Program PWSCF v.7.1 starts on 25Oct2022 at 14:39: 4 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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 1 processors MPI processes distributed on 1 nodes 63539 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Warning: card &CELL ignored Warning: card CELL_DYNAMICS='BFGS' ignored Warning: card CELL_DOFREE='ALL' ignored Warning: card CELL_FACTOR = 1.2D0 ignored Warning: card PRESS = 0.D0 ignored Warning: card PRESS_CONV_THR = 0.5D0 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) = 4 gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 8137 4081 1027 1748577 618119 77207 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 20.5610 a.u. unit-cell volume = 22098.0870 (a.u.)^3 number of atoms/cell = 321 number of atomic types = 7 number of electrons = 1026.00 (up: 513.00, down: 513.00) number of Kohn-Sham states= 513 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 280.0000 Ry scf convergence threshold = 1.0E-05 mixing beta = 0.2500 number of iterations used = 8 plain mixing Exchange-correlation= SLA PW PBE PBE ( 1 4 3 4 0 0 0) Hubbard projectors: atomic Hubbard parameters of DFT+U (Dudarev formulation) in eV: U(Fe1-3d) = 2.6500 U(Fe2-3d) = 2.6500 Internal variables: lda_plus_u =T, lda_plus_u_kind = 0 celldm(1)= 20.560976 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) = ( -0.500000 0.866026 0.000000 ) a(3) = ( 0.000001 0.000002 2.935572 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000001 ) b(2) = ( 0.000000 1.154700 -0.000001 ) b(3) = ( 0.000000 -0.000000 0.340649 ) PseudoPot. # 1 for Fe read from file: /home/g2maria/PP_Library/Fe.pbe-sp-van_ak.UPF MD5 check sum: 874d5528bf087cea5d785f7b6a7bf583 Pseudo is Ultrasoft, Zval = 16.0 Generated by new atomic code, or converted to UPF format Using radial grid of 861 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for Fe read from file: /home/g2maria/PP_Library/Fe.pbe-sp-van_ak.UPF MD5 check sum: 874d5528bf087cea5d785f7b6a7bf583 Pseudo is Ultrasoft, Zval = 16.0 Generated by new atomic code, or converted to UPF format Using radial grid of 861 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 3 for ca read from file: /home/g2maria/PP_Library/C-bm.uspp.pbe.UPF MD5 check sum: 6cff711cf62c8323a8f730836fcc0f63 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 721 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 PseudoPot. # 4 for N read from file: /home/g2maria/PP_Library/N-bm.uspp.pbe.UPF MD5 check sum: 9fe0c7f0729957a8057504d8f2e4889f Pseudo is Ultrasoft, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 729 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 PseudoPot. # 5 for hy read from file: /home/g2maria/PP_Library/H-bm.uspp.pbe.UPF MD5 check sum: c562532ccdc8dcbfde88844f11acb983 Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 615 points, 1 beta functions with: l(1) = 0 Q(r) pseudized with 8 coefficients, rinner = 0.800 PseudoPot. # 6 for B read from file: /home/g2maria/PP_Library/B.pbe-n-van_ak.UPF MD5 check sum: 44325abe75095cf951b0d625b71cdc45 Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 781 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100 PseudoPot. # 7 for F read from file: /home/g2maria/PP_Library/F.pbe-n-van.UPF MD5 check sum: 5af8ef079e3593d0ade90c3850d63ba5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated by new atomic code, or converted to UPF format Using radial grid of 799 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 atomic species valence mass pseudopotential Fe1 16.00 55.84700 Fe( 1.00) Fe2 16.00 55.84700 Fe( 1.00) C 4.00 12.01070 ca( 1.00) N 5.00 14.00670 N ( 1.00) H 1.00 1.00000 hy( 1.00) B 3.00 10.81100 B ( 1.00) F 7.00 18.99800 F ( 1.00) Starting magnetic structure atomic species magnetization Fe1 1.000 Fe2 0.000 C 0.000 N 0.000 H 0.000 B 0.000 F 0.000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( -0.2604172 -0.0187037 -0.1208642 ) 2 C tau( 2) = ( -0.1136632 -0.2350392 0.1209198 ) 3 C tau( 3) = ( -0.1461815 0.2160318 0.1207882 ) 4 C tau( 4) = ( 0.1469653 -0.2160400 -0.1205535 ) 5 C tau( 5) = ( 0.1139757 0.2348759 -0.1204400 ) 6 C tau( 6) = ( 0.2604073 0.0191040 0.1205536 ) 7 C tau( 7) = ( 0.3536220 0.5047339 1.0991676 ) 8 C tau( 8) = ( -0.1468393 0.7934520 2.0777319 ) 9 C tau( 9) = ( 0.3861688 0.0536970 1.0993512 ) 10 C tau( 10) = ( -0.1138753 0.3423476 2.0775024 ) 11 C tau( 11) = ( 0.7604440 0.3077519 1.0991162 ) 12 C tau( 12) = ( 0.2603701 0.5960289 2.0778047 ) 13 C tau( 13) = ( 0.6467607 0.0726275 0.8577858 ) 14 C tau( 14) = ( 0.1462978 0.3613427 1.8363691 ) 15 C tau( 15) = ( 0.6138136 0.5236302 0.8579737 ) 16 C tau( 16) = ( 0.1137805 0.8122716 1.8361299 ) 17 C tau( 17) = ( 0.2396328 0.2699440 0.8577473 ) 18 C tau( 18) = ( -0.2604342 0.5582182 1.8364188 ) 19 C tau( 19) = ( 0.2097679 -0.4102378 -0.2338519 ) 20 C tau( 20) = ( -0.2504566 -0.3867504 0.2339073 ) 21 C tau( 21) = ( -0.4602340 0.0234959 -0.2339709 ) 22 C tau( 22) = ( -0.2503337 0.1906088 2.1908670 ) 23 C tau( 23) = ( -0.4600859 0.6008223 1.7232150 ) 24 C tau( 24) = ( 0.4600436 -0.0234123 0.2338154 ) 25 C tau( 25) = ( 0.2495792 -0.0981152 1.2124423 ) 26 C tau( 26) = ( 0.7097354 -0.1215881 0.7446113 ) 27 C tau( 27) = ( 0.2503048 0.3867319 -0.2338095 ) 28 C tau( 28) = ( -0.2097304 0.4101353 0.2338582 ) 29 C tau( 29) = ( 0.2902538 0.6988217 1.2123620 ) 30 C tau( 30) = ( 0.4601676 0.5539091 2.1909791 ) 31 C tau( 31) = ( 0.2097204 0.1672435 1.7232185 ) 32 C tau( 32) = ( 0.0398255 0.3121351 0.7446409 ) 33 C tau( 33) = ( -0.2097528 0.9876586 2.1909550 ) 34 C tau( 34) = ( 0.2504287 0.9640975 1.7231153 ) 35 C tau( 35) = ( 0.9600966 0.2652015 1.2123618 ) 36 C tau( 36) = ( 0.7503032 0.6753949 0.7446770 ) 37 B tau( 37) = ( 0.0000451 0.0000121 0.9267375 ) 38 B tau( 38) = ( 0.5001330 0.2886559 0.0518300 ) 39 B tau( 39) = ( 0.0001336 0.5773366 2.8838228 ) 40 B tau( 40) = ( 0.0000389 0.5773675 1.0303096 ) 41 B tau( 41) = ( -0.0000852 -0.0000437 2.0088086 ) 42 B tau( 42) = ( 0.4999123 0.2886331 1.9052110 ) 43 H tau( 43) = ( 0.1690784 -0.4958770 -0.1994101 ) 44 H tau( 44) = ( -0.3449696 -0.3943175 0.1994720 ) 45 H tau( 45) = ( -0.5141516 0.1014838 -0.1995173 ) 46 H tau( 46) = ( -0.3448329 0.1829361 2.1564047 ) 47 H tau( 47) = ( -0.5139087 0.6788743 1.7576707 ) 48 H tau( 48) = ( 0.5138889 -0.1014366 0.1993295 ) 49 H tau( 49) = ( 0.1550840 -0.1057784 1.1779729 ) 50 H tau( 50) = ( 0.6690592 -0.2072344 0.7790521 ) 51 H tau( 51) = ( 0.3447938 0.3944552 -0.1993263 ) 52 H tau( 52) = ( -0.1691800 0.4958211 0.1993565 ) 53 H tau( 53) = ( 0.3308222 0.7845038 1.1778744 ) 54 H tau( 54) = ( 0.5141006 0.4759409 2.1565014 ) 55 H tau( 55) = ( 0.1691623 0.0815645 1.7577276 ) 56 H tau( 56) = ( -0.0140953 0.3901202 0.7790982 ) 57 H tau( 57) = ( -0.1690572 1.0733075 2.1565438 ) 58 H tau( 58) = ( 0.3449307 0.9717272 1.7575715 ) 59 H tau( 59) = ( 1.0139200 0.1871441 1.1779196 ) 60 H tau( 60) = ( 0.8447943 0.6830519 0.7791635 ) 61 H tau( 61) = ( -0.2875083 -0.1036664 -0.0758286 ) 62 H tau( 62) = ( -0.0536299 -0.3010900 0.0760415 ) 63 H tau( 63) = ( -0.2332833 0.1969794 0.0757258 ) 64 H tau( 64) = ( -0.2876942 0.4732238 1.8812905 ) 65 H tau( 65) = ( 0.2342219 -0.1972013 -0.0756970 ) 66 H tau( 66) = ( 0.4461842 -0.0123105 1.0543889 ) 67 H tau( 67) = ( 0.0540134 0.3008819 -0.0754048 ) 68 H tau( 68) = ( 0.2876690 0.1040880 0.0756650 ) 69 H tau( 69) = ( 0.2664855 0.4857510 1.0541429 ) 70 H tau( 70) = ( -0.2340663 0.7745738 2.0328320 ) 71 H tau( 71) = ( -0.0539150 0.2762970 2.0325288 ) 72 H tau( 72) = ( 0.2874734 0.6809757 2.0327471 ) 73 H tau( 73) = ( 0.7339818 0.0915374 0.9026810 ) 74 H tau( 74) = ( 0.2334297 0.3803515 1.8813918 ) 75 H tau( 75) = ( 0.5538403 0.5896679 0.9029473 ) 76 H tau( 76) = ( 0.2125289 0.1849776 0.9027644 ) 77 H tau( 77) = ( 0.0537503 0.8782752 1.8810811 ) 78 H tau( 78) = ( 0.7876962 0.3927328 1.0542152 ) 79 C tau( 79) = ( 0.2308240 -0.4155773 -0.3724396 ) 80 C tau( 80) = ( -0.2445138 -0.4078261 0.3724683 ) 81 C tau( 81) = ( -0.4755182 0.0078052 -0.3725291 ) 82 C tau( 82) = ( -0.2444224 0.1696332 2.3294410 ) 83 C tau( 83) = ( -0.4753171 0.5852062 1.5846430 ) 84 C tau( 84) = ( 0.4752790 -0.0078422 0.3723910 ) 85 C tau( 85) = ( 0.2554926 -0.1191693 1.3510056 ) 86 C tau( 86) = ( 0.7308821 -0.1269536 0.6060389 ) 87 C tau( 87) = ( 0.2444009 0.4077506 -0.3723764 ) 88 C tau( 88) = ( -0.2310246 0.4156203 0.3724008 ) 89 C tau( 89) = ( 0.2690516 0.7042450 1.3509218 ) 90 C tau( 90) = ( 0.4754635 0.5695630 2.3295394 ) 91 C tau( 91) = ( 0.2309300 0.1617808 1.5846619 ) 92 C tau( 92) = ( 0.0245279 0.2964264 0.6060874 ) 93 C tau( 93) = ( -0.2309067 0.9929869 2.3295284 ) 94 C tau( 94) = ( 0.2444987 0.9851956 1.5845580 ) 95 C tau( 95) = ( 0.9753133 0.2808244 1.3509348 ) 96 C tau( 96) = ( 0.7444312 0.6964032 0.6061059 ) 97 H tau( 97) = ( -0.4892808 -0.0595651 -0.1846407 ) 98 H tau( 98) = ( -0.1931488 -0.4535213 0.1845727 ) 99 H tau( 99) = ( -0.2961517 0.3936774 0.1844972 ) 100 H tau( 100) = ( -0.1929601 0.1238491 2.1415973 ) 101 H tau( 101) = ( -0.4892825 0.5177851 1.7724953 ) 102 H tau( 102) = ( 0.2963169 -0.3940536 -0.1846216 ) 103 H tau( 103) = ( 0.3069666 -0.1648374 1.1631363 ) 104 H tau( 104) = ( 0.7962411 -0.1053496 0.7939007 ) 105 H tau( 105) = ( 0.1928810 0.4534399 -0.1845299 ) 106 H tau( 106) = ( 0.4892084 0.0596499 0.1845595 ) 107 H tau( 107) = ( 0.2037889 0.6824290 1.1630552 ) 108 H tau( 108) = ( 0.4891909 0.6369877 2.1416668 ) 109 H tau( 109) = ( 0.2961773 0.1836634 1.7725290 ) 110 H tau( 110) = ( 0.0107962 0.2290767 0.7939842 ) 111 H tau( 111) = ( -0.2962619 0.9714560 2.1416600 ) 112 H tau( 112) = ( 0.1930644 1.0308189 1.7724490 ) 113 H tau( 113) = ( 0.9893025 0.3482338 1.1630780 ) 114 H tau( 114) = ( 0.6929215 0.7421495 0.7939443 ) 115 N tau( 115) = ( 0.0086716 -0.3050210 -0.2372310 ) 116 N tau( 116) = ( -0.2600327 -0.1600068 0.2375514 ) 117 N tau( 117) = ( -0.2687780 0.1453251 -0.2378321 ) 118 N tau( 118) = ( -0.2599857 