 196) = ( 0.8332881 0.6666214 0.1670008 ) 197 C tau( 197) = ( 0.9166726 0.7500060 0.2502521 ) 198 C tau( 198) = ( 0.8334317 0.8334487 0.0002389 ) 199 C tau( 199) = ( 0.9167334 0.9167282 0.0834902 ) 200 C tau( 200) = ( 0.6674459 0.6650001 0.3350428 ) 201 C tau( 201) = ( 0.7510465 0.7486581 0.4185770 ) 202 C tau( 202) = ( 0.6672485 0.8325129 0.5005818 ) 203 C tau( 203) = ( 0.7502345 0.9162980 0.5835679 ) 204 C tau( 204) = ( 0.8394938 0.6728272 0.4963686 ) 205 C tau( 205) = ( 0.9165777 0.7499110 0.5829271 ) 206 C tau( 206) = ( 0.8331389 0.8337181 0.3331137 ) 207 C tau( 207) = ( 0.9167666 0.9167562 0.4168892 ) 208 C tau( 208) = ( 0.6630353 0.6728272 0.6728272 ) 209 C tau( 209) = ( 0.7495938 0.7499110 0.7499110 ) 210 C tau( 210) = ( 0.6672359 0.8343416 0.8343416 ) 211 C tau( 211) = ( 0.7500316 0.9172625 0.9172625 ) 212 C tau( 212) = ( 0.8334495 0.6667828 0.8331203 ) 213 C tau( 213) = ( 0.9166189 0.7499523 0.9166455 ) 214 C tau( 214) = ( 0.8334495 0.8331203 0.6667828 ) 215 C tau( 215) = ( 0.9166189 0.9166455 0.7499523 ) number of k points= 5 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2000000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.2000000 k( 3) = ( 0.0000000 0.0000000 0.5000000), wk = 0.2000000 k( 4) = ( 0.0000000 0.0000000 0.7500000), wk = 0.2000000 k( 5) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2000000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2000000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.2000000 k( 3) = ( 0.0000000 0.0000000 0.5000000), wk = 0.2000000 k( 4) = ( 0.0000000 0.0000000 0.7500000), wk = 0.2000000 k( 5) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2000000 Dense grid: 800047 G-vectors FFT dimensions: ( 120, 120, 120) Estimated max dynamical RAM per process > 355.43MB Estimated total allocated dynamical RAM > 7108.54MB Generating pointlists ... new r_m : 0.0567 (alat units) 1.1473 (a.u.) for type 1 new r_m : 0.0567 (alat units) 1.1473 (a.u.) for type 2 The potential is recalculated from file : ./gdir3_k5/NV_diamond.save/charge-density.dat Starting wfc are random Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 331.1 secs Computing kpt #: 2 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 732.6 secs Computing kpt #: 3 total cpu time spent up to now is 1056.7 secs Computing kpt #: 4 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1456.8 secs Computing kpt #: 5 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 1862.9 secs Computing kpt #: 6 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 2268.4 secs Computing kpt #: 7 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2670.3 secs Computing kpt #: 8 total cpu time spent up to now is 2995.6 secs Computing kpt #: 9 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 3399.2 secs Computing kpt #: 10 c_bands: 5 eigenvalues not converged total cpu time spent up to now is 3807.4 secs ethr = 1.16E-12, avg # of iterations =106.9 total cpu time spent up to now is 3807.5 secs End of band structure calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 (100137 PWs) bands (ev): -8.2696 -7.4468 -7.2605 -7.2605 -7.2177 -7.2177 -7.1337 -6.6062 -6.2591 -6.2591 -6.2505 -6.2505 -6.2377 -6.2134 -6.2134 -6.2010 -6.1581 -6.1581 -5.9857 -5.4901 -5.2340 -5.2284 -5.2284 -5.2045 -5.2031 -5.2031 -5.0410 -4.4317 -4.2411 -4.2411 -4.2201 -4.2201 -4.1620 -3.8402 -3.3509 -3.3509 -3.3423 -3.3423 -3.3420 -3.3283 -3.3270 -3.3270 -3.3150 -3.3088 -3.3088 -3.3027 -3.3027 -3.3018 -3.2753 -3.2753 -3.2639 -3.2601 -3.2601 -3.2356 -3.1754 -3.1754 -2.9983 -2.7999 -2.5773 -2.5773 -2.5458 -2.5457 -2.5457 -2.5332 -2.5265 -2.5265 -2.5224 -2.5157 -2.5157 -2.4940 -2.4901 -2.4901 -2.4719 -2.4719 -2.4421 -2.4369 -2.4369 -2.3995 -2.2960 -2.2960 -1.6201 -1.0334 -0.8689 -0.8689 -0.8326 -0.8326 -0.8239 -0.8218 -0.8218 -0.8111 -0.7681 -0.7681 -0.4180 0.3800 0.4316 0.4316 0.4543 0.4543 0.4932 0.7111 0.8867 0.8867 0.9306 0.9379 0.9379 0.9484 0.9484 0.9507 0.9511 0.9685 0.9685 0.9777 0.9777 0.9973 1.0305 1.0429 1.0429 1.0709 1.0723 1.0723 1.0885 1.0885 1.1173 1.1397 1.1398 1.1460 1.1594 1.1604 1.1604 1.1663 1.1686 1.1686 1.1807 1.1932 1.1932 1.2142 1.2142 1.2170 1.2240 1.2240 1.2267 1.2267 1.2397 1.4607 1.5724 1.5724 1.9712 2.2294 2.2294 2.2302 2.2759 2.2771 2.2771 2.2835 2.3056 2.3056 2.4289 2.4289 3.3890 3.7378 3.7378 3.7547 3.8101 3.8181 3.8181 3.8220 3.8235 3.8236 3.8244 3.8285 3.8444 3.8444 3.8501 3.8649 3.8649 3.9856 3.9857 3.9950 4.0249 4.3866 4.3866 4.4111 4.4865 4.4909 4.4939 4.4939 4.4961 4.4961 4.5070 4.5070 4.5086 4.5181 4.5181 4.5225 4.5283 4.5283 4.5429 4.5509 4.5509 4.5537 4.7468 4.7468 5.2683 5.2683 5.2797 5.3319 5.3325 5.3325 5.3361 5.3429 5.3429 5.3543 5.3543 5.3608 5.3730 5.3730 5.4259 5.4259 5.4284 5.4407 5.4469 5.4805 5.4805 5.5463 5.5604 5.5604 5.6307 5.7632 5.7632 5.8528 5.8614 5.8614 5.8738 5.8770 5.8770 5.8833 5.8841 5.8841 5.8915 5.9016 5.9085 5.9085 5.9276 5.9276 5.9358 5.9375 5.9559 5.9559 5.9753 5.9978 5.9978 6.0464 6.0464 6.3212 6.3608 6.3608 6.8643 6.8643 6.9235 6.9449 6.9539 6.9539 7.0660 7.4025 7.4025 7.4831 7.4885 7.4885 7.5029 7.5042 7.5042 7.5291 7.5816 7.5816 7.7415 7.7415 7.8574 7.8831 7.8837 7.8847 7.8847 7.8901 7.8901 7.9178 7.9465 7.9465 7.9524 8.0949 8.0949 8.1197 8.1451 8.1495 8.1495 8.1625 8.1674 8.1674 8.1688 8.1688 8.1781 8.1782 8.1838 8.1838 8.2141 8.2141 8.2244 8.2244 8.2297 8.2337 8.2337 8.2400 8.2914 8.2914 8.3157 8.3432 8.3502 8.3541 8.3541 8.3567 8.3604 8.3604 8.3612 8.3612 8.3708 8.3719 8.3758 8.3758 8.3820 8.3820 8.3823 8.3853 8.3853 8.3957 8.3958 8.3958 8.4034 8.4098 8.4098 8.4129 8.4326 8.4326 8.4434 8.4503 8.4503 8.4677 8.4677 8.4995 8.5006 8.5006 8.5219 8.5528 8.5528 8.5575 8.5690 8.6579 8.6579 8.9321 8.9382 8.9382 9.1113 9.1113 9.1756 9.1756 9.1758 9.1841 9.2113 9.2134 9.2134 9.2169 9.2339 9.2339 9.2428 9.2428 9.2449 9.2520 9.2520 9.2739 9.3131 9.3131 9.3768 10.0453 10.1544 10.1544 10.4878 10.5441 10.5441 10.5966 10.5966 10.5982 10.6165 10.6203 10.6203 10.6233 10.6930 10.6930 10.7036 10.7907 10.7907 10.8501 10.8542 10.8542 10.8605 10.8605 10.8647 10.8647 10.8732 10.8932 10.8932 10.9255 10.9280 10.9280 10.9280 10.9613 10.9613 11.5212 11.5394 11.5394 11.7656 11.7656 11.7781 11.8014 11.8023 11.8023 11.8265 11.8560 11.8661 11.8661 12.9403 13.0310 13.0310 13.8843 14.9837 14.9837 17.3581 17.3581 17.3757 17.4105 17.4105 17.4345 17.9353 18.0030 18.0030 18.0205 18.0205 18.0761 18.1259 18.1259 18.1847 18.2276 18.2276 18.2487 18.8430 18.8430 18.8637 19.4544 19.5351 19.5351 19.5503 19.5825 19.5825 19.5942 19.5942 19.6071 19.6124 19.6124 19.6512 20.0754 20.2419 20.2419 20.2733 20.2761 20.2761 20.2821 20.2825 20.2825 20.2895 20.2896 20.3041 20.3114 20.3114 20.3164 k = 0.0000 0.0000 0.2500 (100014 PWs) bands (ev): -8.2082 -7.7055 -7.3262 -7.1982 -7.1565 -7.1170 -6.8380 -6.6883 -6.6522 -6.6413 -6.5750 -6.2975 -6.1542 -6.1491 -6.1030 -5.8821 -5.6920 -5.6604 -5.6531 -5.6411 -5.6298 -5.6244 -5.4736 -5.1635 -4.8572 -4.6808 -4.6759 -4.6145 -4.3644 -4.2260 -4.1878 -4.1871 -4.1789 -4.1596 -4.1586 -4.0751 -3.8323 -3.7058 -3.6813 -3.6497 -3.5247 -3.3025 -3.2996 -3.2839 -3.2696 -3.2635 -3.2535 -3.2529 -3.2476 -3.2145 -3.1960 -3.1911 -3.1059 -2.9793 -2.8565 -2.8406 -2.8307 -2.8255 -2.8076 -2.7899 -2.7877 -2.7809 -2.7487 -2.7138 -2.5454 -2.3875 -2.3415 -2.2999 -2.2899 -2.2281 -2.1960 -2.1806 -2.1776 -2.1725 -2.1276 -2.1032 -1.9273 -1.7750 -1.7041 -1.6961 -1.6096 -1.5229 -1.5191 -1.4922 -1.2196 -0.9489 -0.8824 -0.8675 -0.8540 -0.6822 -0.2792 -0.1869 -0.1696 -0.1618 -0.1573 -0.1072 -0.1011 0.0951 0.4325 0.4586 0.4851 0.4969 0.5236 0.5275 0.5523 0.5549 0.5799 0.6051 0.6122 0.6344 0.6740 0.7223 0.7463 0.7503 0.7836 0.7926 0.8386 0.9179 0.9893 1.0060 1.0104 1.0411 1.1242 1.1697 1.1977 1.2027 1.2439 1.2479 1.3150 1.5027 1.6143 1.6472 1.6541 1.6759 1.7356 1.7696 1.7725 1.7899 1.8324 1.8474 1.8584 1.9022 1.9334 2.0040 2.0234 2.0289 2.0323 2.0412 2.0436 2.0806 2.0854 2.1081 2.1996 2.2033 2.6255 2.7565 2.7574 2.8137 2.9523 3.0112 3.0278 3.0373 3.4339 3.7171 3.7240 3.7757 3.7779 3.7843 3.8008 3.8167 3.8276 3.8621 3.8700 3.9050 3.9090 3.9167 3.9190 3.9238 3.9432 3.9535 3.9970 4.0413 4.1296 4.1405 4.1688 4.1898 4.4359 4.4965 4.5175 4.5241 4.5705 4.5856 4.6092 4.6230 4.6314 4.7299 4.7819 4.7870 4.8044 4.9305 4.9951 5.0039 5.0254 5.0497 5.0694 5.0704 5.1085 5.1356 5.1634 5.1853 5.2171 5.2185 5.2292 5.2455 5.2583 5.2617 5.3407 5.3563 5.3603 5.5089 5.5282 5.5655 5.5657 5.7142 5.7323 5.7864 5.7897 5.8210 5.8528 5.8818 5.8985 5.9196 5.9261 5.9724 6.0033 6.2152 6.2687 6.2788 6.3059 6.3192 6.3441 6.3621 6.3873 6.3897 6.4090 6.4154 6.4324 6.4423 6.4438 6.4999 6.5048 6.5432 6.5781 6.6077 6.6413 6.6566 6.6800 6.7065 6.7072 6.7485 6.7528 6.7580 6.7813 6.7957 6.8475 6.8923 6.8949 6.9593 6.9680 6.9732 7.0283 7.0483 7.0577 7.2913 7.3001 7.3197 7.3204 7.4172 7.4489 7.5002 7.5892 7.6087 7.6439 7.6448 7.6950 7.7062 7.7109 7.7461 7.7570 7.7971 7.8075 7.8201 7.8309 7.8351 7.8547 7.8624 7.9221 7.9284 7.9440 7.9447 7.9949 8.0039 8.0283 8.0325 8.1257 8.1739 8.1893 8.2251 8.2885 8.3050 8.3462 8.3554 8.3585 8.3640 8.3732 8.3765 8.3819 8.3824 8.3909 8.3942 8.4102 8.4313 8.4417 8.4435 8.4583 8.4646 8.4680 8.4852 8.4867 8.5057 8.5319 8.5633 8.5868 8.6019 8.6387 8.6483 8.6825 8.7124 8.7613 8.7634 8.7762 8.7899 8.8524 8.8557 8.8731 8.8839 8.8892 8.9091 8.9145 8.9457 8.9876 9.0155 9.0219 9.0535 9.0619 9.1062 9.1219 9.1281 9.1508 9.1979 9.2426 9.2640 9.2774 9.2842 9.3184 9.3326 9.4044 9.4260 9.4325 9.4506 9.4579 9.4672 9.4703 9.4937 9.4945 9.5697 9.5730 9.5929 9.6396 9.6997 9.7766 9.7788 9.9187 9.9432 9.9566 10.0029 10.1892 10.2016 10.2658 10.3782 10.4094 10.4101 10.4348 10.4359 10.4581 10.5197 10.5518 10.5630 10.6663 10.6994 10.7138 10.7256 10.9598 11.0210 11.0563 11.1740 11.2008 11.2492 11.2638 11.2659 11.2845 11.3456 11.3512 11.4255 11.4321 11.4387 11.6195 11.6285 11.6685 11.7314 11.7711 11.8468 11.9259 11.9366 11.9921 12.0743 12.7593 12.7974 12.8782 13.8308 14.9465 14.9653 17.3706 17.4715 17.6337 17.6403 17.6809 17.6840 17.7346 17.9261 18.2178 18.2622 18.2795 18.3169 18.3849 18.3938 18.4394 18.4875 18.4961 18.5178 18.8143 19.1342 19.1461 19.3904 19.4266 19.4445 19.4469 19.5097 19.5303 19.5643 19.5713 19.5952 19.6170 19.6406 19.6547 19.8666 19.9577 19.9951 19.9997 20.0061 20.0311 20.0480 20.0586 20.0684 20.0740 20.0928 20.0940 20.0982 20.1124 20.1251 k = 0.0000 0.0000 0.5000 ( 99858 PWs) bands (ev): -8.0643 -7.9669 -7.2544 -7.0432 -7.0156 -7.0089 -6.9788 -6.9684 -6.9065 -6.8136 -6.2886 -6.0206 -6.0167 -6.0163 -6.0038 -5.9745 -5.9298 -5.9044 -5.8940 -5.7448 -5.2178 -5.0183 -5.0110 -4.9870 -4.9750 -4.9615 -4.9425 -4.8229 -4.4162 -4.0631 -4.0579 -4.0528 -4.0462 -4.0431 -4.0420 -4.0372 -4.0265 -4.0180 -4.0000 -3.9795 -3.9506 -3.9364 -3.9050 -3.7286 -3.3585 -3.1588 -3.1381 -3.1375 -3.1339 -3.1222 -3.1170 -3.1127 -3.1014 -3.0614 -3.0455 -3.0409 -3.0304 -2.9719 -2.9068 -2.7032 -2.3793 -2.2195 -2.2143 -2.2094 -2.2080 -2.1900 -2.1773 -2.1754 -2.1559 -2.0776 -2.0533 -2.0344 -2.0182 -2.0139 -1.9852 -1.9421 -1.9206 -1.6403 -1.3384 -1.2809 -1.2791 -1.2749 -1.2619 -1.2586 -1.2553 -1.2485 -1.2238 -1.1481 -1.1398 -1.1291 -1.0907 -1.0389 -1.0110 -0.4776 0.1885 0.2479 0.2882 0.2921 0.2955 0.3173 0.3247 0.3262 0.3338 0.3444 0.3562 0.3623 0.3623 0.4001 0.4109 0.4712 0.5575 0.5610 0.5695 0.5712 0.6435 0.6656 0.7223 0.9039 1.1004 1.1133 1.1255 1.1453 1.1666 1.1687 1.1884 1.2041 1.2473 1.2569 1.2977 1.3628 1.4746 1.4917 1.5034 1.5299 1.5429 1.5795 1.6381 2.0203 2.2107 2.2336 2.2449 2.2556 2.3163 2.3243 2.3291 2.4726 2.8115 2.8906 2.8923 2.9472 2.9543 2.9559 2.9617 2.9730 2.9753 2.9765 2.9815 2.9848 2.9885 2.9930 2.9950 3.0010 3.0058 3.0176 3.0214 3.0354 3.0687 3.0933 3.1272 3.1656 3.2524 3.2660 3.2874 3.2927 3.3149 3.3253 3.3340 3.4646 3.5196 3.9688 3.9778 4.0036 4.0135 4.0171 4.0693 4.0782 4.0929 4.4931 4.5796 4.5961 4.6092 4.6183 4.6405 4.6589 4.6707 4.8998 4.9051 4.9262 4.9548 4.9563 5.2352 5.2873 5.3102 5.3146 5.3220 5.3459 5.3726 5.3823 5.5132 5.5239 5.5443 5.5530 5.5609 5.6111 5.6163 5.6413 5.6656 5.6888 5.6919 5.7057 5.7169 5.7318 5.7358 5.7411 5.7450 5.7537 5.7641 5.7876 5.8258 5.8327 5.8454 5.8656 5.9017 5.9127 5.9212 5.9408 5.9621 6.0430 6.0630 6.2983 6.3057 6.3287 6.3422 6.3662 6.3690 6.4037 6.4062 6.4163 6.4240 6.4299 6.4405 6.4735 6.5375 6.5380 6.5750 6.7846 6.8599 6.9283 6.9548 6.9632 6.9777 6.9955 7.0030 7.0321 7.0545 7.0616 7.1021 7.1297 7.1443 7.1711 7.1729 7.1762 7.1798 7.1850 7.1871 7.1902 7.1933 7.1945 7.2004 7.2018 7.2068 7.2091 7.2133 7.2216 7.2319 7.2336 7.2366 7.2493 7.2545 7.2663 7.2712 7.2803 7.2904 7.3200 7.3204 7.3611 7.6178 7.6558 7.6830 7.9502 7.9816 7.9929 8.0172 8.0402 8.0654 8.1272 8.2032 8.2863 8.3633 8.4278 8.4545 8.4588 8.4653 8.4795 8.4858 8.4926 8.5175 8.5572 8.5584 8.5692 8.5757 8.5832 8.5930 8.5938 8.6030 8.6044 8.6284 8.6286 8.6307 8.6439 8.6477 8.6593 8.6680 8.6689 8.6708 8.6824 8.7049 8.7168 8.7194 8.7433 8.7534 8.7538 8.7794 8.7816 8.7916 8.8834 8.9722 9.0151 9.0214 9.0365 9.0698 9.0708 9.1172 9.1252 9.1710 9.1731 9.1876 9.2058 9.3066 9.3909 9.4020 9.4799 9.5041 9.5153 9.5209 9.5549 9.6106 9.6621 9.6664 9.7209 9.8072 9.8181 9.8309 9.8530 9.8573 9.8621 9.8689 9.8805 9.8816 9.9095 9.9285 9.9347 9.9552 9.9797 9.9822 9.9978 9.9981 10.0048 10.0115 10.0547 10.0640 10.1301 10.1494 10.1775 10.1777 10.1944 10.2135 10.2241 10.3780 10.4023 10.4086 10.4623 10.4819 10.4824 10.5058 10.5157 11.1253 11.2195 11.4556 11.4639 11.5049 11.5124 11.5153 11.5695 11.5733 11.5959 11.7244 11.7381 11.8094 11.8210 11.8380 11.8800 12.0728 12.1473 12.1787 12.2322 12.2664 12.4095 12.5762 13.7814 14.9093 14.9485 17.4293 17.4522 17.6834 17.7514 