element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP48_156_9a8b7c_9a8b7c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42', 'z43', 'z44', 'z45', 'z46', 'z47', 'z48'] model type (only 'standard' supported at this time): standard number of parameter sets: 7 Parameter values for parameter set 0: ['3.7978', '19.615541', '0.07289522', '0.82289728', '0.69791606', '0.90622884', '0.98955928', '0.53127236', '0.3645816', '0.23957804', '0.15622664', '0.50000013', '0.66667006', '0.3333345', '0.20833788', '0.12499742', '0.04166543', '0.79166501', '0.87499603', '0.95833108', '0.78125005', '0.40623079', '0.28124943', '0.48955945', '0.57289442', '0.11460217', '0.94794117', '0.65624705', '0.083333155', '0.74999902', '0.91666991', '0.25000038', '0.62500206', '0.3749958', '0.5416667', '0.45833339', '0.19793876', '0.031272695', '0.32291822', '0.44794191', '0.61460127', '0.86460371', '0.73957995', '0.41667521', '0.58333096', '0.29167503', '0.7083297', '0.16667606', '0.99999928', '0.83332943'] Parameter values for parameter set 1: ['3.7981', '19.611148', '0.031246702', '0.94789525', '0.8645589', '0.78123023', '0.65624929', '0.53127042', '0.40627163', '0.28127267', '0.15624998', '0.83332824', '0.25000049', '0.37500054', '0.12500031', '0.50000094', '3.2889655e-06', '0.62499979', '0.91667273', '0.74999609', '0.69791746', '0.82293944', '0.11457997', '0.98960072', '0.5729147', '0.23956145', '0.4895593', '0.32291674', '0.66666877', '0.95833683', '0.54167003', '0.45833036', '0.79166973', '0.20833093', '0.083335903', '0.29166911', '0.90627187', '0.072916226', '0.19791845', '0.36456055', '0.44791573', '0.61457945', '0.73958093', '0.70833367', '0.58333412', '0.041670877', '0.16666912', '0.87500081', '0.41666979', '0.33332947'] Parameter values for parameter set 2: ['3.7986', '19.608092', '0.072916061', '0.7812496', '0.69790364', '0.90623607', '0.98956427', '0.57291698', '0.44791571', '0.32293364', '0.19791794', '0.41667189', '0.29167061', '0.54167149', '0.16666908', '0.041669162', '0.66666819', '0.75000033', '0.87499746', '0.95833282', '0.73959735', '0.2812349', '0.36457788', '0.4895782', '0.15624984', '0.6145802', '0.031266232', '0.86458192', '0', '0.83332895', '0.12500002', '0.7083312', '0.249998', '0.33333308', '0.58333162', '0.45833309', '0.11457949', '0.23958047', '0.82291893', '0.40624794', '0.5312483', '0.94793601', '0.65625064', '0.50000232', '0.37500146', '0.62500063', '0.2083327', '0.083333318', '0.79166967', '0.91667016'] Parameter values for parameter set 3: ['3.7978', '19.615093', '0.031270821', '0.90627098', '0.78127105', '0.65624741', '0.5728958', '0.48955933', '0.40623138', '0.28127264', '0.15627204', '0.54167242', '0.45832792', '0.37499583', '0.62500212', '0.25000094', '0.75000059', '0.12500085', '0', '0.87500007', '0.98956063', '0.07291622', '0.82291634', '0.73956085', '0.23956237', '0.61460023', '0.32291762', '0.44793887', '0.95833054', '0.79166901', '0.70833161', '0.58333631', '0.41666921', '0.29166928', '0.20833076', '0.041669459', '0.86456094', '0.11456132', '0.9479161', '0.19791765', '0.69791702', '0.3645818', '0.53127073', '0.083330239', '0.66666974', '0.16667014', '0.50000045', '0.83332937', '0.91666953', '0.33333272'] Parameter values for parameter set 4: ['3.7986', '19.607461', '0.031268918', '0.9062485', '0.78124739', '0.69789905', '0.57291647', '0.48956022', '0.36457782', '0.2812314', '0.1562503', '0.54167438', '0.45832735', '0.33333264', '0.66666992', '0.24999629', '0.75000147', '0.12500003', '2.7897206e-06', '0.87500122', '0.98956008', '0.072915013', '0.73960044', '0.1979183', '0.61458054', '0.32293717', '0.86457893', '0.44791588', '0.41666973', '0.95833316', '0.83333584', '0.70833559', '0.58333298', '0.2916701', '0.16666832', '0.04167108', '0.53127013', '0.82291626', '0.11457988', '0.94791647', '0.65625066', '0.23958128', '0.40624819', '0.62499845', '0.083333889', '0.50000115', '0.79167084', '0.20833239', '0.9166712', '0.37499988'] Parameter values for parameter set 5: ['3.7986', '19.607724', '0.072915703', '0.82290415', '0.69793468', '0.90623453', '0.98956372', '0.57291733', '0.44791636', '0.32291668', '0.1979169', '0.41667048', '0.29167014', '0.54166996', '0.16667009', '0.041669534', '0.66667036', '0.79166696', '0.87499769', '0.95833256', '0.73957994', '0.031265959', '0.15624898', '0.28124904', '0.40624856', '0.53124914', '0.8645985', '0.65623478', '0', '0.12500089', '0.83332928', '0.2500008', '0.70833086', '0.37500105', '0.6249985', '0.50000092', '0.78125131', '0.11457899', '0.23957923', '0.3645788', '0.94793551', '0.4895788', '0.61458003', '0.45833515', '0.58333413', '0.33333493', '0.74999894', '0.20833474', '0.083334203', '0.91666947'] Parameter values for parameter set 6: ['3.7982', '19.615686', '0.11456021', '0.197918', '0.94791426', '0.36460256', '0.86455764', '0.48955902', '0.7395785', '0.57289498', '0.65622712', '0.33333662', '0.16666837', '0.45833054', '0.083330164', '0.54166504', '0.62499641', '0.70833801', '0.83333197', '0.91667123', '0.69794089', '0.53127441', '0.82291637', '0.40624729', '0.32289336', '0.98955751', '0.23956045', '0.072916433', '0.66667129', '0.79167014', '0.49999956', '0.37500197', '0.95833105', '0.20832892', '0.041671306', '0.29166647', '0.90627195', '0.031272897', '0.15627556', '0.28127392', '0.44791724', '0.61460471', '0.78124864', '0.58332714', '0.74999974', '2.4190176e-06', '0.12500004', '0.87500222', '0.41667554', '0.24999992'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.07289522] [0. 0. 0.82289728] [0. 0. 0.69791606] [0. 0. 0.90622884] [0. 0. 0.98955928] [0. 0. 0.53127236] [0. 0. 0.3645816 ] [0. 0. 0.23957804] [0. 0. 