0.4173528 2.1944715 ) 119 N tau( 119) = ( 0.2684510 -0.1450772 0.2373290 ) 120 N tau( 120) = ( 0.5085941 -0.0164740 0.7410487 ) 121 N tau( 121) = ( 0.2600496 0.1599947 -0.2375359 ) 122 N tau( 122) = ( -0.0084347 0.3053510 0.2378565 ) 123 N tau( 123) = ( 0.4915007 0.5939344 1.2161692 ) 124 N tau( 124) = ( 0.2399101 0.1286267 1.2161883 ) 125 N tau( 125) = ( 0.7684961 0.1435702 1.2158910 ) 126 N tau( 126) = ( 0.2687227 0.4320617 2.1948586 ) 127 N tau( 127) = ( 0.0084586 0.2720957 1.7193566 ) 128 N tau( 128) = ( 0.2600943 0.7373624 1.7193487 ) 129 N tau( 129) = ( 0.2312826 0.4339831 0.7407937 ) 130 N tau( 130) = ( -0.2684687 0.7224496 1.7197152 ) 131 N tau( 131) = ( -0.0086336 0.8824952 2.1944649 ) 132 N tau( 132) = ( 0.7599641 0.4486579 0.7410295 ) 133 F tau( 133) = ( -0.0000502 -0.0000506 0.7960947 ) 134 F tau( 134) = ( 0.4999307 0.2886491 0.1824754 ) 135 F tau( 135) = ( -0.0000814 0.5773440 2.7531792 ) 136 F tau( 136) = ( -0.0000710 0.5773284 1.1609529 ) 137 F tau( 137) = ( 0.0000236 0.0000367 2.1394524 ) 138 F tau( 138) = ( 0.5000216 0.2887191 1.7745655 ) 139 F tau( 139) = ( -0.1193503 -0.0320522 1.9656284 ) 140 F tau( 140) = ( -0.0318619 -0.1192213 0.9700972 ) 141 F tau( 141) = ( -0.0872384 0.0873076 0.9700408 ) 142 F tau( 142) = ( 0.0872033 -0.0873404 1.9655064 ) 143 F tau( 143) = ( 0.5875161 0.2013988 0.0086674 ) 144 F tau( 144) = ( 0.5320950 0.4079154 0.0086018 ) 145 F tau( 145) = ( 0.3809523 0.2566631 0.0083721 ) 146 F tau( 146) = ( 0.0873853 0.4901065 0.9870705 ) 147 F tau( 147) = ( 0.0319861 0.6966303 0.9870834 ) 148 F tau( 148) = ( 0.0318090 0.1191898 1.9654250 ) 149 F tau( 149) = ( -0.1191694 0.5453963 0.9869221 ) 150 F tau( 150) = ( 0.4125391 0.3758543 1.9484857 ) 151 F tau( 151) = ( 0.4679988 0.1693435 1.9483947 ) 152 F tau( 152) = ( 0.1193073 0.0320049 0.9699288 ) 153 F tau( 153) = ( 0.6191161 0.3206239 1.9486046 ) 154 F tau( 154) = ( -0.0871131 0.6646170 2.9272492 ) 155 F tau( 155) = ( -0.0317419 0.4580822 2.9271566 ) 156 F tau( 156) = ( 0.1194323 0.6093052 2.9269267 ) 157 N tau( 157) = ( -0.0420072 -0.2104893 -0.1842303 ) 158 N tau( 158) = ( -0.2034806 -0.0687532 0.1847281 ) 159 N tau( 159) = ( -0.1614841 0.1421970 -0.1849628 ) 160 N tau( 160) = ( 0.1612535 -0.1418486 0.1843234 ) 161 N tau( 161) = ( 0.2038414 0.0686784 -0.1844866 ) 162 N tau( 162) = ( 0.0426239 0.2109533 0.1849761 ) 163 N tau( 163) = ( 0.5424730 0.4995266 1.1632298 ) 164 N tau( 164) = ( 0.0420895 0.7879553 2.1415109 ) 165 N tau( 165) = ( 0.2963457 0.2199225 1.1633129 ) 166 N tau( 166) = ( -0.2036958 0.5086190 2.1414244 ) 167 N tau( 167) = ( 0.6612813 0.1468285 1.1629098 ) 168 N tau( 168) = ( 0.1614543 0.4351237 2.1419468 ) 169 N tau( 169) = ( 0.4578334 0.0780550 0.7939835 ) 170 N tau( 170) = ( -0.0425485 0.3664911 1.7722779 ) 171 N tau( 171) = ( 0.7036597 0.3573779 0.7940406 ) 172 N tau( 172) = ( 0.2036279 0.6460584 1.7721767 ) 173 N tau( 173) = ( 0.3385631 0.4308730 0.7936776 ) 174 N tau( 174) = ( -0.1612491 0.7191530 1.7726812 ) 175 C tau( 175) = ( -0.4002629 -0.0981706 -0.4252505 ) 176 C tau( 176) = ( -0.1151009 -0.3957092 0.4251847 ) 177 C tau( 177) = ( -0.2851628 0.2974846 0.4251885 ) 178 C tau( 178) = ( -0.1150220 0.1817690 2.3821823 ) 179 C tau( 179) = ( -0.4001488 0.4791803 1.5319006 ) 180 C tau( 180) = ( 0.2850650 -0.2974665 -0.4251787 ) 181 C tau( 181) = ( 0.3848887 -0.1070147 1.4037568 ) 182 C tau( 182) = ( 0.7850858 -0.0088207 0.5533122 ) 183 C tau( 183) = ( 0.1150085 0.3955846 -0.4251313 ) 184 C tau( 184) = ( 0.4000925 0.0981467 0.4251812 ) 185 C tau( 185) = ( 0.2148872 0.5861070 1.4036778 ) 186 C tau( 186) = ( 0.4002128 0.6755207 2.3823031 ) 187 C tau( 187) = ( 0.2850864 0.2799065 1.5318719 ) 188 C tau( 188) = ( 0.0997859 0.1904489 0.5533748 ) 189 C tau( 189) = ( -0.2851301 0.8748483 2.3822231 ) 190 C tau( 190) = ( 0.1150971 0.9730469 1.5318196 ) 191 C tau( 191) = ( 0.9001282 0.3868461 1.4036604 ) 192 C tau( 192) = ( 0.6150463 0.6842842 0.5533215 ) 193 N tau( 193) = ( 0.0421421 -0.1531862 -0.1104187 ) 194 N tau( 194) = ( -0.1116973 -0.1128283 0.1109731 ) 195 N tau( 195) = ( -0.1536804 0.0408482 -0.1110124 ) 196 N tau( 196) = ( 0.1536056 -0.0403618 0.1104207 ) 197 N tau( 197) = ( 0.1122319 0.1126458 -0.1103941 ) 198 N tau( 198) = ( -0.0411641 0.1534574 0.1109298 ) 199 N tau( 199) = ( 0.4585980 0.4420968 1.0892173 ) 200 N tau( 200) = ( -0.0420041 0.7306300 2.0676835 ) 201 N tau( 201) = ( 0.3880529 0.1759124 1.0894271 ) 202 N tau( 202) = ( -0.1120600 0.4645688 2.0674132 ) 203 N tau( 203) = ( 0.6536368 0.2483049 1.0890273 ) 204 N tau( 204) = ( 0.1536518 0.5364375 2.0679306 ) 205 N tau( 205) = ( 0.5418969 0.1354219 0.8678238 ) 206 N tau( 206) = ( 0.0413020 0.4239484 1.8463019 ) 207 N tau( 207) = ( 0.6119990 0.4014023 0.8680314 ) 208 N tau( 208) = ( 0.1118898 0.6900602 1.8460200 ) 209 N tau( 209) = ( 0.3463730 0.3295075 0.8676385 ) 210 N tau( 210) = ( -0.1536181 0.6176377 1.8465222 ) 211 N tau( 211) = ( 0.1270245 -0.3097358 -0.1980337 ) 212 N tau( 212) = ( -0.2048463 -0.2647774 0.1982616 ) 213 N tau( 213) = ( -0.3318173 0.0451577 -0.1983579 ) 214 N tau( 214) = ( -0.2048132 0.3126018 2.1551241 ) 215 N tau( 215) = ( 0.3316216 -0.0449075 0.1980789 ) 216 N tau( 216) = ( 0.6269214 -0.0211115 0.7803311 ) 217 N tau( 217) = ( 0.2048500 0.2647000 -0.1981110 ) 218 N tau( 218) = ( -0.1266850 0.3097748 0.1983338 ) 219 N tau( 219) = ( 0.3732254 0.5984371 1.1767296 ) 220 N tau( 220) = ( 0.2950991 0.0238954 1.1768018 ) 221 N tau( 221) = ( 0.8316732 0.2437297 1.1766211 ) 222 N tau( 222) = ( 0.3317510 0.5322245 2.1553623 ) 223 N tau( 223) = ( 0.1267280 0.2676257 1.7588144 ) 224 N tau( 224) = ( 0.2048900 0.8420873 1.7587287 ) 225 N tau( 225) = ( 0.1682466 0.3338075 0.7802466 ) 226 N tau( 226) = ( -0.3316600 0.6222841 1.7589491 ) 227 N tau( 227) = ( -0.1269651 0.8871747 2.1551988 ) 228 N tau( 228) = ( 0.7047732 0.5533964 0.7803837 ) 229 Fe2 tau( 229) = ( 0.0008571 0.0000772 0.0002120 ) 230 Fe2 tau( 230) = ( 0.5004309 0.2889163 0.9785514 ) 231 Fe2 tau( 231) = ( -0.0005755 0.5769931 1.9568588 ) 232 H tau( 232) = ( -0.5742825 -0.0070835 -0.3883383 ) 233 H tau( 233) = ( -0.2810628 -0.5007779 0.3882866 ) 234 H tau( 234) = ( -0.2933278 0.4937068 0.3881229 ) 235 H tau( 235) = ( -0.2809777 0.0766901 2.3453044 ) 236 H tau( 236) = ( -0.5740925 0.5704220 1.5687962 ) 237 H tau( 237) = ( 0.2929865 -0.4937364 -0.3883487 ) 238 H tau( 238) = ( 0.2189675 -0.2121302 1.3668248 ) 239 H tau( 239) = ( 0.7930905 -0.2050861 0.5901789 ) 240 H tau( 240) = ( 0.2809156 0.5007165 -0.3882025 ) 241 H tau( 241) = ( 0.5740533 0.0069538 0.3882366 ) 242 H tau( 242) = ( 0.2067901 0.7823498 1.3667178 ) 243 H tau( 243) = ( 0.5742299 0.5844472 2.3453420 ) 244 H tau( 244) = ( 0.2931948 0.0836743 1.5688889 ) 245 H tau( 245) = ( -0.0742383 0.2815288 0.5902912 ) 246 H tau( 246) = ( -0.2931093 1.0711207 2.3454037 ) 247 H tau( 247) = ( 0.2810122 1.0781655 1.5687656 ) 248 H tau( 248) = ( 1.0740856 0.2956148 1.3667936 ) 249 H tau( 249) = ( 0.7809895 0.7893514 0.5902802 ) 250 H tau( 250) = ( 0.1436655 -0.4383290 -0.4186037 ) 251 H tau( 251) = ( -0.3078189 -0.3438047 0.4187182 ) 252 H tau( 252) = ( -0.4517822 0.0946556 -0.4187787 ) 253 H tau( 253) = ( -0.3077413 0.2336790 2.3756383 ) 254 H tau( 254) = ( -0.4514885 0.6720535 1.5384363 ) 255 H tau( 255) = ( 0.4514706 -0.0947121 0.4185663 ) 256 H tau( 256) = ( 0.1921578 -0.0551557 1.3972261 ) 257 H tau( 257) = ( 0.6437594 -0.1497518 0.5598305 ) 258 H tau( 258) = ( 0.3077514 0.3437477 -0.4185901 ) 259 H tau( 259) = ( -0.1439693 0.4385486 0.4186723 ) 260 H tau( 260) = ( 0.3561416 0.7271169 1.3971561 ) 261 H tau( 261) = ( 0.4517351 0.4826987 2.3757669 ) 262 H tau( 262) = ( 0.1438423 0.1388910 1.5384318 ) 263 H tau( 263) = ( 0.0482510 0.3832714 0.5598224 ) 264 H tau( 264) = ( -0.1437857 1.0157642 2.3757495 ) 265 H tau( 265) = ( 0.3078351 0.9212054 1.5383069 ) 266 H tau( 266) = ( 0.9514848 0.1939785 1.3971447 ) 267 H tau( 267) = ( 0.8077661 0.6323701 0.5599121 ) 268 H tau( 268) = ( -0.4179304 -0.1091807 -0.5240871 ) 269 H tau( 269) = ( -0.1144160 -0.4164760 0.5240289 ) 270 H tau( 270) = ( -0.3035328 0.3073373 0.5240190 ) 271 H tau( 271) = ( -0.1143653 0.1610536 2.4810375 ) 272 H tau( 272) = ( -0.4177833 0.4682467 1.4330500 ) 273 H tau( 273) = ( 0.3033088 -0.3072546 -0.5240396 ) 274 H tau( 274) = ( 0.3855538 -0.1277904 1.5025998 ) 275 H tau( 275) = ( 0.8033739 -0.0186054 0.4544599 ) 276 H tau( 276) = ( 0.1143497 0.4163358 -0.5239789 ) 277 H tau( 277) = ( 0.4177110 0.1090256 0.5240410 ) 278 H tau( 278) = ( 0.1965681 0.5959174 1.5025214 ) 279 H tau( 279) = ( 0.4178777 0.6864859 2.4811456 ) 280 H tau( 280) = ( 0.3033913 0.2700729 1.4330279 ) 281 H tau( 281) = ( 0.0821423 0.1794535 0.4545336 ) 282 H tau( 282) = ( -0.3034436 0.8846205 2.4810725 ) 283 H tau( 283) = ( 0.1144179 0.9938433 1.4329809 ) 284 H tau( 284) = ( 0.9177586 0.3977980 1.5025096 ) 285 H tau( 285) = ( 0.6144204 0.7050214 0.4544697 ) 286 H tau( 286) = ( -0.4226072 -0.1851655 -0.3789876 ) 287 H tau( 287) = ( -0.0509682 -0.4586113 0.3789488 ) 288 H tau( 288) = ( -0.3716690 0.2732952 0.3789390 ) 289 H tau( 289) = ( -0.4226051 0.3921822 1.5781001 ) 290 H tau( 290) = ( 0.3716638 -0.2734490 -0.3790132 ) 291 H tau( 291) = ( 0.4490496 -0.1698983 1.3575337 ) 292 H tau( 292) = ( 0.0508512 0.4584842 -0.3789258 ) 293 H tau( 293) = ( 0.4225433 0.1851749 0.3790351 ) 294 H tau( 294) = ( 0.1283470 0.5619837 1.3574568 ) 295 H tau( 295) = ( -0.3716845 0.8507882 2.3359968 ) 296 H tau( 296) = ( -0.0508884 0.1188311 2.3359965 ) 297 H tau( 297) = ( 0.4225619 0.7625358 2.3360810 ) 298 H tau( 298) = ( 0.8716489 0.0152517 0.5995165 ) 299 H tau( 299) = ( 0.3716324 0.3040417 1.5780750 ) 300 H tau( 300) = ( 0.5509028 0.7472178 0.5994994 ) 301 H tau( 301) = ( 0.0774232 0.1034514 0.5996219 ) 302 H tau( 302) = ( 0.0509390 1.0359164 1.5780654 ) 303 H tau( 303) = ( 0.9225691 0.4738411 1.3574471 ) 304 H tau( 304) = ( -0.3011438 -0.0820202 -0.4136103 ) 305 H tau( 305) = ( -0.0794742 -0.3018191 0.4135109 ) 306 H tau( 306) = ( -0.2216024 0.2197255 0.4135966 ) 307 H tau( 307) = ( -0.3010186 0.4952195 1.5435953 ) 308 H tau( 308) = ( 0.2216362 -0.2196218 -0.4134383 ) 309 H tau( 309) = ( 0.4204953 -0.0131148 1.3921003 ) 310 H tau( 310) = ( 0.0793933 0.3016919 -0.4134513 ) 311 H tau( 311) = ( 0.3009666 0.0821012 0.4134611 ) 312 H tau( 312) = ( 0.2784023 0.5083213 1.3920161 ) 313 H tau( 313) = ( -0.2216524 0.7970375 2.3705226 ) 314 H tau( 314) = ( -0.0793760 0.2756458 2.3704646 ) 315 H tau( 315) = ( 0.3010942 0.6593790 2.3706508 ) 316 H tau( 316) = ( 0.7216044 0.0689865 0.5650187 ) 317 H tau( 317) = ( 0.2215703 0.3576925 1.5435259 ) 318 H tau( 318) = ( 0.5793896 0.5904080 0.5650105 ) 319 H tau( 319) = ( 0.1989037 0.2065890 0.5650367 ) 320 H tau( 320) = ( 0.0794973 0.8791428 1.5434611 ) 321 H tau( 321) = ( 0.8010019 0.3707849 1.3919652 ) -------------------------------------------- DFT-D3 Dispersion Correction (3-body terms): -------------------------------------------- Reference C6 values for interpolation: atom Coordination number C6 H 0.912 6.05 H 0.000 15.18 B 0.000 214.36 B 0.971 150.74 B 1.944 106.23 B 2.913 62.89 B 4.586 56.06 C 0.000 98.23 C 0.987 86.49 C 1.998 58.72 C 2.999 51.56 C 3.984 36.41 N 0.000 50.54 N 0.994 44.25 N 2.014 39.35 N 2.990 31.16 F 0.000 19.38 F 0.998 14.27 Fe1 0.000 982.67 Fe1 1.648 409.99 Fe1 9.138 219.01 Fe2 0.000 982.67 Fe2 1.648 409.99 Fe2 9.138 219.01 Values used: atom Coordination number R0_AB[au] C6 C8 C 3.366 2.750 47.10 1362.19 C 3.367 2.750 47.09 1361.85 C 3.367 2.750 47.08 1361.76 C 3.367 2.750 47.08 1361.55 C 3.367 2.750 47.07 1361.46 C 3.368 2.750 47.06 1361.15 C 3.367 2.750 47.08 1361.64 C 3.367 2.750 47.08 1361.75 C 3.367 2.750 47.09 1361.89 C 3.367 2.750 47.07 1361.40 C 3.367 2.750 47.07 1361.45 C 3.366 2.750 47.09 1362.03 C 3.367 2.750 47.08 1361.70 C 3.367 2.750 47.08 1361.57 C 3.367 2.750 47.07 1361.46 C 3.367 2.750 47.09 1361.92 C 3.367 2.750 47.09 1361.90 C 3.367 2.750 47.07 1361.30 C 4.089 2.750 36.53 1056.57 C 4.089 2.750 36.53 1056.57 C 4.089 2.750 36.53 1056.57 C 4.089 2.750 36.53 1056.57 C 4.089 2.750 36.53 1056.57 C 4.089 2.750 36.53 1056.57 C 4.089 2.750 36.53 1056.57 C 4.089 2.750 36.53 1056.57 C 4.089 2.750 36.53 1056.57 C 4.089 2.750 36.53 1056.57 C 4.089 2.750 36.53 1056.57 C 4.089 2.750 36.53 1056.57 C 4.089 2.750 36.53 1056.57 C 4.089 2.750 36.53 1056.57 C 4.089 2.750 36.53 1056.57 C 4.089 2.750 36.53 1056.57 C 4.089 2.750 36.53 1056.57 C 4.089 2.750 36.53 1056.57 B 3.990 3.039 56.32 2244.02 B 3.990 3.039 56.32 2244.02 B 3.990 3.039 56.32 2244.02 B 3.990 3.039 56.32 2244.02 B 3.990 3.039 56.32 2244.02 B 3.990 3.039 56.32 2244.02 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.006 2.062 6.18 74.66 H 1.006 2.062 6.18 74.66 H 1.006 2.062 6.18 74.66 H 1.006 2.062 6.18 74.66 H 1.006 2.062 6.18 74.66 H 1.006 2.062 6.18 74.66 H 1.006 2.062 6.18 74.66 H 1.006 2.062 6.18 74.66 H 1.006 2.062 6.18 74.66 H 1.006 2.062 6.18 74.66 H 1.006 2.062 6.18 74.66 H 1.006 2.062 6.18 74.66 H 1.006 2.062 6.18 74.66 H 1.006 2.062 6.18 74.66 H 1.006 2.062 6.18 74.66 H 1.006 2.062 6.18 74.66 H 1.006 2.062 6.18 74.66 H 1.006 2.062 6.18 74.66 C 4.031 2.750 36.60 1058.55 C 4.031 2.750 36.60 1058.55 C 4.031 2.750 36.60 1058.55 C 4.031 2.750 36.60 1058.55 C 4.031 2.750 36.60 1058.55 C 4.031 2.750 36.60 1058.55 C 4.031 2.750 36.60 1058.55 C 4.031 2.750 36.60 1058.55 C 4.031 2.750 36.60 1058.55 C 4.031 2.750 36.60 1058.55 C 4.031 2.750 36.60 1058.55 C 4.031 2.750 36.60 1058.55 C 4.031 2.750 36.60 1058.55 C 4.031 2.750 36.60 1058.55 C 4.031 2.750 36.60 1058.55 C 4.031 2.750 36.60 1058.55 C 4.031 2.750 36.60 1058.55 C 4.031 2.750 36.60 1058.55 H 1.005 2.062 6.18 74.66 H 1.005 2.062 6.18 74.66 H 1.005 2.062 6.18 74.66 H 1.005 2.062 6.18 74.66 H 1.005 2.062 6.18 74.66 H 1.005 2.062 6.18 74.66 H 1.005 2.062 6.18 74.66 H 1.005 2.062 6.18 74.66 H 1.005 2.062 6.18 74.66 H 1.005 2.062 6.18 74.66 H 1.005 2.062 6.18 74.66 H 1.005 2.062 6.18 74.66 H 1.005 2.062 6.18 74.66 H 1.005 2.062 6.18 74.66 H 1.005 2.062 6.18 74.66 H 1.005 2.062 6.18 74.66 H 1.005 2.062 6.18 74.66 H 1.005 2.062 6.18 74.66 N 2.294 2.478 37.94 837.06 N 2.294 2.478 37.94 837.05 N 2.294 2.478 37.94 837.02 N 2.294 2.478 37.94 837.05 N 2.294 2.478 37.94 837.07 N 2.294 2.478 37.94 837.05 N 2.294 2.478 37.94 837.05 N 2.294 2.478 37.94 837.04 N 2.294 2.478 37.94 837.05 N 2.294 2.478 37.94 837.04 N 2.294 2.478 37.94 837.06 N 2.294 2.478 37.94 837.02 N 2.294 2.478 37.94 837.04 N 2.294 2.478 37.94 837.03 N 2.294 2.478 37.94 837.04 N 2.294 2.478 37.94 837.06 N 2.294 2.478 37.94 837.04 N 2.294 2.478 37.94 837.05 F 1.049 2.173 14.32 245.10 F 1.049 2.173 14.32 245.10 F 1.049 2.173 14.32 245.10 F 1.049 2.173 14.32 245.10 F 1.049 2.173 14.32 245.10 F 1.049 2.173 14.32 245.10 F 1.052 2.173 14.32 245.08 F 1.052 2.173 14.32 245.08 F 1.052 2.173 14.32 245.08 F 1.052 2.173 14.32 245.08 F 1.052 2.173 14.32 245.08 F 1.052 2.173 14.32 245.08 F 1.052 2.173 14.32 245.08 F 1.052 2.173 14.32 245.08 F 1.052 2.173 14.32 245.08 F 1.052 2.173 14.32 245.08 F 1.052 2.173 14.32 245.08 F 1.052 2.173 14.32 245.08 F 1.052 2.173 14.32 245.08 F 1.052 2.173 14.32 245.08 F 1.052 2.173 14.32 245.08 F 1.052 2.173 14.32 245.08 F 1.052 2.173 14.32 245.08 F 1.052 2.173 14.32 245.08 N 2.331 2.478 37.56 828.70 N 2.331 2.478 37.57 828.78 N 2.331 2.478 37.57 828.86 N 2.332 2.478 37.56 828.56 N 2.331 2.478 37.56 828.63 N 2.331 2.478 37.57 828.72 N 2.331 2.478 37.56 828.69 N 2.331 2.478 37.57 828.75 N 2.331 2.478 37.57 828.78 N 2.331 2.478 37.56 828.63 N 2.331 2.478 37.56 828.65 N 2.331 2.478 37.57 828.80 N 2.331 2.478 37.57 828.73 N 2.331 2.478 37.56 828.66 N 2.331 2.478 37.56 828.64 N 2.331 2.478 37.57 828.79 N 2.331 2.478 37.57 828.77 N 2.332 2.478 37.56 828.62 C 4.021 2.750 36.61 1058.97 C 4.021 2.750 36.61 1058.96 C 4.021 2.750 36.61 1058.97 C 4.021 2.750 36.61 1058.97 C 4.021 2.750 36.61 1058.97 C 4.021 2.750 36.61 1058.97 C 4.021 2.750 36.61 1058.97 C 4.021 2.750 36.61 1058.97 C 4.021 2.750 36.61 1058.97 C 4.021 2.750 36.61 1058.97 C 4.021 2.750 36.61 1058.97 C 4.021 2.750 36.61 1058.97 C 4.021 2.750 36.61 1058.97 C 4.021 2.750 36.61 1058.96 C 4.021 2.750 36.61 1058.97 C 4.021 2.750 36.61 1058.97 C 4.021 2.750 36.61 1058.97 C 4.021 2.750 36.61 1058.97 N 3.104 2.478 31.23 689.01 N 3.096 2.478 31.24 689.11 N 3.089 2.478 31.24 689.20 N 3.113 2.478 31.23 688.91 N 3.108 2.478 31.23 688.97 N 3.100 2.478 31.23 689.06 N 3.103 2.478 31.23 689.02 N 3.099 2.478 31.24 689.07 N 3.096 2.478 31.24 689.11 N 3.108 2.478 31.23 688.96 N 3.107 2.478 31.23 688.98 N 3.094 2.478 31.24 689.14 N 3.101 2.478 31.23 689.05 N 3.105 2.478 31.23 689.00 N 3.108 2.478 31.23 688.97 N 3.095 2.478 31.24 689.12 N 3.096 2.478 31.24 689.11 N 3.110 2.478 31.23 688.95 N 3.307 2.478 31.18 687.80 N 3.308 2.478 31.18 687.80 N 3.308 2.478 31.18 687.80 N 3.307 2.478 31.18 687.80 N 3.307 2.478 31.18 687.80 N 3.308 2.478 31.18 687.80 N 3.307 2.478 31.18 687.80 N 3.308 2.478 31.18 687.80 N 3.308 2.478 31.18 687.80 N 3.308 2.478 31.18 687.80 N 3.307 2.478 31.18 687.80 N 3.308 2.478 31.18 687.80 N 3.308 2.478 31.18 687.80 N 3.308 2.478 31.18 687.80 N 3.308 2.478 31.18 687.80 N 3.307 2.478 31.18 687.80 N 3.308 2.478 31.18 687.80 N 3.307 2.478 31.18 687.80 Fe2 5.361 3.252 381.81 35717.69 Fe2 5.361 3.252 381.86 35722.08 Fe2 5.360 3.252 382.41 35773.78 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.004 2.062 6.18 74.67 H 1.003 2.062 6.18 74.68 H 1.003 2.062 6.18 74.68 H 1.003 2.062 6.18 74.68 H 1.003 2.062 6.18 74.68 H 1.003 2.062 6.18 74.68 H 1.003 2.062 6.18 74.68 H 1.003 2.062 6.18 74.68 H 1.003 2.062 6.18 74.68 H 1.003 2.062 6.18 74.68 H 1.003 2.062 6.18 74.68 H 1.003 2.062 6.18 74.68 H 1.003 2.062 6.18 74.68 H 1.003 2.062 6.18 74.68 H 1.003 2.062 6.18 74.68 H 1.003 2.062 6.18 74.68 H 1.003 2.062 6.18 74.68 H 1.003 2.062 6.18 74.68 H 1.003 2.062 6.18 74.68 H 0.999 2.062 6.18 74.73 H 0.999 2.062 6.18 74.73 H 0.999 2.062 6.18 74.73 H 0.999 2.062 6.18 74.73 H 0.999 2.062 6.18 74.73 H 0.999 2.062 6.18 74.73 H 0.999 2.062 6.18 74.73 H 0.999 2.062 6.18 74.73 H 0.999 2.062 6.18 74.73 H 0.999 2.062 6.18 74.73 H 0.999 2.062 6.18 74.73 H 0.999 2.062 6.18 74.73 H 0.999 2.062 6.18 74.73 H 0.999 2.062 6.18 74.73 H 0.999 2.062 6.18 74.73 H 0.999 2.062 6.18 74.73 H 0.999 2.062 6.18 74.73 H 0.999 2.062 6.18 74.73 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 H 1.000 2.062 6.18 74.72 Molecular C6 ( Ry / a.u.^6 ) = 2003881.81 number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 874289 G-vectors FFT dimensions: ( 120, 120, 324) Smooth grid: 309060 G-vectors FFT dimensions: ( 80, 80, 240) Estimated max dynamical RAM per process > 11.19 GB Generating pointlists ... new r_m : 0.4125 (alat units) 8.4814 (a.u.) for type 1 new r_m : 0.0795 (alat units) 1.6339 (a.u.) for type 2 new r_m : 0.0412 (alat units) 0.8473 (a.u.) for type 3 new r_m : 0.0493 (alat units) 1.0146 (a.u.) for type 4 new r_m : 0.0412 (alat units) 0.8473 (a.u.) for type 5 new r_m : 0.0539 (alat units) 1.1080 (a.u.) for type 6 new r_m : 0.0539 (alat units) 1.1080 (a.u.) for type 7 Initial potential from superposition of free atoms starting charge 1024.4932, renormalised to 1026.0000 STARTING HUBBARD OCCUPATIONS: =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 229 ------------------------ Tr[ns(229)] (up, down, total) = 3.25000 3.25000 6.50000 Atomic magnetic moment for atom 229 = 0.00000 SPIN 1 eigenvalues: 0.650 0.650 0.650 0.650 0.650 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.650 0.000 0.000 0.000 0.000 0.000 0.650 0.000 0.000 0.000 0.000 0.000 0.650 0.000 0.000 0.000 0.000 0.000 0.650 0.000 0.000 0.000 0.000 0.000 0.650 SPIN 2 eigenvalues: 0.650 0.650 0.650 0.650 0.650 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.650 0.000 0.000 0.000 0.000 0.000 0.650 0.000 0.000 0.000 0.000 0.000 0.650 0.000 0.000 0.000 0.000 0.000 0.650 0.000 0.000 0.000 0.000 0.000 0.650 ------------------------ ATOM 230 ------------------------ Tr[ns(230)] (up, down, total) = 3.25000 3.25000 6.50000 Atomic magnetic moment for atom 230 = 0.00000 SPIN 1 eigenvalues: 0.650 0.650 0.650 0.650 0.650 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.650 0.000 0.000 0.000 0.000 0.000 0.650 0.000 0.000 0.000 0.000 0.000 0.650 0.000 0.000 0.000 0.000 0.000 0.650 0.000 0.000 0.000 0.000 0.000 0.650 SPIN 2 eigenvalues: 0.650 0.650 0.650 0.650 0.650 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.650 0.000 0.000 0.000 0.000 0.000 0.650 0.000 0.000 0.000 0.000 0.000 0.650 0.000 0.000 0.000 0.000 0.000 0.650 0.000 0.000 0.000 0.000 0.000 0.650 ------------------------ ATOM 231 ------------------------ Tr[ns(231)] (up, down, total) = 3.25000 3.25000 6.50000 Atomic magnetic moment for atom 231 = 0.00000 SPIN 1 eigenvalues: 0.650 0.650 0.650 0.650 0.650 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.650 0.000 0.000 0.000 0.000 0.000 0.650 0.000 0.000 0.000 0.000 0.000 0.650 0.000 0.000 0.000 0.000 0.000 0.650 0.000 0.000 0.000 0.000 0.000 0.650 SPIN 2 eigenvalues: 0.650 0.650 0.650 0.650 0.650 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.650 0.000 0.000 0.000 0.000 0.000 0.650 0.000 0.000 0.000 0.000 0.000 0.650 0.000 0.000 0.000 0.000 0.000 0.650 0.000 0.000 0.000 0.000 0.000 0.650 Number of occupied Hubbard levels = 19.5000 Atomic wfc used for Hubbard projectors are NOT orthogonalized Starting wfcs are 879 randomized atomic wfcs total cpu time spent up to now is 1209.6 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 229 ------------------------ Tr[ns(229)] (up, down, total) = 3.54640 3.54636 7.09276 Atomic magnetic moment for atom 229 = 0.00004 SPIN 1 eigenvalues: 0.318 0.318 0.958 0.977 0.977 eigenvectors (columns): -0.000 -0.000 -1.000 -0.001 0.003 0.630 0.518 0.001 0.206 0.541 -0.518 0.629 0.001 -0.541 0.207 -0.577 0.045 0.000 0.738 0.347 0.045 0.578 -0.003 0.347 -0.737 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.000 0.000 0.539 0.000 0.224 -0.216 0.000 0.000 0.539 -0.216 -0.224 0.000 0.224 -0.216 0.756 0.000 0.000 -0.216 -0.224 0.000 0.755 SPIN 2 eigenvalues: 0.318 0.318 0.958 0.976 0.977 eigenvectors (columns): -0.000 0.000 1.000 -0.001 -0.001 -0.814 -0.048 -0.001 -0.244 -0.525 -0.048 0.814 -0.000 0.526 -0.244 0.393 0.426 -0.001 -0.759 -0.295 -0.425 0.393 0.000 -0.295 0.760 occupation matrix ns (before diag.): 0.958 -0.000 -0.000 -0.000 -0.000 -0.000 0.539 -0.000 0.224 -0.216 -0.000 -0.000 0.539 -0.216 -0.224 -0.000 0.224 -0.216 0.755 -0.000 -0.000 -0.216 -0.224 -0.000 0.756 ------------------------ ATOM 230 ------------------------ Tr[ns(230)] (up, down, total) = 3.54645 3.54629 7.09274 Atomic magnetic moment for atom 230 = 0.00016 SPIN 1 eigenvalues: 0.317 0.318 0.958 0.977 0.977 eigenvectors (columns): 0.000 -0.000 1.000 0.001 -0.000 -0.741 0.339 0.001 -0.442 0.375 -0.339 -0.741 0.000 -0.375 -0.441 0.212 -0.539 0.000 -0.081 0.811 -0.539 -0.212 -0.001 0.811 0.082 occupation matrix ns (before diag.): 0.958 0.000 -0.000 -0.000 0.000 0.000 0.539 -0.000 0.224 -0.216 -0.000 -0.000 0.539 -0.216 -0.224 -0.000 0.224 -0.216 0.755 0.000 0.000 -0.216 -0.224 0.000 0.755 SPIN 2 eigenvalues: 0.318 0.318 0.958 0.977 0.977 eigenvectors (columns): 0.000 -0.000 1.000 -0.001 -0.002 0.803 -0.138 -0.000 0.505 -0.284 0.139 0.803 -0.001 -0.284 -0.505 -0.343 0.467 0.001 0.789 0.205 0.467 0.343 0.001 -0.205 0.789 occupation matrix ns (before diag.): 0.958 -0.000 0.000 0.000 -0.000 -0.000 0.539 -0.000 0.224 -0.216 0.000 -0.000 0.539 -0.216 -0.224 0.000 0.224 -0.216 0.755 0.000 -0.000 -0.216 -0.224 0.000 0.756 ------------------------ ATOM 231 ------------------------ Tr[ns(231)] (up, down, total) = 3.54611 3.54613 7.09224 Atomic magnetic moment for atom 231 = -0.00002 SPIN 1 eigenvalues: 0.318 0.318 0.958 0.976 0.977 eigenvectors (columns): 0.001 0.000 1.000 -0.001 -0.002 -0.777 -0.244 0.001 -0.283 0.506 0.244 -0.778 -0.001 -0.506 -0.283 0.519 -0.258 0.002 0.206 0.788 -0.258 -0.519 0.001 0.788 -0.206 occupation matrix ns (before diag.): 0.958 0.000 0.000 -0.000 0.000 0.000 0.539 -0.000 0.224 -0.216 0.000 -0.000 0.539 -0.216 -0.224 -0.000 0.224 -0.216 0.755 0.000 0.000 -0.216 -0.224 0.000 0.755 SPIN 2 eigenvalues: 0.318 0.318 0.958 0.976 0.977 eigenvectors (columns): -0.000 -0.000 -1.000 -0.003 0.004 0.293 -0.760 -0.002 0.558 -0.156 -0.761 -0.293 -0.002 -0.156 -0.557 -0.525 0.245 -0.000 0.718 0.386 -0.244 -0.525 0.004 -0.386 0.718 occupation matrix ns (before diag.): 0.958 -0.000 -0.000 -0.000 0.000 -0.000 0.539 -0.000 0.224 -0.216 -0.000 -0.000 0.539 -0.216 -0.224 -0.000 0.224 -0.216 0.755 0.000 0.000 -0.216 -0.224 0.000 0.756 Number of occupied Hubbard levels = 21.2777 total cpu time spent up to now is 2833.9 secs total energy = -4392.98681087 Ry estimated scf accuracy < 28.15099296 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.19 Bohr mag/cell iteration # 2 ecut= 35.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 2.74E-03, avg # of iterations = 2.0 total cpu time spent up to now is 3987.9 secs total energy = -4390.80138975 Ry estimated scf accuracy < 9.15719514 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.14 Bohr mag/cell iteration # 3 ecut= 35.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 8.93E-04, avg # of iterations = 4.0 total cpu time spent up to now is 5479.0 secs total energy = -4392.15494847 Ry estimated scf accuracy < 1.89685632 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.17 Bohr mag/cell iteration # 4 ecut= 35.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 5.0 total cpu time spent up to now is 7155.0 secs total energy = -4392.48875357 Ry estimated scf accuracy < 0.74887150 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.11 Bohr mag/cell iteration # 5 ecut= 35.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 7.30E-05, avg # of iterations = 2.0 total cpu time spent up to now is 8295.0 secs total energy = -4392.30376741 Ry estimated scf accuracy < 0.40598723 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.08 Bohr mag/cell iteration # 6 ecut= 35.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 3.96E-05, avg # of iterations = 6.0 total cpu time spent up to now is 10061.4 secs total energy = -4392.43655990 Ry estimated scf accuracy < 0.12396039 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.09 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 2.0 total cpu time spent up to now is 11233.1 secs total energy = -4392.41209612 Ry estimated scf accuracy < 0.04915493 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell iteration # 8 ecut= 35.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 4.79E-06, avg # of iterations = 6.5 total cpu time spent up to now is 13245.0 secs total energy = -4392.45287544 Ry estimated scf accuracy < 0.11408921 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 9 ecut= 35.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 4.79E-06, avg # of iterations = 2.0 total cpu time spent up to now is 14356.6 secs total energy = -4392.41939571 Ry estimated scf accuracy < 0.08730537 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 10 ecut= 35.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 4.79E-06, avg # of iterations = 5.0 total cpu time spent up to now is 15916.4 secs total energy = -4392.43918960 Ry estimated scf accuracy < 0.00230447 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 11 ecut= 35.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 4.0 total cpu time spent up to now is 17675.5 secs total energy = -4392.43923815 Ry estimated scf accuracy < 0.00334176 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 12 ecut= 35.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 2.0 total cpu time spent up to now is 18863.9 secs total energy = -4392.43895301 Ry estimated scf accuracy < 0.00103729 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 13 ecut= 35.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 6.5 total cpu time spent up to now is 20703.8 secs total energy = -4392.43941368 Ry estimated scf accuracy < 0.00058952 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 14 ecut= 35.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 5.75E-08, avg # of iterations = 2.0 total cpu time spent up to now is 21870.6 secs total energy = -4392.43935741 Ry estimated scf accuracy < 0.00025394 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 15 ecut= 35.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 6.0 total cpu time spent up to now is 23387.2 secs total energy = -4392.43942990 Ry estimated scf accuracy < 0.00001917 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 16 ecut= 35.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.87E-09, avg # of iterations = 6.