18.3504 18.3670 18.3785 18.3816 18.4434 18.4504 18.5042 18.5081 18.5371 18.7168 18.8939 18.9156 18.9558 18.9580 18.9841 19.0355 19.0651 19.0762 19.0766 19.0945 19.0992 19.1068 19.1637 19.1688 19.1815 19.2037 19.2896 19.2978 19.6334 19.7018 19.7111 19.7161 19.7222 19.7252 19.7400 19.7462 19.7635 19.7681 19.7992 19.8143 19.8290 19.8306 19.8733 19.8884 k = 0.0000 0.0000 0.7500 (100014 PWs) bands (ev): -8.2082 -7.7055 -7.3262 -7.1982 -7.1565 -7.1170 -6.8380 -6.6883 -6.6522 -6.6413 -6.5750 -6.2975 -6.1542 -6.1491 -6.1030 -5.8821 -5.6920 -5.6604 -5.6531 -5.6411 -5.6298 -5.6244 -5.4736 -5.1635 -4.8572 -4.6808 -4.6759 -4.6145 -4.3644 -4.2260 -4.1878 -4.1871 -4.1789 -4.1596 -4.1586 -4.0751 -3.8323 -3.7058 -3.6813 -3.6497 -3.5247 -3.3025 -3.2996 -3.2839 -3.2696 -3.2635 -3.2535 -3.2529 -3.2476 -3.2145 -3.1960 -3.1911 -3.1059 -2.9793 -2.8565 -2.8406 -2.8307 -2.8255 -2.8076 -2.7899 -2.7877 -2.7809 -2.7487 -2.7138 -2.5454 -2.3875 -2.3415 -2.2999 -2.2899 -2.2281 -2.1960 -2.1806 -2.1776 -2.1725 -2.1276 -2.1032 -1.9273 -1.7750 -1.7041 -1.6961 -1.6096 -1.5229 -1.5191 -1.4922 -1.2196 -0.9489 -0.8824 -0.8675 -0.8540 -0.6822 -0.2792 -0.1869 -0.1696 -0.1618 -0.1573 -0.1072 -0.1011 0.0951 0.4325 0.4586 0.4851 0.4969 0.5236 0.5275 0.5523 0.5549 0.5799 0.6051 0.6122 0.6344 0.6740 0.7223 0.7463 0.7503 0.7836 0.7926 0.8386 0.9179 0.9893 1.0060 1.0104 1.0411 1.1242 1.1697 1.1977 1.2027 1.2439 1.2479 1.3150 1.5027 1.6143 1.6472 1.6541 1.6759 1.7356 1.7696 1.7725 1.7899 1.8324 1.8474 1.8584 1.9022 1.9334 2.0040 2.0234 2.0289 2.0323 2.0412 2.0436 2.0806 2.0854 2.1081 2.1996 2.2033 2.6255 2.7565 2.7574 2.8137 2.9523 3.0112 3.0278 3.0373 3.4339 3.7171 3.7240 3.7757 3.7779 3.7843 3.8008 3.8167 3.8276 3.8621 3.8700 3.9050 3.9090 3.9167 3.9190 3.9238 3.9432 3.9535 3.9970 4.0413 4.1296 4.1405 4.1688 4.1898 4.4359 4.4965 4.5175 4.5241 4.5705 4.5856 4.6092 4.6230 4.6314 4.7299 4.7819 4.7870 4.8044 4.9305 4.9951 5.0039 5.0254 5.0497 5.0694 5.0704 5.1085 5.1356 5.1634 5.1853 5.2171 5.2185 5.2292 5.2455 5.2583 5.2617 5.3407 5.3563 5.3603 5.5089 5.5282 5.5655 5.5657 5.7142 5.7323 5.7864 5.7897 5.8210 5.8528 5.8818 5.8985 5.9196 5.9261 5.9724 6.0033 6.2152 6.2687 6.2788 6.3059 6.3192 6.3441 6.3621 6.3873 6.3897 6.4090 6.4154 6.4324 6.4423 6.4438 6.4999 6.5048 6.5432 6.5781 6.6077 6.6413 6.6566 6.6800 6.7065 6.7072 6.7485 6.7528 6.7580 6.7813 6.7957 6.8475 6.8923 6.8949 6.9593 6.9680 6.9732 7.0283 7.0483 7.0577 7.2913 7.3001 7.3197 7.3204 7.4172 7.4489 7.5002 7.5892 7.6087 7.6439 7.6448 7.6950 7.7062 7.7109 7.7461 7.7570 7.7971 7.8075 7.8201 7.8309 7.8351 7.8547 7.8624 7.9221 7.9284 7.9440 7.9447 7.9949 8.0039 8.0283 8.0325 8.1257 8.1739 8.1893 8.2251 8.2885 8.3050 8.3462 8.3554 8.3585 8.3640 8.3732 8.3765 8.3819 8.3824 8.3909 8.3942 8.4102 8.4313 8.4417 8.4435 8.4583 8.4646 8.4680 8.4852 8.4867 8.5057 8.5319 8.5633 8.5868 8.6019 8.6387 8.6483 8.6825 8.7124 8.7613 8.7634 8.7762 8.7899 8.8524 8.8557 8.8731 8.8839 8.8892 8.9091 8.9145 8.9457 8.9876 9.0155 9.0219 9.0535 9.0619 9.1062 9.1219 9.1281 9.1508 9.1979 9.2426 9.2640 9.2774 9.2842 9.3184 9.3326 9.4044 9.4260 9.4325 9.4506 9.4579 9.4672 9.4703 9.4937 9.4945 9.5697 9.5730 9.5929 9.6396 9.6997 9.7766 9.7788 9.9187 9.9432 9.9566 10.0029 10.1892 10.2016 10.2658 10.3782 10.4094 10.4101 10.4348 10.4359 10.4581 10.5197 10.5518 10.5630 10.6663 10.6994 10.7138 10.7256 10.9598 11.0210 11.0563 11.1740 11.2008 11.2492 11.2638 11.2659 11.2845 11.3456 11.3512 11.4255 11.4321 11.4387 11.6195 11.6285 11.6685 11.7314 11.7711 11.8468 11.9259 11.9366 11.9921 12.0743 12.7593 12.7974 12.8782 13.8308 14.9465 14.9653 17.3706 17.4715 17.6337 17.6403 17.6809 17.6840 17.7346 17.9261 18.2178 18.2622 18.2795 18.3169 18.3849 18.3938 18.4394 18.4875 18.4961 18.5178 18.8143 19.1342 19.1461 19.3904 19.4266 19.4445 19.4469 19.5097 19.5303 19.5643 19.5713 19.5952 19.6170 19.6406 19.6547 19.8666 19.9577 19.9951 19.9997 20.0061 20.0311 20.0480 20.0586 20.0684 20.0740 20.0928 20.0940 20.0982 20.1124 20.1251 k = 0.0000 0.0000 1.0000 (100137 PWs) bands (ev): -8.2696 -7.4468 -7.2605 -7.2605 -7.2177 -7.2177 -7.1337 -6.6062 -6.2591 -6.2591 -6.2505 -6.2505 -6.2377 -6.2134 -6.2134 -6.2010 -6.1581 -6.1581 -5.9857 -5.4901 -5.2340 -5.2284 -5.2284 -5.2045 -5.2031 -5.2031 -5.0410 -4.4317 -4.2411 -4.2411 -4.2201 -4.2201 -4.1620 -3.8402 -3.3509 -3.3509 -3.3423 -3.3423 -3.3420 -3.3283 -3.3270 -3.3270 -3.3150 -3.3088 -3.3088 -3.3027 -3.3027 -3.3018 -3.2753 -3.2753 -3.2639 -3.2601 -3.2601 -3.2356 -3.1754 -3.1754 -2.9983 -2.7999 -2.5773 -2.5773 -2.5458 -2.5457 -2.5457 -2.5332 -2.5265 -2.5265 -2.5224 -2.5157 -2.5157 -2.4940 -2.4901 -2.4901 -2.4719 -2.4719 -2.4421 -2.4369 -2.4369 -2.3995 -2.2960 -2.2960 -1.6201 -1.0334 -0.8689 -0.8689 -0.8326 -0.8326 -0.8239 -0.8218 -0.8218 -0.8111 -0.7681 -0.7681 -0.4180 0.3800 0.4316 0.4316 0.4543 0.4543 0.4932 0.7111 0.8867 0.8867 0.9306 0.9379 0.9379 0.9484 0.9484 0.9507 0.9511 0.9685 0.9685 0.9777 0.9777 0.9973 1.0305 1.0429 1.0429 1.0709 1.0723 1.0723 1.0885 1.0885 1.1173 1.1397 1.1398 1.1460 1.1594 1.1604 1.1604 1.1663 1.1686 1.1686 1.1807 1.1932 1.1932 1.2142 1.2142 1.2170 1.2240 1.2240 1.2267 1.2267 1.2397 1.4607 1.5724 1.5724 1.9712 2.2294 2.2294 2.2302 2.2759 2.2771 2.2771 2.2835 2.3056 2.3056 2.4289 2.4289 3.3890 3.7378 3.7378 3.7547 3.8101 3.8181 3.8181 3.8220 3.8235 3.8236 3.8244 3.8285 3.8444 3.8444 3.8501 3.8649 3.8649 3.9856 3.9857 3.9950 4.0249 4.3866 4.3866 4.4111 4.4865 4.4909 4.4939 4.4939 4.4961 4.4961 4.5070 4.5070 4.5086 4.5181 4.5181 4.5225 4.5283 4.5283 4.5429 4.5509 4.5509 4.5537 4.7468 4.7468 5.2683 5.2683 5.2797 5.3319 5.3325 5.3325 5.3361 5.3429 5.3429 5.3543 5.3543 5.3608 5.3730 5.3730 5.4259 5.4259 5.4284 5.4407 5.4469 5.4805 5.4805 5.5463 5.5604 5.5604 5.6307 5.7632 5.7632 5.8528 5.8614 5.8614 5.8738 5.8770 5.8770 5.8833 5.8841 5.8841 5.8915 5.9016 5.9085 5.9085 5.9276 5.9276 5.9358 5.9375 5.9559 5.9559 5.9753 5.9978 5.9978 6.0464 6.0464 6.3212 6.3608 6.3608 6.8643 6.8643 6.9235 6.9449 6.9539 6.9539 7.0660 7.4025 7.4025 7.4831 7.4885 7.4885 7.5029 7.5042 7.5042 7.5291 7.5816 7.5816 7.7415 7.7415 7.8574 7.8831 7.8837 7.8847 7.8847 7.8901 7.8901 7.9178 7.9465 7.9465 7.9524 8.0949 8.0949 8.1197 8.1451 8.1495 8.1495 8.1625 8.1674 8.1674 8.1688 8.1688 8.1781 8.1782 8.1838 8.1838 8.2141 8.2141 8.2244 8.2244 8.2297 8.2337 8.2337 8.2400 8.2914 8.2914 8.3157 8.3432 8.3502 8.3541 8.3541 8.3567 8.3604 8.3604 8.3612 8.3612 8.3708 8.3719 8.3758 8.3758 8.3820 8.3820 8.3823 8.3853 8.3853 8.3957 8.3958 8.3958 8.4034 8.4098 8.4098 8.4129 8.4326 8.4326 8.4434 8.4503 8.4503 8.4677 8.4677 8.4995 8.5006 8.5006 8.5219 8.5528 8.5528 8.5575 8.5690 8.6579 8.6579 8.9321 8.9382 8.9382 9.1113 9.1113 9.1756 9.1756 9.1758 9.1841 9.2113 9.2134 9.2134 9.2169 9.2339 9.2339 9.2428 9.2428 9.2449 9.2520 9.2520 9.2739 