0.15622664] [0.33333333 0.66666667 0.78125005] [0.33333333 0.66666667 0.40623079] [0.33333333 0.66666667 0.28124943] [0.33333333 0.66666667 0.48955945] [0.33333333 0.66666667 0.57289442] [0.33333333 0.66666667 0.11460217] [0.33333333 0.66666667 0.94794117] [0.33333333 0.66666667 0.65624705] [0.66666667 0.33333333 0.19793876] [0.66666667 0.33333333 0.0312727 ] [0.66666667 0.33333333 0.32291822] [0.66666667 0.33333333 0.44794191] [0.66666667 0.33333333 0.61460127] [0.66666667 0.33333333 0.86460371] [0.66666667 0.33333333 0.73957995] [0. 0. 0.50000013] [0. 0. 0.66667006] [0. 0. 0.3333345 ] [0. 0. 0.20833788] [0. 0. 0.12499742] [0. 0. 0.04166543] [0. 0. 0.79166501] [0. 0. 0.87499603] [0. 0. 0.95833108] [0.33333333 0.66666667 0.08333316] [0.33333333 0.66666667 0.74999902] [0.33333333 0.66666667 0.91666991] [0.33333333 0.66666667 0.25000038] [0.33333333 0.66666667 0.62500206] [0.33333333 0.66666667 0.3749958 ] [0.33333333 0.66666667 0.5416667 ] [0.33333333 0.66666667 0.45833339] [0.66666667 0.33333333 0.41667521] [0.66666667 0.33333333 0.58333096] [0.66666667 0.33333333 0.29167503] [0.66666667 0.33333333 0.7083297 ] [0.66666667 0.33333333 0.16667606] [0.66666667 0.33333333 0.99999928] [0.66666667 0.33333333 0.83332943]] spacegroup = 156 cell = [[3.7978, 0, 0], [-1.8989, 3.2889912784925, 0], [0, 0, 74.4959]] ========================================= Step Time Energy fmax BFGS: 0 13:42:46 -139.473829 3.243378 BFGS: 1 13:42:47 -139.916637 3.232036 BFGS: 2 13:42:47 -140.392915 3.219548 BFGS: 3 13:42:47 -140.867457 3.206713 BFGS: 4 13:42:47 -141.340158 3.193470 BFGS: 5 13:42:47 -141.810914 3.179765 BFGS: 6 13:42:47 -142.279623 3.165553 BFGS: 7 13:42:47 -142.746182 3.150796 BFGS: 8 13:42:47 -143.210489 3.135461 BFGS: 9 13:42:47 -143.672442 3.119519 BFGS: 10 13:42:47 -144.131939 3.102946 BFGS: 11 13:42:47 -144.588877 3.085719 BFGS: 12 13:42:48 -145.043151 3.067819 BFGS: 13 13:42:48 -145.494654 3.049226 BFGS: 14 13:42:48 -145.943280 3.029922 BFGS: 15 13:42:48 -146.390138 3.021816 BFGS: 16 13:42:48 -146.836693 3.006574 BFGS: 17 13:42:48 -147.279835 2.985139 BFGS: 18 13:42:48 -147.719669 2.962919 BFGS: 19 13:42:48 -148.156251 2.943835 BFGS: 20 13:42:48 -148.589139 2.920414 BFGS: 21 13:42:48 -149.018316 2.896028 BFGS: 22 13:42:48 -149.443675 2.870712 BFGS: 23 13:42:48 -149.865099 2.844483 BFGS: 24 13:42:48 -150.282465 2.817345 BFGS: 25 13:42:48 -150.695642 2.789292 BFGS: 26 13:42:48 -151.104498 2.760314 BFGS: 27 13:42:48 -151.508894 2.730398 BFGS: 28 13:42:48 -151.908691 2.699528 BFGS: 29 13:42:48 -152.303744 2.667686 BFGS: 30 13:42:48 -152.693906 2.634855 BFGS: 31 13:42:48 -153.079027 2.601014 BFGS: 32 13:42:48 -153.458955 2.566145 BFGS: 33 13:42:48 -153.833534 2.530228 BFGS: 34 13:42:48 -154.202604 2.493241 BFGS: 35 13:42:48 -154.566003 2.455165 BFGS: 36 