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.041) charge= 0.8513 magn= -0.0000 atom 2 (R=0.041) charge= 0.8513 magn= 0.0000 atom 3 (R=0.041) charge= 0.8512 magn= 0.0000 atom 4 (R=0.041) charge= 0.8509 magn= -0.0000 atom 5 (R=0.041) charge= 0.8511 magn= 0.0000 atom 6 (R=0.041) charge= 0.8511 magn= -0.0000 atom 7 (R=0.041) charge= 0.8512 magn= 0.0000 atom 8 (R=0.041) charge= 0.8511 magn= 0.0000 atom 9 (R=0.041) charge= 0.8513 magn= 0.0000 atom 10 (R=0.041) charge= 0.8511 magn= 0.0000 atom 11 (R=0.041) charge= 0.8511 magn= 0.0000 atom 12 (R=0.041) charge= 0.8512 magn= 0.0000 atom 13 (R=0.041) charge= 0.8511 magn= 0.0000 atom 14 (R=0.041) charge= 0.8512 magn= 0.0000 atom 15 (R=0.041) charge= 0.8511 magn= 0.0000 atom 16 (R=0.041) charge= 0.8514 magn= 0.0000 atom 17 (R=0.041) charge= 0.8512 magn= 0.0000 atom 18 (R=0.041) charge= 0.8511 magn= 0.0000 atom 19 (R=0.041) charge= 0.8313 magn= 0.0000 atom 20 (R=0.041) charge= 0.8313 magn= 0.0000 atom 21 (R=0.041) charge= 0.8313 magn= -0.0000 atom 22 (R=0.041) charge= 0.8313 magn= 0.0000 atom 23 (R=0.041) charge= 0.8313 magn= 0.0000 atom 24 (R=0.041) charge= 0.8313 magn= 0.0000 atom 25 (R=0.041) charge= 0.8313 magn= 0.0000 atom 26 (R=0.041) charge= 0.8313 magn= 0.0000 atom 27 (R=0.041) charge= 0.8313 magn= -0.0000 atom 28 (R=0.041) charge= 0.8313 magn= 0.0000 atom 29 (R=0.041) charge= 0.8313 magn= 0.0000 atom 30 (R=0.041) charge= 0.8313 magn= 0.0000 atom 31 (R=0.041) charge= 0.8313 magn= 0.0000 atom 32 (R=0.041) charge= 0.8313 magn= 0.0000 atom 33 (R=0.041) charge= 0.8313 magn= -0.0000 atom 34 (R=0.041) charge= 0.8313 magn= 0.0000 atom 35 (R=0.041) charge= 0.8313 magn= -0.0000 atom 36 (R=0.041) charge= 0.8313 magn= 0.0000 atom 37 (R=0.054) charge= 0.7559 magn= 0.0000 atom 38 (R=0.054) charge= 0.7559 magn= 0.0000 atom 39 (R=0.054) charge= 0.7559 magn= 0.0000 atom 40 (R=0.054) charge= 0.7559 magn= 0.0000 atom 41 (R=0.054) charge= 0.7559 magn= -0.0000 atom 42 (R=0.054) charge= 0.7559 magn= 0.0000 atom 43 (R=0.041) charge= 0.4889 magn= -0.0000 atom 44 (R=0.041) charge= 0.4889 magn= 0.0000 atom 45 (R=0.041) charge= 0.4889 magn= 0.0000 atom 46 (R=0.041) charge= 0.4889 magn= -0.0000 atom 47 (R=0.041) charge= 0.4888 magn= -0.0000 atom 48 (R=0.041) charge= 0.4888 magn= 0.0000 atom 49 (R=0.041) charge= 0.4889 magn= -0.0000 atom 50 (R=0.041) charge= 0.4889 magn= -0.0000 atom 51 (R=0.041) charge= 0.4889 magn= 0.0000 atom 52 (R=0.041) charge= 0.4889 magn= -0.0000 atom 53 (R=0.041) charge= 0.4889 magn= -0.0000 atom 54 (R=0.041) charge= 0.4889 magn= -0.0000 atom 55 (R=0.041) charge= 0.4889 magn= -0.0000 atom 56 (R=0.041) charge= 0.4889 magn= -0.0000 atom 57 (R=0.041) charge= 0.4889 magn= -0.0000 atom 58 (R=0.041) charge= 0.4889 magn= -0.0000 atom 59 (R=0.041) charge= 0.4888 magn= 0.0000 atom 60 (R=0.041) charge= 0.4889 magn= -0.0000 atom 61 (R=0.041) charge= 0.4753 magn= 0.0000 atom 62 (R=0.041) charge= 0.4752 magn= -0.0000 atom 63 (R=0.041) charge= 0.4753 magn= -0.0000 atom 64 (R=0.041) charge= 0.4750 magn= -0.0000 atom 65 (R=0.041) charge= 0.4749 magn= -0.0000 atom 66 (R=0.041) charge= 0.4752 magn= -0.0000 atom 67 (R=0.041) charge= 0.4750 magn= -0.0000 atom 68 (R=0.041) charge= 0.4749 magn= 0.0000 atom 69 (R=0.041) charge= 0.4752 magn= -0.0000 atom 70 (R=0.041) charge= 0.4750 magn= -0.0000 atom 71 (R=0.041) charge= 0.4749 magn= -0.0000 atom 72 (R=0.041) charge= 0.4752 magn= -0.0000 atom 73 (R=0.041) charge= 0.4751 magn= -0.0000 atom 74 (R=0.041) charge= 0.4752 magn= -0.0000 atom 75 (R=0.041) charge= 0.4750 magn= -0.0000 atom 76 (R=0.041) charge= 0.4752 magn= -0.0000 atom 77 (R=0.041) charge= 0.4752 magn= -0.0000 atom 78 (R=0.041) charge= 0.4750 magn= -0.0000 atom 79 (R=0.041) charge= 0.8364 magn= -0.0000 atom 80 (R=0.041) charge= 0.8365 magn= -0.0000 atom 81 (R=0.041) charge= 0.8365 magn= 0.0000 atom 82 (R=0.041) charge= 0.8365 magn= 0.0000 atom 83 (R=0.041) charge= 0.8364 magn= -0.0000 atom 84 (R=0.041) charge= 0.8364 magn= 0.0000 atom 85 (R=0.041) charge= 0.8365 magn= 0.0000 atom 86 (R=0.041) charge= 0.8364 magn= 0.0000 atom 87 (R=0.041) charge= 0.8365 magn= 0.0000 atom 88 (R=0.041) charge= 0.8366 magn= -0.0000 atom 89 (R=0.041) charge= 0.8365 magn= -0.0000 atom 90 (R=0.041) charge= 0.8365 magn= -0.0000 atom 91 (R=0.041) charge= 0.8365 magn= -0.0000 atom 92 (R=0.041) charge= 0.8365 magn= -0.0000 atom 93 (R=0.041) charge= 0.8365 magn= 0.0000 atom 94 (R=0.041) charge= 0.8365 magn= -0.0000 atom 95 (R=0.041) charge= 0.8364 magn= -0.0000 atom 96 (R=0.041) charge= 0.8365 magn= -0.0000 atom 97 (R=0.041) charge= 0.4908 magn= 0.0000 atom 98 (R=0.041) charge= 0.4907 magn= 0.0000 atom 99 (R=0.041) charge= 0.4908 magn= -0.0000 atom 100 (R=0.041) charge= 0.4908 magn= -0.0000 atom 101 (R=0.041) charge= 0.4908 magn= -0.0000 atom 102 (R=0.041) charge= 0.4907 magn= 0.0000 atom 103 (R=0.041) charge= 0.4908 magn= -0.0000 atom 104 (R=0.041) charge= 0.4907 magn= 0.0000 atom 105 (R=0.041) charge= 0.4908 magn= 0.0000 atom 106 (R=0.041) charge= 0.4908 magn= -0.0000 atom 107 (R=0.041) charge= 0.4908 magn= -0.0000 atom 108 (R=0.041) charge= 0.4908 magn= -0.0000 atom 109 (R=0.041) charge= 0.4908 magn= -0.0000 atom 110 (R=0.041) charge= 0.4908 magn= -0.0000 atom 111 (R=0.041) charge= 0.4907 magn= 0.0000 atom 112 (R=0.041) charge= 0.4908 magn= -0.0000 atom 113 (R=0.041) charge= 0.4907 magn= -0.0000 atom 114 (R=0.041) charge= 0.4908 magn= 0.0000 atom 115 (R=0.049) charge= 2.2306 magn= -0.0000 atom 116 (R=0.049) charge= 2.2308 magn= -0.0000 atom 117 (R=0.049) charge= 2.2310 magn= -0.0000 atom 118 (R=0.049) charge= 2.2308 magn= -0.0000 atom 119 (R=0.049) charge= 2.2306 magn= -0.0000 atom 120 (R=0.049) charge= 2.2307 magn= 0.0000 atom 121 (R=0.049) charge= 2.2309 magn= -0.0000 atom 122 (R=0.049) charge= 2.2309 magn= -0.0000 atom 123 (R=0.049) charge= 2.2309 magn= -0.0000 atom 124 (R=0.049) charge= 2.2309 magn= 0.0000 atom 125 (R=0.049) charge= 2.2307 magn= 0.0000 atom 126 (R=0.049) charge= 2.2310 magn= -0.0000 atom 127 (R=0.049) charge= 2.2309 magn= 0.0000 atom 128 (R=0.049) charge= 2.2308 magn= -0.0000 atom 129 (R=0.049) charge= 2.2310 magn= 0.0000 atom 130 (R=0.049) charge= 2.2307 magn= 0.0000 atom 131 (R=0.049) charge= 2.2308 magn= -0.0000 atom 132 (R=0.049) charge= 2.2307 magn= 0.0000 atom 133 (R=0.054) charge= 4.9768 magn= 0.0000 atom 134 (R=0.054) charge= 4.9768 magn= 0.0000 atom 135 (R=0.054) charge= 4.9768 magn= 0.0000 atom 136 (R=0.054) charge= 4.9768 magn= 0.0000 atom 137 (R=0.054) charge= 4.9767 magn= 0.0000 atom 138 (R=0.054) charge= 4.9768 magn= 0.0000 atom 139 (R=0.054) charge= 4.9767 magn= 0.0000 atom 140 (R=0.054) charge= 4.9768 magn= -0.0000 atom 141 (R=0.054) charge= 4.9768 magn= -0.0000 atom 142 (R=0.054) charge= 4.9768 magn= -0.0000 atom 143 (R=0.054) charge= 4.9766 magn= -0.0000 atom 144 (R=0.054) charge= 4.9767 magn= -0.0000 atom 145 (R=0.054) charge= 4.9768 magn= -0.0000 atom 146 (R=0.054) charge= 4.9767 magn= -0.0000 atom 147 (R=0.054) charge= 4.9767 magn= -0.0000 atom 148 (R=0.054) charge= 4.9768 magn= 0.0000 atom 149 (R=0.054) charge= 4.9768 magn= -0.0000 atom 150 (R=0.054) charge= 4.9767 magn= -0.0000 atom 151 (R=0.054) charge= 4.9766 magn= -0.0000 atom 152 (R=0.054) charge= 4.9767 magn= -0.0000 atom 153 (R=0.054) charge= 4.9768 magn= -0.0000 atom 154 (R=0.054) charge= 4.9769 magn= -0.0000 atom 155 (R=0.054) charge= 4.9768 magn= -0.0000 atom 156 (R=0.054) charge= 4.9766 magn= -0.0000 atom 157 (R=0.049) charge= 2.2249 magn= 0.0000 atom 158 (R=0.049) charge= 2.2245 magn= 0.0000 atom 159 (R=0.049) charge= 2.2243 magn= 0.0000 atom 160 (R=0.049) charge= 2.2248 magn= 0.0000 atom 161 (R=0.049) charge= 2.2247 magn= 0.0000 atom 162 (R=0.049) charge= 2.2244 magn= 0.0000 atom 163 (R=0.049) charge= 2.2245 magn= 0.0000 atom 164 (R=0.049) charge= 2.2247 magn= 0.0000 atom 165 (R=0.049) charge= 2.2244 magn= -0.0000 atom 166 (R=0.049) charge= 2.2248 magn= 0.0000 atom 167 (R=0.049) charge= 2.2248 magn= 0.0000 atom 168 (R=0.049) charge= 2.2244 magn= 0.0000 atom 169 (R=0.049) charge= 2.2246 magn= 0.0000 atom 170 (R=0.049) charge= 2.2245 magn= 0.0000 atom 171 (R=0.049) charge= 2.2247 magn= 0.0000 atom 172 (R=0.049) charge= 2.2244 magn= 0.0000 atom 173 (R=0.049) charge= 2.2244 magn= 0.0000 atom 174 (R=0.049) charge= 2.2248 magn= 0.0000 atom 175 (R=0.041) charge= 0.8427 magn= -0.0000 atom 176 (R=0.041) charge= 0.8428 magn= 0.0000 atom 177 (R=0.041) charge= 0.8428 magn= 0.0000 atom 178 (R=0.041) charge= 0.8428 magn= -0.0000 atom 179 (R=0.041) charge= 0.8427 magn= -0.0000 atom 180 (R=0.041) charge= 0.8427 magn= -0.0000 atom 181 (R=0.041) charge= 0.8427 magn= -0.0000 atom 182 (R=0.041) charge= 0.8427 magn= -0.0000 atom 183 (R=0.041) charge= 0.8428 magn= -0.0000 atom 184 (R=0.041) charge= 0.8427 magn= -0.0000 atom 185 (R=0.041) charge= 0.8428 magn= -0.0000 atom 186 (R=0.041) charge= 0.8427 magn= 0.0000 atom 187 (R=0.041) charge= 0.8427 magn= 0.0000 atom 188 (R=0.041) charge= 0.8428 magn= -0.0000 atom 189 (R=0.041) charge= 0.8428 magn= 0.0000 atom 190 (R=0.041) charge= 0.8427 magn= -0.0000 atom 191 (R=0.041) charge= 0.8427 magn= -0.0000 atom 192 (R=0.041) charge= 0.8427 magn= 0.0000 atom 193 (R=0.049) charge= 2.2508 magn= 0.0000 atom 194 (R=0.049) charge= 2.2504 magn= 0.0000 atom 195 (R=0.049) charge= 2.2501 magn= 0.0000 atom 196 (R=0.049) charge= 2.2510 magn= 0.0000 atom 197 (R=0.049) charge= 2.2508 magn= 0.0000 atom 198 (R=0.049) charge= 2.2506 magn= 0.0000 atom 199 (R=0.049) charge= 2.2507 magn= -0.0000 atom 200 (R=0.049) charge= 2.2506 magn= -0.0000 atom 201 (R=0.049) charge= 2.2504 magn= -0.0000 atom 202 (R=0.049) charge= 2.2509 magn= -0.0000 atom 203 (R=0.049) charge= 2.2508 magn= -0.0000 atom 204 (R=0.049) charge= 2.2504 magn= -0.0000 atom 205 (R=0.049) charge= 2.2506 magn= -0.0000 atom 206 (R=0.049) charge= 2.2507 magn= -0.0000 atom 207 (R=0.049) charge= 2.2509 magn= -0.0000 atom 208 (R=0.049) charge= 2.2504 magn= -0.0000 atom 209 (R=0.049) charge= 2.2504 magn= -0.0000 atom 210 (R=0.049) charge= 2.2509 magn= -0.0000 atom 211 (R=0.049) charge= 2.2915 magn= -0.0000 atom 212 (R=0.049) charge= 2.2915 magn= -0.0000 atom 213 (R=0.049) charge= 2.2915 magn= -0.0000 atom 214 (R=0.049) charge= 2.2917 magn= -0.0000 atom 215 (R=0.049) charge= 2.2917 magn= -0.0000 atom 216 (R=0.049) charge= 2.2915 magn= -0.0000 atom 217 (R=0.049) charge= 2.2917 magn= -0.0000 atom 218 (R=0.049) charge= 2.2918 magn= -0.0000 atom 219 (R=0.049) charge= 2.2917 magn= -0.0000 atom 220 (R=0.049) charge= 2.2915 magn= -0.0000 atom 221 (R=0.049) charge= 2.2916 magn= -0.0000 atom 222 (R=0.049) charge= 2.2916 magn= -0.0000 atom 223 (R=0.049) charge= 2.2918 magn= -0.0000 atom 224 (R=0.049) charge= 2.2916 magn= -0.0000 atom 225 (R=0.049) charge= 2.2916 magn= -0.0000 atom 226 (R=0.049) charge= 2.2916 magn= -0.0000 atom 227 (R=0.049) charge= 2.2914 magn= -0.0000 atom 228 (R=0.049) charge= 2.2917 magn= -0.0000 atom 229 (R=0.079) charge= 13.4672 magn= -0.0000 atom 230 (R=0.079) charge= 13.4672 magn= 0.0000 atom 231 (R=0.079) charge= 13.4671 magn= -0.0000 atom 232 (R=0.041) charge= 0.4911 magn= 0.0000 atom 233 (R=0.041) charge= 0.4911 magn= 0.0000 