9.3131 9.3131 9.3768 10.0453 10.1544 10.1544 10.4878 10.5441 10.5441 10.5966 10.5966 10.5982 10.6165 10.6203 10.6203 10.6233 10.6930 10.6930 10.7036 10.7907 10.7907 10.8501 10.8542 10.8542 10.8605 10.8605 10.8647 10.8647 10.8732 10.8932 10.8932 10.9255 10.9280 10.9280 10.9280 10.9613 10.9613 11.5212 11.5394 11.5394 11.7656 11.7656 11.7781 11.8014 11.8023 11.8023 11.8265 11.8560 11.8661 11.8661 12.9403 13.0310 13.0310 13.8843 14.9837 14.9837 17.3581 17.3581 17.3757 17.4105 17.4105 17.4345 17.9353 18.0030 18.0030 18.0205 18.0205 18.0761 18.1259 18.1259 18.1847 18.2276 18.2276 18.2487 18.8430 18.8430 18.8637 19.4544 19.5351 19.5351 19.5503 19.5825 19.5825 19.5942 19.5942 19.6071 19.6124 19.6124 19.6512 20.0754 20.2419 20.2419 20.2733 20.2761 20.2761 20.2821 20.2825 20.2825 20.2895 20.2896 20.3041 20.3114 20.3114 20.3164 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 (100137 PWs) bands (ev): -8.2645 -7.4437 -7.2579 -7.2579 -7.2108 -7.2108 -7.1224 -6.6028 -6.2570 -6.2570 -6.2484 -6.2484 -6.2334 -6.2070 -6.2070 -6.1979 -6.1420 -6.1420 -5.9635 -5.4854 -5.2292 -5.2221 -5.2221 -5.1982 -5.1881 -5.1881 -5.0173 -4.4199 -4.2358 -4.2358 -4.2104 -4.2104 -4.1542 -3.8277 -3.3476 -3.3476 -3.3411 -3.3397 -3.3397 -3.3252 -3.3233 -3.3233 -3.3136 -3.3065 -3.3065 -3.2995 -3.2987 -3.2987 -3.2634 -3.2634 -3.2532 -3.2499 -3.2499 -3.2327 -3.1498 -3.1498 -2.9858 -2.7964 -2.5754 -2.5754 -2.5435 -2.5413 -2.5413 -2.5309 -2.5225 -2.5225 -2.5137 -2.5095 -2.5095 -2.4864 -2.4852 -2.4852 -2.4678 -2.4678 -2.4312 -2.4246 -2.4246 -2.3908 -2.2303 -2.2303 -1.5590 -1.0255 -0.8649 -0.8649 -0.8232 -0.8232 -0.8197 -0.8157 -0.8157 -0.8054 -0.7358 -0.7358 -0.3571 0.3924 0.4351 0.4351 0.4616 0.4616 0.4997 0.7311 0.8895 0.8895 0.9309 0.9395 0.9395 0.9511 0.9511 0.9528 0.9531 0.9728 0.9728 0.9805 0.9805 1.0040 1.0419 1.0518 1.0518 1.0762 1.0804 1.0804 1.1077 1.1077 1.1207 1.1432 1.1432 1.1526 1.1621 1.1644 1.1644 1.1688 1.1748 1.1748 1.1902 1.1978 1.1978 1.2200 1.2200 1.2240 1.2311 1.2311 1.2480 1.2480 1.2744 1.4759 1.6254 1.6254 1.9933 2.2350 2.2350 2.2472 2.2785 2.2809 2.2809 2.2932 2.3112 2.3112 2.4907 2.4907 3.4589 3.7434 3.7434 3.7648 3.8117 3.8219 3.8219 3.8267 3.8267 3.8299 3.8311 3.8330 3.8500 3.8500 3.8586 3.8752 3.8752 4.0010 4.0010 4.0061 4.0461 4.3930 4.3930 4.4321 4.4873 4.4943 4.4961 4.4961 4.5026 4.5026 4.5108 4.5108 4.5120 4.5234 4.5234 4.5351 4.5351 4.5351 4.5540 4.5634 4.5634 4.5637 4.8071 4.8071 5.2727 5.2727 5.2943 5.3338 5.3338 5.3354 5.3374 5.3455 5.3455 5.3585 5.3585 5.3632 5.3762 5.3762 5.4327 5.4327 5.4382 5.4485 5.4539 5.4937 5.4937 5.5488 5.5709 5.5709 5.6696 5.7687 5.7687 5.8633 5.8633 5.8641 5.8787 5.8803 5.8803 5.8880 5.8915 5.8915 5.8982 5.9094 5.9132 5.9132 5.9400 5.9400 5.9426 5.9474 5.9696 5.9696 5.9971 6.0145 6.0145 6.0577 6.0577 6.3442 6.4065 6.4065 6.8709 6.8709 6.9327 6.9527 6.9715 6.9715 7.1461 7.4154 7.4154 7.4912 7.4912 7.4912 7.5076 7.5118 7.5118 7.5443 7.5972 7.5972 7.7460 7.7460 7.8683 7.8882 7.8882 7.8883 7.9022 7.9022 7.9109 7.9276 7.9570 7.9570 7.9678 8.1042 8.1042 8.1223 8.1477 8.1517 8.1517 8.1650 8.1690 8.1690 8.1717 8.1717 8.1803 8.1829 8.1865 8.1865 8.2196 8.2196 8.2326 8.2326 8.2349 8.2444 8.2444 8.2449 8.2972 8.2972 8.3233 8.3511 8.3561 8.3561 8.3571 8.3595 8.3626 8.3626 8.3644 8.3644 8.3745 8.3757 8.3796 8.3796 8.3863 8.3863 8.3865 8.3908 8.3908 8.4013 8.4013 8.4016 8.4178 8.4209 8.4209 8.4227 8.4417 8.4417 8.4504 8.4601 8.4601 8.4740 8.4740 8.5124 8.5124 8.5246 8.5401 8.5638 8.5754 8.5754 8.5820 8.6974 8.6974 8.9439 8.9580 8.9580 9.1171 9.1171 9.1780 9.1780 9.1787 9.1861 9.2175 9.2175 9.2181 9.2257 9.2408 9.2408 9.2523 9.2572 9.2572 9.2705 9.2705 9.2796 9.3412 9.3412 9.4132 10.0621 10.2294 10.2294 10.5583 10.5583 10.5987 10.5987 10.6042 10.6188 10.6197 10.6350 10.6350 10.6611 10.6986 10.6986 10.7120 10.7952 10.7952 10.8576 10.8581 10.8581 10.8670 10.8670 10.8774 10.8774 10.8787 10.9089 10.9089 10.9390 10.9405 10.9405 10.9454 10.9682 10.9682 11.5338 11.5712 11.5712 11.7730 11.7730 11.7800 11.8065 11.8073 11.8073 11.8402 11.8834 11.8834 12.2220 13.0636 13.0734 13.0734 14.4851 16.4133 16.4133 17.3619 17.3619 17.3869 17.4237 17.4237 17.4445 17.9404 18.0119 18.0119 18.0265 18.0265 18.0838 18.1308 18.1308 18.2127 18.2475 18.2475 18.2598 18.8649 18.8649 18.8741 19.4627 19.5382 19.5382 19.5529 19.5926 19.5926 19.6001 19.6001 19.6111 19.6176 19.6176 19.6582 20.0799 20.2447 20.2447 20.2750 20.2792 20.2792 20.2843 20.2867 20.2867 20.2976 20.2976 20.3104 20.3168 20.3168 20.3198 k = 0.0000 0.0000 0.2500 (100014 PWs) bands (ev): -8.2034 -7.7003 -7.3222 -7.1956 -7.1500 -7.1092 -6.8350 -6.6857 -6.6448 -6.6328 -6.5644 -6.2937 -6.1474 -6.1410 -6.0940 -5.8782 -5.6894 -5.6547 -5.6453 -5.6347 -5.6171 -5.6110 -5.4528 -5.1545 -4.8501 -4.6720 -4.6659 -4.6014 -4.3512 -4.2237 -4.1843 -4.1815 -4.1714 -4.1510 -4.1481 -4.0632 -3.8233 -3.7004 -3.6701 -3.6430 -3.5189 -3.2962 -3.2936 -3.2788 -3.2662 -3.2578 -3.2504 -3.2449 -3.2384 -3.2070 -3.1840 -3.1785 -3.0969 -2.9717 -2.8532 -2.8361 -2.8243 -2.8206 -2.7974 -2.7830 -2.7785 -2.7727 -2.7357 -2.6851 -2.5261 -2.3825 -2.3388 -2.2936 -2.2854 -2.2210 -2.1920 -2.1741 -2.1735 -2.1611 -2.1046 -2.0734 -1.9104 -1.7699 -1.6923 -1.6801 -1.5994 -1.5155 -1.4928 -1.4703 -1.1772 -0.9407 -0.8729 -0.8567 -0.8430 -0.6464 -0.2693 -0.1804 -0.1620 -0.1574 -0.1450 -0.0969 -0.0779 0.1318 0.4408 0.4616 0.4903 0.5022 0.5260 0.5333 0.5560 0.5604 0.5877 0.6123 0.6185 0.6404 0.6844 0.7276 0.7525 0.7575 0.7942 0.7983 0.8584 0.9284 0.9967 1.0127 1.0182 1.0543 1.1338 1.1742 1.2067 1.2120 1.2547 1.2600 1.3512 1.5259 1.6228 1.6527 1.6588 1.6830 1.7415 1.7778 1.7804 1.7939 1.8396 1.8565 1.8645 1.9167 1.9402 2.0079 2.0291 2.0335 2.0371 2.0458 2.0609 2.0906 2.0948 2.1234 2.2440 2.2550 2.6435 2.7640 2.7714 2.8377 2.9647 3.0245 3.0415 3.0518 3.4828 3.7287 3.7346 3.7815 3.7820 3.7902 3.8081 3.8221 3.8335 3.8731 3.8736 3.9091 3.9134 3.9209 3.9246 3.9279 3.9542 3.9687 4.0246 4.0719 4.1363 4.1475 4.1754 4.2076 4.4485 4.5050 4.5242 4.5309 4.5762 4.5959 4.6153 4.6311 4.6410 4.7422 4.7965 4.7978 4.8177 4.9524 5.0014 5.0101 5.0305 5.0625 5.0755 5.0810 5.1185 5.1459 5.1672 5.1931 5.2232 5.2236 5.2392 5.2508 5.2719 5.2764 5.3556 5.3722 5.3763 5.5139 5.5392 5.5746 5.5759 5.7361 5.7392 5.7959 5.7992 5.8306 5.8630 5.8892 5.9051 5.9264 5.9357 5.9864 6.0257 6.2339 6.2824 6.2834 6.3106 6.3250 6.3491 6.3720 6.3960 6.3967 6.4130 6.4269 6.4387 6.4529 6.4563 6.5097 6.5144 6.5548 6.5841 6.6174 6.6547 6.6697 6.6860 6.7141 6.7167 6.7554 6.7605 6.7656 6.7941 6.8085 6.8622 6.9031 6.9104 6.9674 6.9777 6.9813 7.0385 7.0715 7.0838 7.2962 7.3116 7.3255 7.3328 7.4355 7.4577 7.5112 7.6072 7.6157 7.6507 7.6518 7.7078 7.7152 7.7291 7.7569 7.7665 7.8099 7.8123 7.8245 7.8401 7.8422 7.8659 7.8755 7.9270 7.9355 7.9504 7.9510 8.0029 8.0155 8.0423 8.0502 