13:42:48 -154.923566 2.415977 BFGS: 37 13:42:48 -155.275127 2.375932 BFGS: 38 13:42:49 -155.620547 2.334736 BFGS: 39 13:42:49 -155.959622 2.292091 BFGS: 40 13:42:49 -156.292167 2.248248 BFGS: 41 13:42:49 -156.618003 2.203185 BFGS: 42 13:42:49 -156.936942 2.156877 BFGS: 43 13:42:49 -157.248798 2.109302 BFGS: 44 13:42:49 -157.553377 2.060435 BFGS: 45 13:42:49 -157.850485 2.010253 BFGS: 46 13:42:49 -158.139922 1.958733 BFGS: 47 13:42:49 -158.421487 1.905848 BFGS: 48 13:42:49 -158.694973 1.851576 BFGS: 49 13:42:49 -158.960170 1.795890 BFGS: 50 13:42:49 -159.216932 1.739822 BFGS: 51 13:42:49 -159.465219 1.682429 BFGS: 52 13:42:49 -159.704589 1.622536 BFGS: 53 13:42:49 -159.934787 1.561016 BFGS: 54 13:42:49 -160.155595 1.497927 BFGS: 55 13:42:49 -160.366785 1.433268 BFGS: 56 13:42:49 -160.568122 1.367020 BFGS: 57 13:42:49 -160.759370 1.299161 BFGS: 58 13:42:49 -160.940289 1.229668 BFGS: 59 13:42:49 -161.110635 1.158517 BFGS: 60 13:42:49 -161.270162 1.085688 BFGS: 61 13:42:50 -161.418622 1.011160 BFGS: 62 13:42:50 -161.555765 0.934915 BFGS: 63 13:42:50 -161.681339 0.856938 BFGS: 64 13:42:50 -161.795108 0.777417 BFGS: 65 13:42:50 -161.896889 0.696045 BFGS: 66 13:42:50 -161.986354 0.612914 BFGS: 67 13:42:50 -162.063251 0.527940 BFGS: 68 13:42:50 -162.127340 0.441254 BFGS: 69 13:42:50 -162.178395 0.352910 BFGS: 70 13:42:50 -162.216213 0.263015 BFGS: 71 13:42:50 -162.240632 0.171797 BFGS: 72 13:42:50 -162.251598 0.079851 BFGS: 73 13:42:50 -162.252344 0.050231 BFGS: 74 13:42:50 -162.252413 0.049714 BFGS: 75 13:42:50 -162.255479 0.067398 BFGS: 76 13:42:50 -162.258602 0.104711 BFGS: 77 13:42:50 -162.262023 0.141498 BFGS: 78 13:42:50 -162.266111 0.176941 BFGS: 79 13:42:50 -162.271340 0.210440 BFGS: 80 13:42:50 -162.278205 0.241543 BFGS: 81 13:42:50 -162.287172 0.270030 BFGS: 82 13:42:50 -162.298553 0.295985 BFGS: 83 13:42:50 -162.312579 0.319510 BFGS: 84 13:42:50 -162.329362 0.341009 BFGS: 85 13:42:50 -162.349001 0.360622 BFGS: 86 13:42:50 -162.371536 0.378519 BFGS: 87 13:42:50 -162.397004 0.394881 BFGS: 88 13:42:51 -162.425419 0.409852 BFGS: 89 13:42:51 -162.456749 0.423534 BFGS: 90 13:42:51 -162.490963 0.436356 BFGS: 91 13:42:51 -162.528021 0.448271 BFGS: 92 13:42:51 -162.567893 0.459374 BFGS: 93 13:42:51 -162.610540 0.469719 BFGS: 94 13:42:51 -162.655928 0.479504 BFGS: 95 13:42:51 -162.704017 0.488863 BFGS: 96 13:42:51 -162.754781 0.507444 BFGS: 97 13:42:51 -162.808165 0.546408 BFGS: 98 13:42:51 -162.864155 0.585942 BFGS: 99 13:42:51 -162.922721 0.625834 BFGS: 100 13:42:51 -162.983841 0.666028 BFGS: 101 13:42:51 -163.047494 0.706480 BFGS: 102 13:42:51 -163.113665 0.747154 BFGS: 103 13:42:51 -163.182341 0.788006 BFGS: 104 13:42:51 -163.253519 0.829034 BFGS: 105 13:42:51 -163.327231 0.871019 BFGS: 106 13:42:51 -163.403477 0.912557 BFGS: 107 13:42:51 -163.482211 