atom 234 (R=0.041) charge= 0.4911 magn= 0.0000 atom 235 (R=0.041) charge= 0.4911 magn= -0.0000 atom 236 (R=0.041) charge= 0.4911 magn= 0.0000 atom 237 (R=0.041) charge= 0.4911 magn= -0.0000 atom 238 (R=0.041) charge= 0.4911 magn= -0.0000 atom 239 (R=0.041) charge= 0.4911 magn= -0.0000 atom 240 (R=0.041) charge= 0.4911 magn= -0.0000 atom 241 (R=0.041) charge= 0.4911 magn= -0.0000 atom 242 (R=0.041) charge= 0.4911 magn= 0.0000 atom 243 (R=0.041) charge= 0.4911 magn= 0.0000 atom 244 (R=0.041) charge= 0.4911 magn= 0.0000 atom 245 (R=0.041) charge= 0.4911 magn= 0.0000 atom 246 (R=0.041) charge= 0.4911 magn= 0.0000 atom 247 (R=0.041) charge= 0.4911 magn= 0.0000 atom 248 (R=0.041) charge= 0.4911 magn= -0.0000 atom 249 (R=0.041) charge= 0.4911 magn= 0.0000 atom 250 (R=0.041) charge= 0.4928 magn= -0.0000 atom 251 (R=0.041) charge= 0.4928 magn= 0.0000 atom 252 (R=0.041) charge= 0.4928 magn= -0.0000 atom 253 (R=0.041) charge= 0.4928 magn= -0.0000 atom 254 (R=0.041) charge= 0.4928 magn= 0.0000 atom 255 (R=0.041) charge= 0.4928 magn= 0.0000 atom 256 (R=0.041) charge= 0.4928 magn= -0.0000 atom 257 (R=0.041) charge= 0.4928 magn= -0.0000 atom 258 (R=0.041) charge= 0.4928 magn= -0.0000 atom 259 (R=0.041) charge= 0.4928 magn= 0.0000 atom 260 (R=0.041) charge= 0.4928 magn= 0.0000 atom 261 (R=0.041) charge= 0.4928 magn= 0.0000 atom 262 (R=0.041) charge= 0.4928 magn= 0.0000 atom 263 (R=0.041) charge= 0.4928 magn= 0.0000 atom 264 (R=0.041) charge= 0.4928 magn= -0.0000 atom 265 (R=0.041) charge= 0.4928 magn= 0.0000 atom 266 (R=0.041) charge= 0.4928 magn= 0.0000 atom 267 (R=0.041) charge= 0.4928 magn= 0.0000 atom 268 (R=0.041) charge= 0.4892 magn= 0.0000 atom 269 (R=0.041) charge= 0.4893 magn= 0.0000 atom 270 (R=0.041) charge= 0.4893 magn= -0.0000 atom 271 (R=0.041) charge= 0.4893 magn= 0.0000 atom 272 (R=0.041) charge= 0.4893 magn= 0.0000 atom 273 (R=0.041) charge= 0.4893 magn= -0.0000 atom 274 (R=0.041) charge= 0.4893 magn= 0.0000 atom 275 (R=0.041) charge= 0.4893 magn= 0.0000 atom 276 (R=0.041) charge= 0.4893 magn= 0.0000 atom 277 (R=0.041) charge= 0.4893 magn= 0.0000 atom 278 (R=0.041) charge= 0.4893 magn= 0.0000 atom 279 (R=0.041) charge= 0.4893 magn= -0.0000 atom 280 (R=0.041) charge= 0.4893 magn= -0.0000 atom 281 (R=0.041) charge= 0.4893 magn= 0.0000 atom 282 (R=0.041) charge= 0.4893 magn= 0.0000 atom 283 (R=0.041) charge= 0.4893 magn= 0.0000 atom 284 (R=0.041) charge= 0.4893 magn= 0.0000 atom 285 (R=0.041) charge= 0.4893 magn= -0.0000 atom 286 (R=0.041) charge= 0.4896 magn= 0.0000 atom 287 (R=0.041) charge= 0.4896 magn= -0.0000 atom 288 (R=0.041) charge= 0.4896 magn= -0.0000 atom 289 (R=0.041) charge= 0.4896 magn= 0.0000 atom 290 (R=0.041) charge= 0.4896 magn= -0.0000 atom 291 (R=0.041) charge= 0.4896 magn= 0.0000 atom 292 (R=0.041) charge= 0.4896 magn= 0.0000 atom 293 (R=0.041) charge= 0.4895 magn= -0.0000 atom 294 (R=0.041) charge= 0.4896 magn= 0.0000 atom 295 (R=0.041) charge= 0.4896 magn= -0.0000 atom 296 (R=0.041) charge= 0.4896 magn= 0.0000 atom 297 (R=0.041) charge= 0.4895 magn= 0.0000 atom 298 (R=0.041) charge= 0.4896 magn= 0.0000 atom 299 (R=0.041) charge= 0.4896 magn= 0.0000 atom 300 (R=0.041) charge= 0.4895 magn= 0.0000 atom 301 (R=0.041) charge= 0.4896 magn= 0.0000 atom 302 (R=0.041) charge= 0.4896 magn= 0.0000 atom 303 (R=0.041) charge= 0.4896 magn= 0.0000 atom 304 (R=0.041) charge= 0.4921 magn= 0.0000 atom 305 (R=0.041) charge= 0.4922 magn= -0.0000 atom 306 (R=0.041) charge= 0.4922 magn= -0.0000 atom 307 (R=0.041) charge= 0.4922 magn= -0.0000 atom 308 (R=0.041) charge= 0.4922 magn= 0.0000 atom 309 (R=0.041) charge= 0.4922 magn= 0.0000 atom 310 (R=0.041) charge= 0.4922 magn= 0.0000 atom 311 (R=0.041) charge= 0.4922 magn= 0.0000 atom 312 (R=0.041) charge= 0.4922 magn= 0.0000 atom 313 (R=0.041) charge= 0.4922 magn= -0.0000 atom 314 (R=0.041) charge= 0.4922 magn= 0.0000 atom 315 (R=0.041) charge= 0.4922 magn= -0.0000 atom 316 (R=0.041) charge= 0.4922 magn= 0.0000 atom 317 (R=0.041) charge= 0.4922 magn= 0.0000 atom 318 (R=0.041) charge= 0.4922 magn= 0.0000 atom 319 (R=0.041) charge= 0.4922 magn= 0.0000 atom 320 (R=0.041) charge= 0.4922 magn= 0.0000 atom 321 (R=0.041) charge= 0.4922 magn= 0.0000 total cpu time spent up to now is 24810.0 secs End of self-consistent calculation =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 229 ------------------------ Tr[ns(229)] (up, down, total) = 3.60651 3.60652 7.21302 Atomic magnetic moment for atom 229 = -0.00001 SPIN 1 eigenvalues: 0.334 0.334 0.972 0.984 0.984 eigenvectors (columns): -0.000 -0.000 1.000 -0.001 0.001 0.804 0.137 0.001 0.406 -0.413 -0.138 0.804 0.000 -0.412 -0.406 -0.476 0.329 0.000 0.816 -0.016 0.329 0.476 -0.000 0.016 0.815 occupation matrix ns (before diag.): 0.972 0.000 0.000 -0.000 0.000 0.000 0.551 0.000 0.219 -0.214 0.000 0.000 0.551 -0.214 -0.219 -0.000 0.219 -0.214 0.766 0.000 0.000 -0.214 -0.219 0.000 0.766 SPIN 2 eigenvalues: 0.334 0.334 0.972 0.984 0.984 eigenvectors (columns): 0.000 -0.000 -1.000 0.001 0.001 -0.808 -0.113 -0.000 -0.399 -0.419 0.113 -0.808 0.000 0.419 -0.399 0.466 -0.343 -0.000 -0.815 -0.030 -0.343 -0.466 0.001 -0.029 0.815 occupation matrix ns (before diag.): 0.972 -0.000 -0.000 -0.000 -0.000 -0.000 0.551 -0.000 0.220 -0.214 -0.000 -0.000 0.551 -0.214 -0.219 -0.000 0.220 -0.214 0.766 -0.000 -0.000 -0.214 -0.219 -0.000 0.766 ------------------------ ATOM 230 ------------------------ Tr[ns(230)] (up, down, total) = 3.60647 3.60644 7.21291 Atomic magnetic moment for atom 230 = 0.00004 SPIN 1 eigenvalues: 0.334 0.334 0.972 0.984 0.984 eigenvectors (columns): 0.000 0.000 -1.000 -0.000 0.000 -0.813 -0.057 -0.000 0.379 -0.437 -0.057 0.814 -0.000 -0.437 -0.379 0.384 0.433 0.000 0.813 -0.067 -0.433 0.384 0.000 0.067 0.813 occupation matrix ns (before diag.): 0.972 0.000 -0.000 -0.000 0.000 0.000 0.551 0.000 0.219 -0.214 -0.000 0.000 0.551 -0.214 -0.219 -0.000 0.219 -0.214 0.766 0.000 0.000 -0.214 -0.219 0.000 0.766 SPIN 2 eigenvalues: 0.334 0.334 0.972 0.984 0.984 eigenvectors (columns): -0.000 -0.000 -1.000 0.000 0.000 -0.815 -0.018 0.000 0.319 -0.483 -0.018 0.815 -0.000 -0.483 -0.318 0.405 0.414 -0.000 0.797 -0.174 -0.413 0.405 0.000 0.174 0.797 occupation matrix ns (before diag.): 0.972 -0.000 0.000 0.000 -0.000 -0.000 0.551 -0.000 0.220 -0.214 0.000 -0.000 0.551 -0.214 -0.219 0.000 0.220 -0.214 0.766 0.000 -0.000 -0.214 -0.219 0.000 0.766 ------------------------ ATOM 231 ------------------------ Tr[ns(231)] (up, down, total) = 3.60643 3.60644 7.21287 Atomic magnetic moment for atom 231 = -0.00001 SPIN 1 eigenvalues: 0.334 0.334 0.972 0.984 0.984 eigenvectors (columns): -0.000 -0.000 -1.000 -0.000 0.000 0.796 0.177 -0.000 0.431 -0.386 -0.177 0.796 -0.000 -0.386 -0.431 -0.492 0.305 -0.000 0.815 0.035 0.305 0.492 0.000 -0.035 0.815 occupation matrix ns (before diag.): 0.972 0.000 0.000 -0.000 0.000 0.000 0.551 0.000 0.220 -0.214 0.000 0.000 0.551 -0.214 -0.220 -0.000 0.220 -0.214 0.766 -0.000 0.000 -0.214 -0.220 -0.000 0.766 SPIN 2 eigenvalues: 0.334 0.334 0.972 0.984 0.984 eigenvectors (columns): -0.000 -0.000 1.000 -0.000 0.000 -0.815 0.022 0.000 0.327 -0.477 -0.022 -0.815 -0.000 -0.477 -0.327 0.403 -0.415 0.000 0.800 -0.159 -0.415 -0.403 -0.000 0.159 0.800 occupation matrix ns (before diag.): 0.972 -0.000 -0.000 0.000 -0.000 -0.000 0.551 -0.000 0.219 -0.214 -0.000 -0.000 0.551 -0.214 -0.219 0.000 0.219 -0.214 0.766 0.000 -0.000 -0.214 -0.219 0.000 0.766 Number of occupied Hubbard levels = 21.6388 ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 38604 PWs) bands (ev): -84.7661 -84.7651 -84.7650 -50.8277 -50.8275 -50.8268 -50.8267 -50.8266 -50.8265 -50.8223 -50.8213 -50.8211 -23.9078 -23.9074 -23.9073 -23.9065 -23.9059 -23.9059 -23.0586 -23.0585 -23.0583 -23.0365 -23.0364 -23.0364 -23.0364 -23.0361 -23.0358 -23.0358 -23.0357 -23.0353 -23.0243 -23.0241 -23.0240 -23.0238 -23.0235 -23.0229 -22.5403 -22.5403 -22.5402 -22.5402 -22.5399 -22.5398 -22.5394 -22.5393 -22.5391 -22.5390 -22.5387 -22.5385 -22.4740 -22.4739 -22.4737 -22.4737 -22.4733 -22.4732 -18.3400 -18.3396 -18.3395 -18.2734 -18.2731 -18.2729 -18.2632 -18.2632 -18.2629 -18.2629 -18.2627 -18.2626 -18.2394 -18.2394 -18.2390 -18.2389 -18.2388 -18.2386 -16.7296 -16.7295 -16.7291 -16.6728 -16.6727 -16.6726 -16.6725 -16.6722 -16.6719 -16.6272 -16.6269 -16.6267 -16.6260 -16.6256 -16.6254 -16.6167 -16.6160 -16.6151 -13.9280 -13.9275 -13.9261 -13.8781 -13.8776 -13.8774 -13.8772 -13.8747 -13.8743 -13.8590 -13.8589 -13.8573 -13.8560 -13.8560 -13.8554 -13.8550 -13.8546 -13.8542 -11.9650 -11.9644 -11.9496 -11.9011 -11.9010 -11.8959 -11.8955 -11.8951 -11.8948 -11.8808 -11.8806 -11.8803 -11.8800 -11.8732 -11.8732 -11.8517 -11.8372 -11.8365 -11.0646 -11.0618 -11.0616 -10.9698 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-1.3861 -1.3860 -1.3855 0.2012 0.2013 0.2020 0.2021 0.2023 0.2023 0.3470 0.3480 0.3483 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 38604 PWs) bands (ev): -84.7660 -84.7651 -84.7651 -50.8277 -50.8276 -50.8267 -50.8267 -50.8266 -50.8265 -50.8221 -50.8213 -50.8213 -23.9079 -23.9074 -23.9073 -23.9065 -23.9059 -23.9059 -23.0586 -23.0585 -23.0583 -23.0365 -23.0364 -23.0364 -23.0364 -23.0361 -23.0358 -23.0358 -23.0357 -23.0353 -23.0243 -23.0242 -23.0240 -23.0238 -23.0235 -23.0229 -22.5404 -22.5403 -22.5403 -22.5402 -22.5399 -22.5399 -22.5394 -22.5394 -22.5391 -22.5390 -22.5387 -22.5386 -22.4739 -22.4738 -22.4737 -22.4737 -22.4733 -22.4731 -18.3401 -18.3397 -18.3395 -18.2735 -18.2731 -18.2729 -18.2632 -18.2632 -18.2630 -18.2629 -18.2627 -18.2625 -18.2395 -18.2394 -18.2390 -18.2389 -18.2388 -18.2386 -16.7296 -16.7295 -16.7291 -16.6728 -16.6727 -16.6726 -16.6725 -16.6722 -16.6719 -16.6272 -16.6270 -16.6267 -16.6260 -16.6256 -16.6254 -16.6167 -16.6160 -16.6151 -13.9280 -13.9275 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-1.9759 -1.9234 -1.9232 -1.9104 -1.9097 -1.9091 -1.9085 -1.9071 -1.9056 -1.9031 -1.8045 -1.7402 -1.7402 -1.6895 -1.6889 -1.6887 -1.6882 -1.6757 -1.6748 -1.6742 -1.6732 -1.6691 -1.6689 -1.6456 -1.6450 -1.6449 -1.6442 -1.6300 -1.6210 -1.6063 -1.6056 -1.4659 -1.4504 -1.4500 -1.4173 -1.4171 -1.4170 -1.4166 -1.4165 -1.4163 -1.3942 -1.3940 -1.3864 -1.3861 -1.3860 -1.3855 0.2013 0.2013 0.2020 0.2021 0.2022 0.2023 0.3472 0.3480 0.3483 highest occupied level (ev): 0.3483 ! total energy = -4392.43944230 Ry estimated scf accuracy < 0.00000061 Ry The total energy is the sum of the following terms: one-electron contribution = -5049.99145907 Ry hartree contribution = 2863.45338069 Ry xc contribution = -1039.51412894 Ry ewald contribution = -1165.35190025 Ry DFT-D3 Dispersion = -1.32986973 Ry Hubbard energy = 0.29453500 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell convergence has been achieved in 16 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 3 force = -0.00004999 0.00001609 -0.00003587 atom 2 type 3 force = -0.00003426 -0.00007111 0.00004183 atom 3 type 3 force = -0.00001174 0.00006308 0.00003361 atom 4 type 3 force = 0.00002129 -0.00004827 -0.00003322 atom 5 type 3 force = 0.00004241 0.00003057 -0.00001833 atom 6 type 3 force = 0.00008018 0.00000655 0.00002535 atom 7 type 3 force = 0.00000370 0.00004400 0.00003129 atom 8 type 3 force = -0.00006562 0.00004391 0.00001665 atom 9 type 3 force = -0.00003862 -0.00000991 0.00003111 atom 10 type 3 force = -0.00001319 -0.00005454 0.00000556 atom 11 type 3 force = 0.00003108 -0.00002832 0.00002266 atom 12 type 3 force = 0.00007280 -0.00000597 0.00003664 atom 13 type 3 force = 0.00001191 -0.00004001 -0.00001998 atom 14 type 3 force = 0.00003386 -0.00006575 -0.00002435 atom 15 type 3 force = 0.00004581 0.00000871 -0.00003077 atom 16 type 3 force = 0.00003944 0.00008404 -0.00003771 atom 17 type 3 force = -0.00003750 0.00001858 -0.00003198 atom 18 type 3 force = -0.00008465 -0.00004433 -0.00000300 atom 19 type 3 force = -0.00000736 -0.00000329 -0.00000165 atom 20 type 3 force = -0.00002061 -0.00000113 0.00000224 atom 21 type 3 force = -0.00000364 0.00001010 -0.00000450 atom 22 type 3 force = -0.00000705 0.00000960 0.00000184 atom 23 type 3 force = -0.00000227 0.00000979 0.00000017 atom 24 type 3 force = 0.00000712 -0.00000819 0.00000483 atom 25 type 3 force = -0.00000949 0.00000937 0.00000562 atom 26 type 3 force = -0.00000816 -0.00000251 -0.00000074 atom 27 type 3 force = -0.00000091 -0.00000377 -0.00000110 atom 28 type 3 force = 0.00000365 0.00000851 0.00000405 atom 29 type 3 force = 0.00000950 0.00000508 0.00000375 atom 30 type 3 force = -0.00000094 -0.00001170 0.00000674 atom 31 type 3 force = -0.00000879 -0.00000700 -0.00000637 atom 32 type 3 force = -0.00000452 0.00001057 -0.00000458 atom 33 type 3 force = 0.00001067 0.00000363 -0.00000239 atom 34 type 3 force = 0.00001154 -0.00000263 -0.00000352 atom 35 type 3 force = -0.00000344 -0.00001203 -0.00000030 atom 36 type 3 force = 0.00000654 -0.00000457 -0.00000261 atom 37 type 6 force = 0.00000226 -0.00000090 -0.00001328 atom 38 type 6 force = 0.00000743 -0.00000264 0.00001630 atom 39 type 6 force = 0.00000478 0.00000104 -0.00001036 atom 40 type 6 force = 0.00000676 0.00000105 0.00001265 atom 41 type 6 force = -0.00000694 -0.00000001 0.00001083 atom 42 type 6 force = -0.00000913 0.00000118 -0.00000476 atom 43 type 5 force = -0.00000249 -0.00000754 0.00001044 atom 44 type 5 force = -0.00001111 -0.00001151 -0.00000850 atom 45 type 5 force = 0.00000106 0.00000389 0.00000191 atom 46 type 5 force = -0.00000006 0.00000266 -0.00001085 atom 47 type 5 force = -0.00000589 0.00000186 0.00000754 atom 48 type 5 force = 0.00000725 0.00000030 -0.00000944 atom 49 type 5 force = -0.00000337 0.00001094 -0.00000092 atom 50 type 5 force = -0.00000359 -0.00000673 0.00000946 atom 51 type 5 force = -0.00000595 -0.00001190 0.00000726 atom 52 type 5 force = 0.00000272 -0.00000491 -0.00000608 atom 53 type 5 force = 0.00000164 -0.00000137 -0.00000450 atom 54 type 5 force = -0.00000409 -0.00000104 -0.00000726 atom 55 type 5 force = -0.00000450 0.00000694 0.00000910 atom 56 type 5 force = 0.00000854 0.00000662 0.00000020 atom 57 type 5 force = -0.00000159 0.00000691 -0.00000841 atom 58 type 5 force = 0.00000474 0.00000115 0.00000567 atom 59 type 5 force = 0.00001300 0.00000034 -0.00001336 atom 60 type 5 force = 0.00000390 0.00001097 0.00001218 atom 61 type 5 force = -0.00000178 0.00001000 -0.00000582 atom 62 type 5 force = -0.00000980 -0.00000181 0.00000122 atom 63 type 5 force = 0.00001572 -0.00000370 -0.00001548 atom 64 type 5 force = -0.00002197 0.00000181 -0.00000973 atom 65 type 5 force = 0.00002355 -0.00001211 -0.00001166 atom 66 type 5 force = 0.00000054 -0.00001790 -0.00000921 atom 67 type 5 force = -0.00000160 0.00000440 0.00000072 atom 68 type 5 force = 0.00001407 0.00000230 -0.00000047 atom 69 type 5 force = -0.00000546 -0.00000074 0.00000053 atom 70 type 5 force = -0.00000640 0.00000970 0.00001549 atom 71 type 5 force = -0.00000447 -0.00000818 0.00000026 atom 72 type 5 force = -0.00001582 -0.00001301 -0.00000375 atom 73 type 5 force = 0.00000773 -0.00001050 0.00000544 atom 74 type 5 force = -0.00001295 0.00000091 0.00001439 atom 75 type 5 force = -0.00000471 0.00001062 0.00000266 atom 76 type 5 force = -0.00000616 -0.00000293 0.00000595 atom 77 type 5 force = 0.00000628 -0.00000627 -0.00000091 atom 78 type 5 force = 0.00001261 0.00000885 -0.00000070 atom 79 type 3 force = -0.00000629 -0.00001203 0.00000260 atom 80 type 3 force = -0.00001398 0.00000278 0.00000131 atom 81 type 3 force = -0.00001163 0.00000535 -0.00000143 atom 82 type 3 force = -0.00001104 0.00000285 -0.00000322 atom 83 type 3 force = -0.00000288 0.00001143 0.00000194 atom 84 type 3 force = 0.00000147 -0.00001494 0.00000203 atom 85 type 3 force = -0.00001174 0.00000150 0.00000095 atom 86 type 3 force = -0.00001031 -0.00000988 0.00000048 atom 87 type 3 force = 0.00000707 -0.00000005 0.00000231 atom 88 type 3 force = 0.00000666 0.00000678 0.00000250 atom 89 type 3 force = 0.00000322 0.00000921 -0.00000234 atom 90 type 3 force = 0.00000650 -0.00000702 0.00000071 atom 91 type 3 force = -0.00000506 -0.00000795 -0.00000036 atom 92 type 3 force = -0.00000899 0.00000666 -0.00000082 atom 93 type 3 force = 0.00000781 0.00000796 -0.00000375 atom 94 type 3 force = 0.00000983 -0.00000062 -0.00000168 atom 95 type 3 force = 0.00000286 -0.00001247 -0.00000473 atom 96 type 3 force = 0.00001065 -0.00000198 0.00000348 atom 97 type 5 force = -0.00000199 0.00000185 -0.00000043 atom 98 type 5 force = -0.00000673 0.00000356 0.00000715 atom 99 type 5 force = -0.00000780 0.00000556 0.00000539 atom 100 type 5 force = -0.00000106 -0.00000261 0.00000414 atom 101 type 5 force = -0.00000824 0.00000088 -0.00000307 atom 102 type 5 force = -0.00000553 -0.00000353 0.00000221 atom 103 type 5 force = -0.00000813 -0.00000782 0.00000650 atom 104 type 5 force = -0.00000667 -0.00000260 -0.00000947 atom 105 type 5 force = 0.00000246 0.00001056 0.00000473 atom 106 type 5 force = 0.00001101 -0.00000108 0.00000825 atom 107 type 5 force = -0.00000508 0.00000721 -0.00000406 atom 108 type 5 force = 0.00000698 0.00000155 0.00000224 atom 109 type 5 force = 0.00000807 -0.00000475 -0.00000169 atom 110 type 5 force = -0.00001562 0.00000104 -0.00000041 atom 111 type 5 force = 0.00000121 0.00000703 0.00000114 atom 112 type 5 force = 0.00000578 0.00000959 -0.00000041 atom 113 type 5 force = -0.00000615 -0.00000500 0.00000182 atom 114 type 5 force = -0.00000039 -0.00000370 0.00000086 atom 115 type 4 force = 0.00002506 -0.00000667 0.00000940 atom 116 type 4 force = -0.00000827 -0.00003634 -0.00001523 atom 117 type 4 force = -0.00003813 -0.00000830 -0.00000440 atom 118 type 4 force = -0.00002238 -0.00005809 0.00000789 atom 119 type 4 force = 0.00004027 0.00002100 -0.00001716 atom 120 type 4 force = 0.00002918 -0.00001623 0.00002024 atom 121 type 4 force = 0.00000269 0.00004058 0.00000588 atom 122 type 4 force = -0.00003152 0.00003316 -0.00001262 atom 123 type 4 force = -0.00003705 0.00002306 -0.00000247 atom 124 type 4 force = -0.00000059 -0.00003911 -0.00001819 atom 125 type 4 force = 0.00003096 0.00000982 -0.00001585 atom 126 type 4 force = 0.00006667 -0.00000623 0.00002378 atom 127 type 4 force = 0.00003911 -0.00006523 -0.00001407 atom 128 type 4 force = 0.00003827 0.00005442 -0.00001796 atom 129 type 4 force = -0.00003644 -0.00001846 0.00001232 atom 130 type 4 force = -0.00005764 -0.00000545 -0.00000136 atom 131 type 4 force = -0.00002822 0.00004458 0.00001073 atom 132 type 4 force = 0.00000147 0.00003568 0.00000405 atom 133 type 7 force = 0.00000268 -0.00000426 -0.00010567 atom 134 type 7 force = -0.00000334 -0.00000087 0.00008211 atom 135 type 7 force = -0.00000176 -0.00000242 -0.00007142 atom 136 type 7 force = -0.00000113 0.00000295 0.00009095 atom 137 type 7 force = -0.00000319 0.00000101 0.00005308 atom 138 type 7 force = -0.00000122 0.00000133 -0.00005326 atom 139 type 7 force = -0.00000135 0.00003155 -0.00001671 atom 140 type 7 force = -0.00002376 -0.00001643 0.00004136 atom 141 type 7 force = 0.00000667 0.00004611 0.00004769 atom 142 type 7 force = -0.00004461 -0.00001269 -0.00002891 atom 143 type 7 force = 0.00000600 -0.00003860 -0.00003132 atom 144 type 7 force = 0.00003816 0.00001185 -0.00002353 atom 145 type 7 force = -0.00002251 0.00002082 -0.00004440 atom 146 type 7 force = 0.00000441 -0.00002667 -0.00003271 atom 147 type 7 force = 0.00004048 0.00000815 -0.00003240 atom 148 type 7 force = 0.00001387 -0.00002617 -0.00002428 atom 149 type 7 force = -0.00001946 0.00002690 -0.00004262 atom 150 type 7 force = 0.00002596 0.00001018 0.00002086 atom 151 type 7 force = -0.00003097 0.00002424 0.00002015 atom 152 type 7 force = 0.00005098 -0.00001579 0.00003971 atom 153 type 7 force = -0.00001217 -0.00003454 0.00003471 atom 154 type 7 force = 0.00003943 0.00001662 0.00003574 atom 155 type 7 force = -0.00001713 0.00002013 0.00002367 atom 156 type 7 force = 0.00001613 -0.00002870 0.00001981 atom 157 type 4 force = -0.00000031 -0.00005159 -0.00001958 atom 158 type 4 force = -0.00004657 -0.00002142 0.00003730 atom 159 type 4 force = -0.00004388 0.00004051 -0.00003744 atom 160 type 4 force = 0.00004750 -0.00002468 0.00002205 atom 161 type 4 force = 0.00005750 0.00001970 -0.00001866 atom 162 type 4 force = 0.00001410 0.00005275 0.00003007 atom 163 type 4 force = 0.00001746 0.00005364 0.00003506 atom 164 type 4 force = -0.00001472 0.00003218 0.00000967 atom 165 type 4 force = -0.00005655 -0.00002077 0.00002650 atom 166 type 4 force = -0.00002583 -0.00001960 -0.00000817 atom 167 type 4 force = 0.00003212 -0.00004066 0.00002079 atom 168 type 4 force = 0.00003851 -0.00002170 0.00001578 atom 169 type 4 force = -0.00000845 -0.00005137 -0.00001750 atom 170 type 4 force = -0.00000707 -0.00003871 -0.00000392 atom 171 type 4 force = 0.00005132 0.00000645 -0.00002658 atom 172 type 4 force = 0.00003572 0.00002613 -0.00002167 atom 173 type 4 force = -0.00004836 0.00004034 -0.00003445 atom 174 type 4 force = -0.00003925 0.00000498 -0.00000433 atom 175 type 3 force = -0.00000818 0.00000647 0.00000916 atom 176 type 3 force = -0.00001111 0.00000089 -0.00001144 atom 177 type 3 force = 0.00000798 0.00000648 -0.00000753 atom 178 type 3 force = -0.00001112 0.00000198 -0.00001107 atom 179 type 3 force = -0.00000500 0.00000902 0.00001179 atom 180 type 3 force = -0.00000331 -0.00000960 0.00001476 atom 181 type 3 force = -0.00001104 -0.00000085 -0.00000817 atom 182 type 3 force = -0.00000560 -0.00000907 0.00000990 atom 183 type 3 force = 0.00000936 -0.00000040 0.00001138 atom 184 type 3 force = 0.00000191 -0.00001265 -0.00000907 atom 185 type 3 force = 0.00000679 0.00000775 -0.00000945 atom 186 type 3 force = 0.00000434 -0.00000960 -0.00000735 atom 187 type 3 force = -0.00000644 -0.00000823 0.00000693 atom 188 type 3 force = -0.00000533 0.00000808 0.00001005 atom 189 type 3 force = 0.00000584 0.00000870 -0.00001356 atom 190 type 3 force = 0.00001056 -0.00000021 0.00000780 atom 191 type 3 force = 0.00000453 -0.00000755 -0.00001167 atom 192 type 3 force = 0.00000877 -0.00000152 0.00001196 atom 193 type 4 force = 0.00005657 -0.00006622 -0.00002891 atom 194 type 4 force = -0.00001835 -0.00007934 0.00004794 atom 195 type 4 force = -0.00009845 -0.00000541 -0.00004715 atom 196 type 4 force = 0.00006892 0.00002415 0.00003246 atom 197 type 4 force = 0.00003282 0.00007423 -0.00002743 atom 198 type 4 force = -0.00005732 0.00005990 0.00004700 atom 199 type 4 force = -0.00005947 0.00001282 -0.00000776 atom 200 type 4 force = 0.00012953 -0.00051216 -0.00035970 atom 201 type 4 force = 0.00001838 -0.00005526 -0.00000209 atom 202 type 4 force = 0.00035616 0.00034444 -0.00035210 atom 203 type 4 force = 0.00004675 0.00005106 -0.00000597 atom 204 type 4 force = -0.00050499 0.00014180 -0.00036066 atom 205 type 4 force = 0.00005389 -0.00000975 0.00000011 atom 206 type 4 force = -0.00012906 0.00049971 0.00034900 atom 207 type 4 force = -0.00002597 0.00007175 0.00000938 atom 208 type 4 force = -0.00039270 -0.00038541 0.00036029 atom 209 type 4 force = -0.00003232 -0.00003469 0.00000159 atom 210 type 4 force = 0.00049925 -0.00013392 0.00034911 atom 211 type 4 force = 0.00000051 -0.00003460 -0.00002521 atom 212 type 4 force = -0.00004174 0.00001100 0.00001516 atom 213 type 4 force = -0.00003789 0.00002712 -0.00003564 atom 214 type 4 force = -0.00006052 -0.00003000 0.00004560 atom 215 type 4 force = 0.00000621 -0.00002446 0.00000460 atom 216 type 4 force = -0.00000848 -0.00005618 -0.00002784 atom 217 type 4 force = 0.00002230 0.00001697 -0.00001569 atom 218 type 4 force = 0.00001562 0.00002504 0.00000361 atom 219 type 4 force = 0.00000039 0.00004188 0.00002340 atom 220 type 4 force = -0.00003959 -0.00002874 0.00002192 atom 221 type 4 force = 0.00005845 -0.00004033 0.00003483 atom 222 type 4 force = 0.00005377 -0.00003795 0.00005052 atom 223 type 4 force = -0.00001819 -0.00004870 -0.00003513 atom 224 type 4 force = 0.00005723 0.00001803 -0.00003613 atom 225 type 4 force = -0.00002877 0.00001845 -0.00001797 atom 226 type 4 force = -0.00004185 0.00004082 -0.00003365 atom 227 type 4 force = 0.00000577 0.00007380 0.00004498 atom 228 type 4 force = 0.00004556 0.00002767 -0.00002907 atom 229 type 2 force = 0.00001410 -0.00003118 -0.00000624 atom 230 type 2 force = 0.00001778 0.00003057 -0.00000690 atom 231 type 2 force = 0.00005912 0.00008535 -0.00000620 atom 232 type 5 force = -0.00000599 -0.00000008 0.00000033 atom 233 type 5 force = 0.00000357 0.00000059 -0.00000318 atom 234 type 5 force = 0.00000523 -0.00000510 -0.00000389 atom 235 type 5 force = -0.00000401 0.00000065 -0.00000321 atom 236 type 5 force = 0.00000129 0.00000698 -0.00000200 atom 237 type 5 force = -0.00000457 -0.00000756 0.00000029 atom 238 type 5 force = -0.00000288 0.00000058 0.00000097 atom 239 type 5 force = -0.00000182 -0.00000114 -0.00000019 atom 240 type 5 force = 0.00001036 -0.00000373 0.00000051 atom 241 type 5 force = -0.00000564 -0.00000803 0.00000142 atom 242 type 5 force = 0.00000508 0.00000214 -0.00000033 atom 243 type 5 force = 0.00000474 0.00000027 -0.00000393 atom 244 type 5 force = -0.00000159 -0.00000306 0.00000394 atom 245 type 5 force = -0.00000093 0.00000448 0.00000001 atom 246 type 5 force = 0.00000322 0.00000298 -0.00000049 atom 247 type 5 force = 0.00000369 -0.00000011 -0.00000089 atom 248 type 5 force = 0.00000003 -0.00000059 -0.00000111 atom 249 type 5 force = 0.00000348 -0.00000272 -0.00000000 atom 250 type 5 force = 0.00000377 -0.00000090 0.00001480 atom 251 type 5 force = -0.00000885 -0.00001006 -0.00000821 atom 252 type 5 force = -0.00001703 -0.00000585 0.00000683 atom 253 type 5 force = -0.00000521 -0.00000819 -0.00000921 atom 254 type 5 force = -0.00000798 0.00000174 0.00000701 atom 255 type 5 force = 0.00000830 -0.00000415 -0.00000568 atom 256 type 5 force = -0.00001148 -0.00001719 0.00000053 atom 257 type 5 force = 0.00000303 -0.00001092 0.00000635 atom 258 type 5 force = -0.00000083 0.00001176 0.00000817 atom 259 type 5 force = -0.00000930 0.00001634 -0.00000114 atom 260 type 5 force = -0.00000888 0.00000802 -0.00000709 atom 261 type 5 force = 0.00001581 0.00000227 -0.00000770 atom 262 type 5 force = 0.00000759 -0.00001047 0.00000821 atom 263 type 5 force = -0.00001698 -0.00000201 0.00000072 atom 264 type 5 force = -0.00000442 0.00000890 -0.00000897 atom 265 type 5 force = 0.00000549 0.00001229 0.00000673 atom 266 type 5 force = 0.00000704 0.00000054 -0.00001278 atom 267 type 5 force = -0.00000146 0.00000341 0.00001348 atom 268 type 5 force = -0.00000837 -0.00000367 0.00000748 atom 269 type 5 force = 0.00000176 -0.00001074 -0.00001152 atom 270 type 5 force = -0.00001312 0.00000377 -0.00000883 atom 271 type 5 force = 0.00000187 -0.00000773 -0.00001146 atom 272 type 5 force = -0.00000747 -0.00000551 0.00001145 atom 273 type 5 force = 0.00000596 -0.00000598 0.00001046 atom 274 type 5 force = -0.00000007 -0.00001232 -0.00000475 atom 275 type 5 force = 0.00000989 -0.00000247 0.00000893 atom 276 type 5 force = -0.00000076 0.00001098 0.00001092 atom 277 type 5 force = 0.00000996 0.00000756 -0.00000818 atom 278 type 5 force = -0.00001016 0.00000554 -0.00000917 atom 279 type 5 force = 0.00001006 0.00000460 -0.00000579 atom 280 type 5 force = 0.00001035 -0.00000381 0.00000846 atom 281 type 5 force = -0.00001199 -0.00001024 0.00000857 atom 282 type 5 force = -0.00000880 0.00000624 -0.00001267 atom 283 type 5 force = 0.00000108 0.00001229 0.00000796 atom 284 type 5 force = 0.00000605 0.00000596 -0.00001223 atom 285 type 5 force = -0.00000125 0.00000955 0.00001055 atom 286 type 5 force = 0.00000914 0.00001684 0.00000102 atom 287 type 5 force = -0.00001714 0.00001683 -0.00001038 atom 288 type 5 force = 0.00002407 0.00000702 -0.00000779 atom 289 type 5 force = 0.00000978 0.00002158 0.00000968 atom 290 type 5 force = -0.00002254 0.00000041 0.00000787 atom 291 type 5 force = -0.00001516 0.00001809 -0.00000491 atom 292 type 5 force = 0.00001114 -0.00002029 0.00000807 atom 293 type 5 force = -0.00000807 -0.00002708 -0.00001089 atom 294 type 5 force = 0.00002312 0.00000165 -0.00000687 atom 295 type 5 force = 0.00002160 0.00000457 -0.00000911 atom 296 type 5 force = -0.00001348 0.00001990 -0.00001003 atom 297 type 5 force = -0.00000722 -0.00002082 -0.00000378 atom 298 type 5 force = -0.00002321 -0.00000319 0.00000689 atom 299 type 5 force = -0.00002396 -0.00000096 0.00000857 atom 300 type 5 force = 0.00001278 -0.00001970 0.00000616 atom 301 type 5 force = 0.00001102 0.00002002 0.00000951 atom 302 type 5 force = 0.00001458 -0.00001706 0.00000487 atom 303 type 5 force = -0.00000788 -0.00002117 -0.00000794 atom 304 type 5 force = -0.00001240 0.00001582 -0.00000301 atom 305 type 5 force = -0.00000937 -0.00000147 0.00001051 atom 306 type 5 force = 0.00000685 0.00000807 0.00000418 atom 307 type 5 force = -0.00000681 0.00001426 -0.00000170 atom 308 type 5 force = -0.00000977 -0.00001586 -0.00000101 atom 309 type 5 force = -0.00001478 -0.00000122 0.00000364 atom 310 type 5 force = 0.00001992 -0.00000289 0.00000713 atom 311 type 5 force = 0.00000092 -0.00001161 0.00000575 atom 312 type 5 force = 0.00001213 0.00001450 0.00000000 atom 313 type 5 force = 0.00000671 0.00001193 0.00000150 atom 314 type 5 force = -0.00001670 0.00000089 0.00000005 atom 315 type 5 force = 0.00000525 -0.00001299 0.00000536 atom 316 type 5 force = -0.00000601 -0.00001061 -0.00000635 atom 317 type 5 force = -0.00000921 -0.00001104 -0.00000370 atom 318 type 5 force = 0.00001664 -0.00000428 -0.00000438 atom 319 type 5 force = -0.00001013 0.00001814 0.00000135 atom 320 type 5 force = 0.00001278 -0.00000192 -0.00000692 atom 321 type 5 force = 0.00000355 -0.00000868 0.00000465 Total force = 0.001692 Total SCF correction = 0.001196 SCF correction compared to forces is large: reduce conv_thr to get better values Writing all to output data dir ./PTZ_LS.save/