8.1442 8.1848 8.1988 8.2354 8.2978 8.3127 8.3502 8.3637 8.3638 8.3738 8.3784 8.3810 8.3835 8.3907 8.3978 8.3989 8.4152 8.4390 8.4526 8.4533 8.4642 8.4723 8.4763 8.4905 8.4919 8.5163 8.5422 8.5729 8.5925 8.6154 8.6508 8.6623 8.6889 8.7247 8.7698 8.7732 8.7866 8.8005 8.8575 8.8640 8.8755 8.8907 8.8973 8.9211 8.9253 8.9605 9.0028 9.0312 9.0372 9.0651 9.0759 9.1171 9.1318 9.1434 9.1601 9.2207 9.2516 9.2701 9.2824 9.2901 9.3304 9.3513 9.4124 9.4310 9.4354 9.4551 9.4671 9.4787 9.4800 9.5064 9.5087 9.5792 9.5941 9.6121 9.6581 9.7407 9.7949 9.7973 9.9269 9.9616 9.9762 10.0117 10.2061 10.2277 10.3068 10.3842 10.4143 10.4153 10.4435 10.4473 10.4693 10.5303 10.5634 10.5753 10.6749 10.7122 10.7282 10.7364 10.9863 11.0650 11.1434 11.2067 11.2428 11.2572 11.2707 11.2728 11.2938 11.3611 11.3622 11.4303 11.4408 11.4479 11.6300 11.6434 11.7416 11.7431 11.7829 11.8865 11.9391 11.9488 12.0009 12.3104 12.8291 12.8365 12.9351 14.4666 16.3700 16.4018 17.3781 17.4774 17.6375 17.6513 17.6870 17.6952 17.7506 17.9393 18.2250 18.2704 18.2859 18.3253 18.3906 18.3985 18.4637 18.5057 18.5060 18.5299 18.8343 19.1519 19.1594 19.4002 19.4303 19.4531 19.4532 19.5178 19.5339 19.5709 19.5777 19.6024 19.6244 19.6450 19.6588 19.8726 19.9617 20.0026 20.0061 20.0118 20.0386 20.0518 20.0636 20.0721 20.0795 20.1001 20.1006 20.1050 20.1181 20.1340 k = 0.0000 0.0000 0.5000 ( 99858 PWs) bands (ev): -8.0615 -7.9592 -7.2508 -7.0409 -7.0131 -7.0061 -6.9736 -6.9656 -6.8937 -6.7974 -6.2833 -6.0189 -6.0135 -6.0133 -5.9997 -5.9710 -5.9243 -5.8882 -5.8777 -5.7224 -5.2091 -5.0156 -5.0084 -4.9837 -4.9645 -4.9552 -4.9281 -4.8046 -4.4058 -4.0593 -4.0544 -4.0510 -4.0439 -4.0410 -4.0358 -4.0318 -4.0209 -4.0069 -3.9903 -3.9659 -3.9419 -3.9219 -3.8842 -3.7090 -3.3494 -3.1574 -3.1354 -3.1345 -3.1319 -3.1188 -3.1128 -3.1080 -3.0965 -3.0567 -3.0365 -3.0350 -3.0180 -2.9424 -2.8743 -2.6811 -2.3713 -2.2158 -2.2114 -2.2047 -2.2006 -2.1873 -2.1738 -2.1699 -2.1531 -2.0724 -2.0477 -2.0298 -2.0111 -2.0082 -1.9702 -1.9192 -1.8728 -1.6006 -1.3288 -1.2771 -1.2768 -1.2724 -1.2589 -1.2558 -1.2503 -1.2435 -1.2184 -1.1430 -1.1352 -1.1173 -1.0792 -1.0120 -0.9526 -0.3997 0.2007 0.2505 0.2917 0.2958 0.3002 0.3221 0.3322 0.3382 0.3420 0.3506 0.3604 0.3683 0.3698 0.4107 0.4242 0.4826 0.5597 0.5650 0.5751 0.5763 0.6616 0.6736 0.7519 0.9239 1.1083 1.1224 1.1314 1.1502 1.1731 1.1750 1.1960 1.2099 1.2527 1.2711 1.3141 1.3717 1.4831 1.4960 1.5092 1.5385 1.5499 1.6074 1.6850 2.0530 2.2250 2.2395 2.2507 2.2666 2.3242 2.3374 2.3397 2.4960 2.8203 2.8958 2.8985 2.9497 2.9579 2.9594 2.9650 2.9768 2.9805 2.9842 2.9849 2.9934 2.9974 3.0011 3.0018 3.0071 3.0172 3.0260 3.0312 3.0450 3.0796 3.1038 3.1450 3.1732 3.2643 3.2766 3.2951 3.3001 3.3223 3.3380 3.3399 3.5318 3.6035 3.9728 3.9825 4.0090 4.0194 4.0230 4.0741 4.0888 4.1080 4.5183 4.5866 4.6014 4.6124 4.6240 4.6480 4.6639 4.6797 4.9089 4.9138 4.9567 4.9669 5.0069 5.2395 5.2916 5.3147 5.3192 5.3288 5.3574 5.3839 5.3945 5.5228 5.5303 5.5539 5.5572 5.5664 5.6167 5.6260 5.6585 5.6709 5.6974 5.7000 5.7120 5.7238 5.7387 5.7432 5.7523 5.7553 5.7604 5.7716 5.7998 5.8334 5.8426 5.8516 5.8732 5.9082 5.9238 5.9242 5.9519 5.9779 6.0742 6.0999 6.3025 6.3113 6.3344 6.3456 6.3708 6.3743 6.4080 6.4123 6.4218 6.4322 6.4387 6.4491 6.4866 6.5447 6.5536 6.5949 6.8257 6.8657 6.9350 6.9602 6.9684 6.9862 7.0010 7.0091 7.0454 7.0579 7.0688 7.1063 7.1368 7.1502 7.1746 7.1761 7.1793 7.1828 7.1881 7.1922 7.1952 7.1982 7.1987 7.2070 7.2109 7.2138 7.2153 7.2183 7.2262 7.2399 7.2417 7.2491 7.2583 7.2623 7.2770 7.2803 7.2918 7.3099 7.3412 7.3464 7.3813 7.6435 7.7001 7.7104 7.9629 7.9894 8.0012 8.0236 8.0490 8.0743 8.1465 8.2267 8.3345 8.3744 8.4317 8.4599 8.4636 8.4681 8.4830 8.4896 8.4955 8.5226 8.5603 8.5682 8.5723 8.5803 8.5881 8.5958 8.6039 8.6080 8.6097 8.6314 8.6327 8.6339 8.6514 8.6536 8.6655 8.6729 8.6763 8.6778 8.6947 8.7153 8.7278 8.7307 8.7546 8.7662 8.7674 8.7886 8.8035 8.8074 8.9180 8.9816 9.0274 9.0334 9.0647 9.0786 9.0806 9.1278 9.1381 9.1777 9.1871 9.1938 9.2249 9.3192 9.4044 9.4276 9.4922 9.5083 9.5206 9.5277 9.5686 9.6237 9.6824 9.6879 9.7579 9.8127 9.8289 9.8383 9.8569 9.8643 9.8697 9.8734 9.8852 9.8902 9.9237 9.9405 9.9472 9.9628 9.9886 9.9892 10.0018 10.0103 10.0136 10.0266 10.0654 10.0823 10.1416 10.1563 10.1835 10.1847 10.2091 10.2366 10.2474 10.3891 10.4108 10.4187 10.4708 10.4876 10.4980 10.5214 10.5613 11.1533 11.2853 11.4694 11.5100 11.5185 11.5220 11.5847 11.5878 11.6055 11.6770 11.7448 11.7534 11.8177 11.8231 11.8498 11.8936 12.1200 12.2022 12.2414 12.2620 12.2976 12.4776 12.6475 14.4503 16.3285 16.3902 17.4340 17.4572 17.6970 17.7652 18.3529 18.3828 18.3839 18.3915 18.4480 18.4614 18.5123 18.5140 18.5426 18.7321 18.9003 18.9198 18.9622 18.9729 18.9919 19.0457 19.0700 19.0828 19.0924 19.1073 19.1116 19.1153 19.1755 19.1781 19.1884 19.2258 19.3034 19.3074 19.6450 19.7052 19.7145 19.7191 19.7251 19.7294 19.7463 19.7512 19.7732 19.7786 19.8035 19.8191 19.8377 19.8413 19.8882 19.8997 k = 0.0000 0.0000 0.7500 (100014 PWs) bands (ev): -8.2034 -7.7003 -7.3222 -7.1956 -7.1500 -7.1092 -6.8350 -6.6857 -6.6448 -6.6328 -6.5644 -6.2937 -6.1474 -6.1410 -6.0940 -5.8782 -5.6894 -5.6547 -5.6453 -5.6347 -5.6171 -5.6110 -5.4528 -5.1545 -4.8501 -4.6720 -4.6659 -4.6014 -4.3512 -4.2237 -4.1843 -4.1815 -4.1714 -4.1510 -4.1481 -4.0632 -3.8233 -3.7004 -3.6701 -3.6430 -3.5189 -3.2962 -3.2936 -3.2788 -3.2662 -3.2578 -3.2504 -3.2449 -3.2384 -3.2070 -3.1840 -3.1785 -3.0969 -2.9717 -2.8532 -2.8361 -2.8243 -2.8206 -2.7974 -2.7830 -2.7785 -2.7727 -2.7357 -2.6851 -2.5261 -2.3825 -2.3388 -2.2936 -2.2854 -2.2210 -2.1920 -2.1741 -2.1735 -2.1611 -2.1046 -2.0734 -1.9104 -1.7699 -1.6923 -1.6801 -1.5994 -1.5155 -1.4928 -1.4703 -1.1772 -0.9407 -0.8729 -0.8567 -0.8430 -0.6464 -0.2693 -0.1804 -0.1620 -0.1574 -0.1450 -0.0969 -0.0779 0.1318 0.4408 0.4616 0.4903 0.5022 0.5260 0.5333 0.5560 0.5604 0.5877 0.6123 0.6185 0.6404 0.6844 0.7276 0.7525 0.7575 0.7942 0.7983 0.8584 0.9284 0.9967 1.0127 1.0182 1.0543 1.1338 1.1742 1.2067 1.2120 1.2547 1.2600 1.3512 1.5259 1.6228 1.6527 1.6588 1.6830 1.7415 1.7778 1.7804 1.7939 1.8396 1.8565 1.8645 1.9167 1.9402 2.0079 2.0291 2.0335 2.0371 2.0458 2.0609 2.0906 2.0948 2.1234 2.2440 2.2550 2.6435 2.7640 2.7714 2.8377 2.9647 3.0245 3.0415 3.0518 3.4828 3.7287 3.7346 3.7815 3.7820 3.7902 3.8081 3.8221 3.8335 3.8731 3.8736 3.9091 3.9134 3.9209 3.9246 3.9279 3.9542 3.9687 4.0246 4.0719 4.1363 4.1475 4.1754 4.2076 4.4485 4.5050 4.5242 4.5309 4.5762 4.5959 4.6153 4.6311 4.6410 4.7422 4.7965 4.7978 4.8177 4.9524 5.0014 5.0101 5.0305 5.0625 5.0755 5.0810 5.1185 5.1459 5.1672 5.1931 5.2232 5.2236 5.2392 5.2508 5.2719 5.2764 5.3556 5.3722 5.3763 5.5139 5.5392 5.5746 5.5759 5.7361 5.7392 5.7959 5.7992 5.8306 5.8630 5.8892 5.9051 5.9264 5.9357 5.9864 6.0257 6.2339 6.2824 6.2834 6.3106 6.3250 6.3491 6.3720 6.3960 6.3967 6.4130 6.4269 6.4387 6.4529 6.4563 6.5097 6.5144 6.5548 6.5841 6.6174 6.6547 6.6697 6.6860 6.7141 6.7167 6.7554 6.7605 6.7656 6.7941 6.8085 6.8622 6.9031 6.9104 6.9674 6.9777 6.9813 7.0385 7.0715 7.0838 7.2962 7.3116 7.3255 7.3328 7.4355 7.4577 7.5112 7.6072 7.6157 7.6507 7.6518 7.7078 7.7152 7.7291 7.7569 7.7665 7.8099 7.8123 7.8245 7.8401 7.8422 7.8659 7.8755 7.9270 7.9355 7.9504 7.9510 8.0029 8.0155 8.0423 8.0502 8.1442 8.1848 8.1988 8.2354 8.2978 8.3127 8.3502 8.3637 8.3638 8.3738 8.3784 8.3810 8.3835 8.3907 8.3978 8.3989 8.4152 8.4390 8.4526 8.4533 8.4642 8.4723 8.4763 8.4905 8.4919 8.5163 8.5422 8.5729 8.5925 8.6154 8.6508 8.6623 8.6889 8.7247 8.7698 8.7732 8.7866 8.8005 8.8575 8.8640 8.8755 8.8907 8.8973 8.9211 8.9253 8.9605 9.0028 9.0312 9.0372 9.0651 9.0759 9.1171 9.1318 9.1434 9.1601 9.2207 9.2516 9.2701 9.2824 9.2901 9.3304 9.3513 9.4124 9.4310 9.4354 9.4551 9.4671 9.4787 9.4800 9.5064 9.5087 9.5792 9.5941 9.6121 9.6581 9.7407 9.7949 9.7973 9.9269 9.9616 9.9762 10.0117 10.2061 10.2277 10.3068 10.3842 10.4143 10.4153 10.4435 10.4473 10.4693 10.5303 10.5634 10.5753 10.6749 10.7122 10.7282 10.7364 10.9863 11.0650 11.1434 11.2067 11.2428 11.2572 11.2707 11.2728 11.2938 11.3611 11.3622 11.4303 11.4408 11.4479 11.6300 11.6434 11.7416 11.7431 11.7829 11.8865 11.9391 11.9488 12.0009 12.3104 12.8291 12.8365 12.9351 14.4666 16.3700 16.4018 17.3781 17.4774 17.6375 17.6513 17.6870 17.6952 17.7506 17.9393 18.2250 18.2704 18.2859 18.3253 18.3906 18.3985 18.4637 18.5057 18.5060 18.5299 18.8343 19.1519 19.1594 19.4002 19.4303 19.4531 19.4532 19.5178 19.5339 19.5709 19.5777 19.6024 19.6244 19.6450 19.6588 19.8726 19.9617 20.0026 20.0061 20.0118 20.0386 20.0518 20.0636 20.0721 20.0795 20.1001 20.1006 20.1050 20.1181 20.1340 k = 0.0000 0.0000 1.0000 (100137 PWs) bands (ev): -8.2645 -7.4437 -7.2579 -7.2579 -7.2108 -7.2108 -7.1224 -6.6028 -6.2570 -6.2570 -6.2484 -6.2484 -6.2334 -6.2070 -6.2070 -6.1979 -6.1420 -6.1420 -5.9635 -5.4854 -5.2292 -5.2221 -5.2221 -5.1982 -5.1881 -5.1881 -5.0173 -4.4199 -4.2358 -4.2358 -4.2104 -4.2104 -4.1542 -3.8277 -3.3476 -3.3476 -3.3411 -3.3397 -3.3397 -3.3252 -3.3233 -3.3233 -3.3136 -3.3065 -3.3065 -3.2995 -3.2987 -3.2987 -3.2634 -3.2634 -3.2532 -3.2499 -3.2499 -3.2327 -3.1498 -3.1498 -2.9858 -2.7964 -2.5754 -2.5754 -2.5435 -2.5413 -2.5413 -2.5309 -2.5225 -2.5225 -2.5137 -2.5095 -2.5095 -2.4864 -2.4852 -2.4852 -2.4678 -2.4678 -2.4312 -2.4246 -2.4246 -2.3908 -2.2303 -2.2303 -1.5590 -1.0255 -0.8649 -0.8649 -0.8232 -0.8232 -0.8197 -0.8157 -0.8157 -0.8054 -0.7358 -0.7358 -0.3571 0.3924 0.4351 0.4351 0.4616 0.4616 0.4997 0.7311 0.8895 0.8895 0.9309 0.9395 0.9395 0.9511 0.9511 0.9528 0.9531 0.9728 0.9728 0.9805 0.9805 1.0040 1.0419 1.0518 1.0518 1.0762 1.0804 1.0804 1.1077 1.1077 1.1207 1.1432 1.1432 1.1526 1.1621 1.1644 1.1644 1.1688 1.1748 1.1748 1.1902 1.1978 1.1978 1.2200 1.2200 1.2240 1.2311 1.2311 1.2480 1.2480 1.2744 1.4759 1.6254 1.6254 1.9933 2.2350 2.2350 2.2472 2.2785 2.2809 2.2809 2.2932 2.3112 2.3112 2.4907 2.4907 3.4589 3.7434 3.7434 3.7648 3.8117 3.8219 3.8219 3.8267 3.8267 3.8299 3.8311 3.8330 3.8500 3.8500 3.8586 3.8752 3.8752 4.0010 4.0010 4.0061 4.0461 4.3930 4.3930 4.4321 4.4873 4.4943 4.4961 4.4961 4.5026 4.5026 4.5108 4.5108 4.5120 4.5234 4.5234 4.5351 4.5351 4.5351 4.5540 4.5634 4.5634 4.5637 4.8071 4.8071 5.2727 5.2727 5.2943 5.3338 5.3338 5.3354 5.3374 5.3455 5.3455 5.3585 5.3585 5.3632 5.3762 5.3762 5.4327 5.4327 5.4382 5.4485 5.4539 5.4937 5.4937 5.5488 5.5709 5.5709 5.6696 5.7687 5.7687 5.8633 5.8633 5.8641 5.8787 5.8803 5.8803 5.8880 5.8915 5.8915 5.8982 5.9094 5.9132 5.9132 5.9400 5.9400 5.9426 5.9474 5.9696 5.9696 5.9971 6.0145 6.0145 6.0577 6.0577 6.3442 6.4065 6.4065 6.8709 6.8709 6.9327 6.9527 6.9715 6.9715 7.1461 7.4154 7.4154 7.4912 7.4912 7.4912 7.5076 7.5118 7.5118 7.5443 7.5972 7.5972 7.7460 7.7460 7.8683 7.8882 7.8882 7.8883 7.9022 7.9022 7.9109 7.9276 7.9570 7.9570 7.9678 8.1042 8.1042 8.1223 8.1477 8.1517 8.1517 8.1650 8.1690 8.1690 8.1717 8.1717 8.1803 8.1829 8.1865 8.1865 8.2196 8.2196 8.2326 8.2326 8.2349 8.2444 8.2444 8.2449 8.2972 8.2972 8.3233 8.3511 8.3561 8.3561 8.3571 8.3595 8.3626 8.3626 8.3644 8.3644 8.3745 8.3757 8.3796 8.3796 8.3863 8.3863 8.3865 8.3908 8.3908 8.4013 8.4013 8.4016 8.4178 8.4209 8.4209 8.4227 8.4417 8.4417 8.4504 8.4601 8.4601 8.4740 8.4740 8.5124 8.5124 8.5246 8.5401 8.5638 8.5754 8.5754 8.5820 8.6974 8.6974 8.9439 8.9580 8.9580 9.1171 9.1171 9.1780 9.1780 9.1787 9.1861 9.2175 9.2175 9.2181 9.2257 9.2408 9.2408 9.2523 9.2572 9.2572 9.2705 9.2705 9.2796 9.3412 9.3412 9.4132 10.0621 10.2294 10.2294 10.5583 10.5583 10.5987 10.5987 10.6042 10.6188 10.6197 10.6350 10.6350 10.6611 10.6986 10.6986 10.7120 10.7952 10.7952 10.8576 10.8581 10.8581 10.8670 10.8670 10.8774 10.8774 10.8787 10.9089 10.9089 10.9390 10.9405 10.9405 10.9454 10.9682 10.9682 11.5338 11.5712 11.5712 11.7730 11.7730 11.7800 11.8065 11.8073 11.8073 11.8402 11.8834 11.8834 12.2220 13.0636 13.0734 13.0734 14.4851 16.4133 16.4133 17.3619 17.3619 17.3869 17.4237 17.4237 17.4445 17.9404 18.0119 18.0119 18.0265 18.0265 18.0838 18.1308 18.1308 18.2127 18.2475 18.2475 18.2598 18.8649 18.8649 18.8741 19.4627 19.5382 19.5382 19.5529 19.5926 19.5926 19.6001 19.6001 19.6111 19.6176 19.6176 19.6582 20.0799 20.2447 20.2447 20.2750 20.2792 20.2792 20.2843 20.2867 20.2867 20.2976 20.2976 20.3104 20.3168 20.3168 20.3198 ================================================== POLARIZATION CALCULATION !!! NOT THOROUGHLY TESTED !!! -------------------------------------------------- K-POINTS STRINGS USED IN CALCULATIONS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ G-vector along string (2 pi/a): 0.00000 0.00000 1.00000 Modulus of the vector (1/bohr): 0.31062 Number of k-points per string: 5 Number of different strings : 1 IONIC POLARIZATION ~~~~~~~~~~~~~~~~~~ Note: (mod 1) means that the phases (angles ranging from -pi to pi) have been mapped to the interval [-1/2,+1/2) by dividing by 2*pi; (mod 2) refers to the interval [-1,+1) ============================================================================ Ion Species Charge Position Phase ---------------------------------------------------------------------------- 1 C 4.000 0.0000 0.0001 0.0001 0.00028 (mod 2) 2 C 4.000 0.0833 0.0834 0.0834 0.33363 (mod 2) 3 C 4.000 -0.0002 0.1668 0.1668 0.66721 (mod 2) 4 C 4.000 0.0829 0.2502 0.2502 -0.99922 (mod 2) 5 C 4.000 0.1666 -0.0000 0.1667 0.66694 (mod 2) 6 C 4.000 0.2499 0.0832 0.2500 -0.99996 (mod 2) 7 C 4.000 0.1666 0.1667 -0.0000 -0.00017 (mod 2) 8 C 4.000 0.2499 0.2500 0.0832 0.33281 (mod 2) 9 C 4.000 -0.0001 0.0001 0.3335 -0.66608 (mod 2) 10 C 4.000 0.0831 0.0836 0.4167 -0.33310 (mod 2) 11 C 4.000 -0.0005 0.1672 0.5002 0.00070 (mod 2) 12 C 4.000 0.0834 0.2500 0.5835 0.33390 (mod 2) 13 C 4.000 0.1669 0.0003 0.5002 0.00060 (mod 2) 14 C 4.000 0.2500 0.0833 0.5833 0.33323 (mod 2) 15 C 4.000 0.1663 0.1667 0.3334 -0.66655 (mod 2) 16 C 4.000 0.2496 0.2499 0.4166 -0.33379 (mod 2) 17 C 4.000 0.0001 0.0002 0.6668 0.66706 (mod 2) 18 C 4.000 0.0834 0.0835 0.7501 -0.99973 (mod 2) 19 C 4.000 0.0000 0.1668 0.8334 -0.66656 (mod 2) 20 C 4.000 0.0833 0.2502 0.9167 -0.33337 (mod 2) 21 C 4.000 0.1667 0.0001 0.8334 -0.66659 (mod 2) 22 C 4.000 0.2501 0.0834 0.9166 -0.33353 (mod 2) 23 C 4.000 0.1668 0.1667 0.6666 0.66639 (mod 2) 24 C 4.000 0.2501 0.2502 0.7499 0.99963 (mod 2) 25 C 4.000 -0.0001 0.3335 0.0001 0.00051 (mod 2) 26 C 4.000 0.0831 0.4167 0.0836 0.33434 (mod 2) 27 C 4.000 -0.0005 0.5002 0.1672 0.66878 (mod 2) 28 C 4.000 0.0834 0.5835 0.2500 -0.99999 (mod 2) 29 C 4.000 0.1663 0.3334 0.1667 0.66682 (mod 2) 30 C 4.000 0.2496 0.4166 0.2499 0.99953 (mod 2) 31 C 4.000 0.1669 0.5002 0.0003 0.00103 (mod 2) 32 C 4.000 0.2500 0.5833 0.0833 0.33339 (mod 2) 33 C 4.000 -0.0007 0.3338 0.3338 -0.66490 (mod 2) 34 C 4.000 0.0827 0.4171 0.4171 -0.33143 (mod 2) 35 C 4.000 -0.0008 0.5006 0.5006 0.00233 (mod 2) 36 C 4.000 0.0830 0.5836 0.5836 0.33427 (mod 2) 37 C 4.000 0.1664 0.3334 0.5000 0.00008 (mod 2) 38 C 4.000 0.2499 0.4168 0.5833 0.33307 (mod 2) 39 C 4.000 0.1664 0.5000 0.3334 -0.66622 (mod 2) 40 C 4.000 0.2499 0.5833 0.4168 -0.33296 (mod 2) 41 C 4.000 0.0004 0.3331 0.6665 0.66589 (mod 2) 42 C 4.000 0.0834 0.4169 0.7501 -0.99960 (mod 2) 43 C 4.000 0.0010 0.5006 0.8343 -0.66263 (mod 2) 44 C 4.000 0.0839 0.5834 0.9173 -0.33095 (mod 2) 45 C 4.000 0.1668 0.3335 0.8332 -0.66703 (mod 2) 46 C 4.000 0.2503 0.4167 0.9164 -0.33440 (mod 2) 47 C 4.000 0.1667 0.5002 0.6667 0.66663 (mod 2) 48 C 4.000 0.2502 0.5834 0.7499 0.99949 (mod 2) 49 C 4.000 0.0001 0.6668 0.0002 0.00096 (mod 2) 50 C 4.000 0.0834 0.7501 0.0835 0.33396 (mod 2) 51 C 4.000 0.0000 0.8334 0.1668 0.66734 (mod 2) 52 C 4.000 0.0833 0.9167 0.2502 -0.99926 (mod 2) 53 C 4.000 0.1668 0.6666 0.1667 0.66673 (mod 2) 54 C 4.000 0.2501 0.7499 0.2502 -0.99936 (mod 2) 55 C 4.000 0.1667 0.8334 0.0001 0.00028 (mod 2) 56 C 4.000 0.2501 0.9166 0.0834 0.33363 (mod 2) 57 C 4.000 0.0004 0.6665 0.3331 -0.66755 (mod 2) 58 C 4.000 0.0834 0.7501 0.4169 -0.33244 (mod 2) 59 C 4.000 0.0010 0.8343 0.5006 0.00228 (mod 2) 60 C 4.000 0.0839 0.9173 0.5834 0.33346 (mod 2) 61 C 4.000 0.1667 0.6667 0.5002 0.00065 (mod 2) 62 C 4.000 0.2502 0.7499 0.5834 0.33364 (mod 2) 63 C 4.000 0.1668 0.8332 0.3335 -0.66608 (mod 2) 64 C 4.000 0.2503 0.9164 0.4167 -0.33310 (mod 2) 65 C 4.000 -0.0002 0.6668 0.6668 0.66713 (mod 2) 66 C 4.000 0.0833 0.7500 0.7500 0.99981 (mod 2) 67 C 4.000 0.0001 0.8334 0.8334 -0.66646 (mod 2) 68 C 4.000 0.0834 0.9167 0.9167 -0.33313 (mod 2) 69 C 4.000 0.1669 0.6668 0.8334 -0.66621 (mod 2) 70 C 4.000 0.2502 0.7501 0.9167 -0.33309 (mod 2) 71 C 4.000 0.1669 0.8334 0.6668 0.66706 (mod 2) 72 C 4.000 0.2502 0.9167 0.7501 -0.99973 (mod 2) 73 C 4.000 0.3334 -0.0000 -0.0000 -0.00017 (mod 2) 74 C 4.000 0.4167 0.0832 0.0832 0.33281 (mod 2) 75 C 4.000 0.3332 0.1665 0.1665 0.66597 (mod 2) 76 C 4.000 0.4163 0.2497 0.2497 0.99873 (mod 2) 77 C 4.000 0.5000 -0.0004 0.1667 0.66682 (mod 2) 78 C 4.000 0.5832 0.0829 0.2499 0.99953 (mod 2) 79 C 4.000 0.5000 0.1667 -0.0004 -0.00142 (mod 2) 80 C 4.000 0.5832 0.2499 0.0829 0.33161 (mod 2) 81 C 4.000 0.3334 -0.0004 0.3334 -0.66655 (mod 2) 82 C 4.000 0.4165 0.0829 0.4166 -0.33379 (mod 2) 83 C 4.000 0.3330 0.1663 0.4999 -0.00058 (mod 2) 84 C 4.000 0.4161 0.2494 0.5829 0.33168 (mod 2) 85 C 4.000 0.5001 -0.0003 0.5000 0.00008 (mod 2) 86 C 4.000 0.5834 0.0832 0.5833 0.33307 (mod 2) 87 C 4.000 0.4997 0.1661 0.3330 -0.66806 (mod 2) 88 C 4.000 0.5827 0.2491 0.4161 -0.33567 (mod 2) 89 C 4.000 0.3334 0.0001 0.6666 0.66639 (mod 2) 90 C 4.000 0.4168 0.0835 0.7499 0.99963 (mod 2) 91 C 4.000 0.3335 0.1668 0.8332 -0.66739 (mod 2) 92 C 4.000 0.4169 0.2502 0.9162 -0.33514 (mod 2) 93 C 4.000 0.5001 0.0001 0.8332 -0.66703 (mod 2) 94 C 4.000 0.5834 0.0836 0.9164 -0.33440 (mod 2) 95 C 4.000 0.5001 0.1668 0.6663 0.66535 (mod 2) 96 C 4.000 0.5836 0.2511 0.7489 0.99574 (mod 2) 97 C 4.000 0.3334 0.3334 -0.0004 -0.00142 (mod 2) 98 C 4.000 0.4165 0.4166 0.0829 0.33161 (mod 2) 99 C 4.000 0.3330 0.4999 0.1663 0.66517 (mod 2) 100 C 4.000 0.4161 0.5829 0.2494 0.99759 (mod 2) 101 C 4.000 0.4997 0.3330 0.1661 0.66421 (mod 2) 102 C 4.000 0.5827 0.4161 0.2491 0.99654 (mod 2) 103 C 4.000 0.5001 0.5000 -0.0003 -0.00115 (mod 2) 104 C 4.000 0.5834 0.5833 0.0832 0.33297 (mod 2) 105 C 4.000 0.3327 0.3330 0.3330 -0.66806 (mod 2) 106 C 4.000 0.4158 0.4161 0.4161 -0.33567 (mod 2) 107 C 4.000 0.3333 0.4999 0.4999 -0.00059 (mod 2) 108 C 4.000 0.4172 0.5832 0.5832 0.33275 (mod 2) 109 C 4.000 0.4986 0.3319 0.4994 -0.00223 (mod 2) 110 C 4.000 0.5834 0.4167 0.5792 0.31683 (mod 2) 111 C 4.000 0.4986 0.4994 0.3319 -0.67230 (mod 2) 112 C 4.000 0.5834 0.5792 0.4167 -0.33308 (mod 2) 113 C 4.000 0.3335 0.3334 0.6663 0.66535 (mod 2) 114 C 4.000 0.4177 0.4170 0.7489 0.99574 (mod 2) 115 C 4.000 0.3339 0.5002 0.8328 -0.66862 (mod 2) 116 C 4.000 0.4167 0.5835 0.9167 -0.33310 (mod 2) 117 C 4.000 0.5004 0.3338 0.8327 -0.66930 (mod 2) 118 C 4.000 0.5838 0.4171 0.9160 -0.33601 (mod 2) 119 C 4.000 0.5017 0.5008 0.6650 0.66000 (mod 2) 120 C 4.000 0.5852 0.5844 0.7487 0.99463 (mod 2) 121 C 4.000 0.3334 0.6666 0.0001 0.00056 (mod 2) 122 C 4.000 0.4168 0.7499 0.0835 0.33387 (mod 2) 123 C 4.000 0.3335 0.8332 0.1668 0.66721 (mod 2) 124 C 4.000 0.4169 0.9162 0.2502 -0.99922 (mod 2) 125 C 4.000 0.5001 0.6663 0.1668 0.66726 (mod 2) 126 C 4.000 0.5836 0.7489 0.2511 -0.99577 (mod 2) 127 C 4.000 0.5001 0.8332 0.0001 0.00051 (mod 2) 128 C 4.000 0.5834 0.9164 0.0836 0.33434 (mod 2) 129 C 4.000 0.3335 0.6663 0.3334 -0.66640 (mod 2) 130 C 4.000 0.4177 0.7489 0.4170 -0.33219 (mod 2) 131 C 4.000 0.3339 0.8328 0.5002 0.00070 (mod 2) 132 C 4.000 0.4167 0.9167 0.5835 0.33390 (mod 2) 133 C 4.000 0.5017 0.6650 0.5008 0.00312 (mod 2) 134 C 4.000 0.5852 0.7487 0.5844 0.33752 (mod 2) 135 C 4.000 0.5004 0.8327 0.3338 -0.66490 (mod 2) 136 C 4.000 0.5838 0.9160 0.4171 -0.33143 (mod 2) 137 C 4.000 0.3337 0.6666 0.6666 0.66649 (mod 2) 138 C 4.000 0.4169 0.7500 0.7500 -0.99998 (mod 2) 139 C 4.000 0.3335 0.8334 0.8334 -0.66656 (mod 2) 140 C 4.000 0.4169 0.9167 0.9167 -0.33337 (mod 2) 141 C 4.000 0.4998 0.6665 0.8337 -0.66513 (mod 2) 142 C 4.000 0.5836 0.7501 0.9168 -0.33298 (mod 2) 143 C 4.000 0.4998 0.8337 0.6665 0.66589 (mod 2) 144 C 4.000 0.5836 0.9168 0.7501 -0.99960 (mod 2) 145 C 4.000 0.6668 0.0003 0.0003 0.00103 (mod 2) 146 C 4.000 0.7500 0.0833 0.0833 0.33339 (mod 2) 147 C 4.000 0.6665 0.1663 0.1663 0.66517 (mod 2) 148 C 4.000 0.7496 0.2494 0.2494 0.99759 (mod 2) 149 C 4.000 0.8333 0.0001 0.1667 0.66673 (mod 2) 150 C 4.000 0.9166 0.0835 0.2502 -0.99936 (mod 2) 151 C 4.000 0.8333 0.1667 0.0001 0.00056 (mod 2) 152 C 4.000 0.9166 0.2502 0.0835 0.33387 (mod 2) 153 C 4.000 0.6667 -0.0003 0.3334 -0.66622 (mod 2) 154 C 4.000 0.7499 0.0832 0.4168 -0.33296 (mod 2) 155 C 4.000 0.6665 0.1666 0.4999 -0.00059 (mod 2) 156 C 4.000 0.7499 0.2506 0.5832 0.33275 (mod 2) 157 C 4.000 0.8333 -0.0000 0.5002 0.00065 (mod 2) 158 C 4.000 0.9165 0.0836 0.5834 0.33364 (mod 2) 159 C 4.000 0.8330 0.1668 0.3334 -0.66640 (mod 2) 160 C 4.000 0.9156 0.2511 0.4170 -0.33219 (mod 2) 161 C 4.000 0.6668 -0.0000 0.6667 0.66663 (mod 2) 162 C 4.000 0.7501 0.0836 0.7499 0.99949 (mod 2) 163 C 4.000 0.6668 0.1672 0.8328 -0.66862 (mod 2) 164 C 4.000 0.7501 0.2500 0.9167 -0.33310 (mod 2) 165 C 4.000 0.8334 0.0002 0.8334 -0.66621 (mod 2) 166 C 4.000 0.9167 0.0835 0.9167 -0.33309 (mod 2) 167 C 4.000 0.8333 0.1670 0.6666 0.66649 (mod 2) 168 C 4.000 0.9167 0.2503 0.7500 -0.99998 (mod 2) 169 C 4.000 0.6667 0.3334 -0.0003 -0.00115 (mod 2) 170 C 4.000 0.7499 0.4168 0.0832 0.33297 (mod 2) 171 C 4.000 0.6665 0.4999 0.1666 0.66634 (mod 2) 172 C 4.000 0.7499 0.5832 0.2506 -0.99777 (mod 2) 173 C 4.000 0.8330 0.3334 0.1668 0.66726 (mod 2) 174 C 4.000 0.9156 0.4170 0.2511 -0.99577 (mod 2) 175 C 4.000 0.8333 0.5002 -0.0000 -0.00004 (mod 2) 176 C 4.000 0.9165 0.5834 0.0836 0.33430 (mod 2) 177 C 4.000 0.6661 0.3319 0.3319 -0.67230 (mod 2) 178 C 4.000 0.7459 0.4167 0.4167 -0.33308 (mod 2) 179 N 5.000 0.6584 0.4918 0.4918 0.45880 (mod 1) 180 C 4.000 0.8317 0.3350 0.5008 0.00312 (mod 2) 181 C 4.000 0.9153 0.4186 0.5844 0.33752 (mod 2) 182 C 4.000 0.8317 0.5008 0.3350 -0.65983 (mod 2) 183 C 4.000 0.9153 0.5844 0.4186 -0.32569 (mod 2) 184 C 4.000 0.6674 0.3350 0.6650 0.66000 (mod 2) 185 C 4.000 0.7510 0.4186 0.7487 0.99463 (mod 2) 186 C 4.000 0.6672 0.5006 0.8325 -0.66995 (mod 2) 187 C 4.000 0.7502 0.5836 0.9163 -0.33481 (mod 2) 188 C 4.000 0.8331 0.3331 0.8337 -0.66513 (mod 2) 189 C 4.000 0.9168 0.4169 0.9168 -0.33298 (mod 2) 190 C 4.000 0.8395 0.4964 0.6728 0.69131 (mod 2) 191 C 4.000 0.9166 0.5829 0.7499 0.99964 (mod 2) 192 C 4.000 0.6668 0.6667 -0.0000 -0.00004 (mod 2) 193 C 4.000 0.7501 0.7499 0.0836 0.33430 (mod 2) 194 C 4.000 0.6668 0.8328 0.1672 0.66878 (mod 2) 195 C 4.000 0.7501 0.9167 0.2500 -0.99999 (mod 2) 196 C 4.000 0.8333 0.6666 0.1670 0.66800 (mod 2) 197 C 4.000 0.9167 0.7500 0.2503 -0.99899 (mod 2) 198 C 4.000 0.8334 0.8334 0.0002 0.00096 (mod 2) 199 C 4.000 0.9167 0.9167 0.0835 0.33396 (mod 2) 200 C 4.000 0.6674 0.6650 0.3350 -0.65983 (mod 2) 201 C 4.000 0.7510 0.7487 0.4186 -0.32569 (mod 2) 202 C 4.000 0.6672 0.8325 0.5006 0.00233 (mod 2) 203 C 4.000 0.7502 0.9163 0.5836 0.33427 (mod 2) 204 C 4.000 0.8395 0.6728 0.4964 -0.01453 (mod 2) 205 C 4.000 0.9166 0.7499 0.5829 0.33171 (mod 2) 206 C 4.000 0.8331 0.8337 0.3331 -0.66755 (mod 2) 207 C 4.000 0.9168 0.9168 0.4169 -0.33244 (mod 2) 208 C 4.000 0.6630 0.6728 0.6728 0.69131 (mod 2) 209 C 4.000 0.7496 0.7499 0.7499 0.99964 (mod 2) 210 C 4.000 0.6672 0.8343 0.8343 -0.66263 (mod 2) 211 C 4.000 0.7500 0.9173 0.9173 -0.33095 (mod 2) 212 C 4.000 0.8334 0.6668 0.8331 -0.66752 (mod 2) 213 C 4.000 0.9166 0.7500 0.9166 -0.33342 (mod 2) 214 C 4.000 0.8334 0.8331 0.6668 0.66713 (mod 2) 215 C 4.000 0.9166 0.9166 0.7500 0.99981 (mod 2) ---------------------------------------------------------------------------- IONIC PHASE: 0.15844 (mod 1) ============================================================================ ELECTRONIC POLARIZATION ~~~~~~~~~~~~~~~~~~~~~~~ Note: (mod 1) means that the phases (angles ranging from -pi to pi) have been mapped to the interval [-1/2,+1/2) by dividing by 2*pi; (mod 2) refers to the interval [-1,+1) ============================================================================ Spin String Weight First k-point in string Phase ---------------------------------------------------------------------------- up 1 1.000000 0.0000 0.0000 0.0000 -0.00567 (mod 1) ---------------------------------------------------------------------------- down 2 1.000000 0.0000 0.0000 0.0000 0.22331 (mod 1) ---------------------------------------------------------------------------- Average phase (up): -0.00567 (mod 1) Average phase (down): 0.22331 (mod 1) ELECTRONIC PHASE: 0.21765 (mod 1) ============================================================================ SUMMARY OF PHASES ~~~~~~~~~~~~~~~~~ Ionic Phase: 0.15844 (mod 1) Electronic Phase: 0.21765 (mod 1) TOTAL PHASE: 0.37609 (mod 1) VALUES OF POLARIZATION ~~~~~~~~~~~~~~~~~~~~~~ The calculation of phases done along the direction of vector 3 of the reciprocal lattice gives the following contribution to the polarization vector (in different units, and being Omega the volume of the unit cell): P = 7.6073982 (mod 20.2276625) (e/Omega).bohr P = 0.0009192 (mod 0.0024440) e/bohr^2 P = 0.0525509 (mod 0.1397301) C/m^2 The polarization direction is: ( 0.00000 , 0.00000 , 1.00000 ) ================================================== Writing output data file NV_diamond.save init_run : 1.94s CPU 2.44s WALL ( 1 calls) electrons : 3876.78s CPU 3958.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.08s WALL ( 1 calls) wfcinit:atom : 0.05s CPU 0.05s WALL ( 10 calls) wfcinit:wfcr : 38.82s CPU 39.58s WALL ( 10 calls) potinit : 0.28s CPU 0.57s WALL ( 1 calls) Called by electrons: c_bands : 3740.22s CPU 3804.56s WALL ( 1 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 1 calls) v_h : 0.00s CPU 0.01s WALL ( 1 calls) v_xc : 0.13s CPU 0.14s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.70s WALL ( 10 calls) cegterg : 3695.47s CPU 3753.14s WALL ( 54 calls) Called by sum_band: Called by *egterg: h_psi : 1029.40s CPU 1036.44s WALL ( 1133 calls) g_psi : 4.67s CPU 4.70s WALL ( 1069 calls) cdiaghg : 1796.60s CPU 1822.44s WALL ( 1079 calls) cegterg:over : 371.96s CPU 373.40s WALL ( 1069 calls) cegterg:upda : 314.66s CPU 321.46s WALL ( 1069 calls) cegterg:last : 160.30s CPU 162.33s WALL ( 114 calls) cdiaghg:chol : 94.01s CPU 94.64s WALL ( 1079 calls) cdiaghg:inve : 106.93s CPU 108.18s WALL ( 1079 calls) cdiaghg:para : 179.95s CPU 193.30s WALL ( 2158 calls) Called by h_psi: h_psi:pot : 1022.50s CPU 1029.02s WALL ( 1133 calls) h_psi:calbec : 315.61s CPU 318.43s WALL ( 1133 calls) vloc_psi : 395.11s CPU 397.47s WALL ( 1133 calls) add_vuspsi : 311.76s CPU 313.12s WALL ( 1133 calls) General routines calbec : 315.60s CPU 318.42s WALL ( 1133 calls) fft : 0.05s CPU 0.08s WALL ( 18 calls) fftw : 346.69s CPU 348.76s WALL ( 310252 calls) davcio : 0.45s CPU 37.68s WALL ( 36 calls) Parallel routines fft_scatter : 77.69s CPU 78.20s WALL ( 310270 calls) PWSCF : 1h 5m CPU 1h 8m WALL This run was terminated on: 21:41:17 16Dec2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=