0.954073 BFGS: 108 13:42:51 -163.563444 0.995652 BFGS: 109 13:42:51 -163.647192 1.037420 BFGS: 110 13:42:51 -163.733456 1.079321 BFGS: 111 13:42:51 -163.822255 1.121361 BFGS: 112 13:42:51 -163.913613 1.163533 BFGS: 113 13:42:51 -164.007562 1.205876 BFGS: 114 13:42:52 -164.104168 1.249629 BFGS: 115 13:42:52 -164.203498 1.293028 BFGS: 116 13:42:52 -164.305536 1.336895 BFGS: 117 13:42:52 -164.410370 1.380222 BFGS: 118 13:42:52 -164.518032 1.423625 BFGS: 119 13:42:52 -164.628609 1.467279 BFGS: 120 13:42:52 -164.742192 1.511241 BFGS: 121 13:42:52 -164.858901 1.556377 BFGS: 122 13:42:52 -164.978896 1.602067 BFGS: 123 13:42:52 -165.102277 1.647358 BFGS: 124 13:42:52 -165.229227 1.692967 BFGS: 125 13:42:52 -165.359968 1.739071 BFGS: 126 13:42:52 -165.494766 1.785764 BFGS: 127 13:42:52 -165.633944 1.833123 BFGS: 128 13:42:52 -165.777955 1.881858 BFGS: 129 13:42:52 -165.927282 1.930695 BFGS: 130 13:42:52 -166.082557 1.980590 BFGS: 131 13:42:52 -166.244616 2.031617 BFGS: 132 13:42:52 -166.414573 2.083917 BFGS: 133 13:42:52 -166.593947 2.137676 BFGS: 134 13:42:52 -166.784878 2.193124 BFGS: 135 13:42:52 -166.990481 2.250507 BFGS: 136 13:42:52 -167.215469 2.310172 BFGS: 137 13:42:52 -167.467313 2.372421 BFGS: 138 13:42:52 -167.758215 2.436976 BFGS: 139 13:42:52 -168.108647 2.643952 BFGS: 140 13:42:52 -168.527537 3.151420 BFGS: 141 13:42:53 -168.959778 3.616298 BFGS: 142 13:42:53 -169.413006 3.989529 BFGS: 143 13:42:53 -169.895202 4.224285 BFGS: 144 13:42:53 -170.417341 4.293381 BFGS: 145 13:42:53 -171.001177 4.224670 BFGS: 146 13:42:53 -171.661339 4.046516 BFGS: 147 13:42:53 -172.314590 4.116910 BFGS: 148 13:42:53 -172.849692 4.406728 BFGS: 149 13:42:53 -173.423087 4.346866 BFGS: 150 13:42:53 -174.040917 4.392109 BFGS: 151 13:42:53 -174.640147 4.226964 BFGS: 152 13:42:53 -175.241561 4.043231 BFGS: 153 13:42:53 -175.851322 3.809421 BFGS: 154 13:42:53 -176.471883 3.547351 BFGS: 155 13:42:53 -177.106930 3.264838 BFGS: 156 13:42:53 -177.745481 3.295739 BFGS: 157 13:42:53 -178.389965 3.385559 BFGS: 158 13:42:53 -179.042813 3.478407 BFGS: 159 13:42:53 -179.698522 3.737188 BFGS: 160 13:42:53 -180.263963 4.125327 BFGS: 161 13:42:53 -180.900032 4.542035 BFGS: 162 13:42:53 -181.696192 4.985823 BFGS: 163 13:42:53 -182.480128 5.337415 BFGS: 164 13:42:53 -183.252213 5.578398 BFGS: 165 13:42:53 -184.007486 5.693989 BFGS: 166 13:42:53 -184.741016 5.688824 BFGS: 167 13:42:54 -185.449785 5.891579 BFGS: 168 13:42:54 -186.134512 6.256259 BFGS: 169 13:42:54 -186.798388 6.537073 BFGS: 170 13:42:54 -187.446341 6.742183 BFGS: 171 13:42:54 -188.083277 6.879042 BFGS: 172 13:42:54 -188.713398 6.953430 BFGS: 173 13:42:54 -189.339715 6.969195 BFGS: 174 13:42:54 -189.964049 6.930201 BFGS: 175 13:42:54 -190.587726 6.839965 BFGS: 176 13:42:54 -191.211151 6.704569 BFGS: 177 13:42:54 -191.835327 6.525682 BFGS: 178 13:42:54 -192.458781 6.314844 BFGS: 179 13:42:54 -193.082430 6.079149 BFGS: 180 13:42:54 -193.706139 5.825217 BFGS: 181 13:42:54 -194.329743 5.563339 BFGS: 182 13:42:54 -194.953115 5.294202 BFGS: 183 13:42:54 -195.575609 5.040290 BFGS: 184 13:42:54 -196.196878 4.972020 BFGS: 185 13:42:54 -196.815702 5.246230 BFGS: 186 13:42:54 -197.430574 5.515948 BFGS: 187 13:42:54 -198.039145 6.304738 BFGS: 188 13:42:54 -198.638236 7.082219 BFGS: 189 13:42:54 -199.223701 7.830046 BFGS: 190 13:42:54 -199.790919 8.552712 BFGS: 191 13:42:55 -200.337078 9.237676 BFGS: 192 13:42:55 -200.860162 9.869763 BFGS: 193 13:42:55 -201.361156 10.448999 BFGS: 194 13:42:55 -201.841152 10.971566 BFGS: 195 13:42:55 -202.303667 11.442471 BFGS: 196 13:42:55 -202.752849 11.865799 BFGS: 197 13:42:55 -203.192638 12.251010 BFGS: 198 13:42:55 -203.626401 12.605256 BFGS: 199 13:42:55 -204.057678 12.938531 BFGS: 200 13:42:55 -204.488968 13.255581 BFGS: 201 13:42:55 -204.921652 13.568395 BFGS: 202 13:42:55 -205.341968 13.943903 BFGS: 203 13:42:55 -205.806701 14.105443 BFGS: 204 13:42:55 -206.315787 14.215910 BFGS: 205 13:42:55 -206.959528 14.221281 BFGS: 206 13:42:55 -207.651843 14.349292 BFGS: 207 13:42:55 -208.479595 14.220098 BFGS: 208 13:42:55 -209.468337 14.182446 BFGS: 209 13:42:55 -210.604402 13.974446 BFGS: 210 13:42:55 -211.973033 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-398.661698 0.000186 BFGS: 9818 13:50:29 -398.661698 0.000186 BFGS: 9819 13:50:29 -398.661698 0.000186 BFGS: 9820 13:50:30 -398.661698 0.000186 BFGS: 9821 13:50:30 -398.661698 0.000186 BFGS: 9822 13:50:30 -398.661698 0.000186 BFGS: 9823 13:50:30 -398.661698 0.000186 BFGS: 9824 13:50:30 -398.661698 0.000186 BFGS: 9825 13:50:30 -398.661698 0.000186 BFGS: 9826 13:50:30 -398.661698 0.000186 BFGS: 9827 13:50:30 -398.661698 0.000186 BFGS: 9828 13:50:30 -398.661698 0.000186 BFGS: 9829 13:50:30 -398.661698 0.000186 BFGS: 9830 13:50:30 -398.661698 0.000186 BFGS: 9831 13:50:30 -398.661698 0.000186 BFGS: 9832 13:50:30 -398.661698 0.000186 BFGS: 9833 13:50:30 -398.661698 0.000186 BFGS: 9834 13:50:30 -398.661698 0.000186 BFGS: 9835 13:50:30 -398.661698 0.000186 BFGS: 9836 13:50:30 -398.661698 0.000186 BFGS: 9837 13:50:30 -398.661698 0.000186 BFGS: 9838 13:50:30 -398.661698 0.000186 BFGS: 9839 13:50:30 -398.661698 0.000186 BFGS: 9840 13:50:30 -398.661698 0.000186 BFGS: 9841 13:50:31 -398.661698 0.000186 BFGS: 9842 13:50:31 -398.661698 0.000186 BFGS: 9843 13:50:31 -398.661698 0.000186 BFGS: 9844 13:50:31 -398.661698 0.000186 BFGS: 9845 13:50:31 -398.661698 0.000186 BFGS: 9846 13:50:31 -398.661698 0.000186 BFGS: 9847 13:50:31 -398.661698 0.000186 BFGS: 9848 13:50:31 -398.661698 0.000186 BFGS: 9849 13:50:31 -398.661698 0.000186 BFGS: 9850 13:50:31 -398.661698 0.000186 BFGS: 9851 13:50:31 -398.661698 0.000186 BFGS: 9852 13:50:31 -398.661698 0.000186 BFGS: 9853 13:50:31 -398.661698 0.000186 BFGS: 9854 13:50:31 -398.661698 0.000186 BFGS: 9855 13:50:31 -398.661698 0.000186 BFGS: 9856 13:50:31 -398.661698 0.000186 BFGS: 9857 13:50:31 -398.661698 0.000186 BFGS: 9858 13:50:31 -398.661698 0.000186 BFGS: 9859 13:50:31 -398.661698 0.000186 BFGS: 9860 13:50:31 -398.661698 0.000186 BFGS: 9861 13:50:31 -398.661698 0.000186 BFGS: 9862 13:50:31 -398.661698 0.000186 BFGS: 9863 13:50:32 -398.661698 0.000186 BFGS: 9864 13:50:32 -398.661698 0.000186 BFGS: 9865 13:50:32 -398.661698 0.000186 BFGS: 9866 13:50:32 -398.661698 0.000186 BFGS: 9867 13:50:32 -398.661698 0.000186 BFGS: 9868 13:50:32 -398.661698 0.000186 BFGS: 9869 13:50:32 -398.661698 0.000186 BFGS: 9870 13:50:32 -398.661698 0.000186 BFGS: 9871 13:50:32 -398.661698 0.000186 BFGS: 9872 13:50:32 -398.661698 0.000186 BFGS: 9873 13:50:32 -398.661698 0.000186 BFGS: 9874 13:50:32 -398.661698 0.000186 BFGS: 9875 13:50:32 -398.661698 0.000186 BFGS: 9876 13:50:32 -398.661698 0.000186 BFGS: 9877 13:50:32 -398.661698 0.000186 BFGS: 9878 13:50:32 -398.661698 0.000186 BFGS: 9879 13:50:32 -398.661698 0.000186 BFGS: 9880 13:50:32 -398.661698 0.000186 BFGS: 9881 13:50:32 -398.661698 0.000186 BFGS: 9882 13:50:32 -398.661698 0.000186 BFGS: 9883 13:50:32 -398.661698 0.000186 BFGS: 9884 13:50:32 -398.661698 0.000186 BFGS: 9885 13:50:33 -398.661698 0.000186 BFGS: 9886 13:50:33 -398.661698 0.000186 BFGS: 9887 13:50:33 -398.661698 0.000186 BFGS: 9888 13:50:33 -398.661698 0.000186 BFGS: 9889 13:50:33 -398.661698 0.000186 BFGS: 9890 13:50:33 -398.661698 0.000186 BFGS: 9891 13:50:33 -398.661698 0.000186 BFGS: 9892 13:50:33 -398.661698 0.000186 BFGS: 9893 13:50:33 -398.661698 0.000186 BFGS: 9894 13:50:33 -398.661698 0.000186 BFGS: 9895 13:50:33 -398.661698 0.000186 BFGS: 9896 13:50:33 -398.661698 0.000186 BFGS: 9897 13:50:33 -398.661698 0.000186 BFGS: 9898 13:50:33 -398.661698 0.000186 BFGS: 9899 13:50:33 -398.661698 0.000186 BFGS: 9900 13:50:33 -398.661698 0.000186 BFGS: 9901 13:50:33 -398.661698 0.000186 BFGS: 9902 13:50:33 -398.661698 0.000186 BFGS: 9903 13:50:33 -398.661698 0.000186 BFGS: 9904 13:50:33 -398.661698 0.000186 BFGS: 9905 13:50:33 -398.661698 0.000186 BFGS: 9906 13:50:34 -398.661698 0.000186 BFGS: 9907 13:50:34 -398.661698 0.000186 BFGS: 9908 13:50:34 -398.661698 0.000186 BFGS: 9909 13:50:34 -398.661698 0.000186 BFGS: 9910 13:50:34 -398.661698 0.000186 BFGS: 9911 13:50:34 -398.661698 0.000186 BFGS: 9912 13:50:34 -398.661698 0.000186 BFGS: 9913 13:50:34 -398.661698 0.000186 BFGS: 9914 13:50:34 -398.661698 0.000186 BFGS: 9915 13:50:34 -398.661698 0.000186 BFGS: 9916 13:50:34 -398.661698 0.000186 BFGS: 9917 13:50:34 -398.661698 0.000186 BFGS: 9918 13:50:34 -398.661698 0.000186 BFGS: 9919 13:50:34 -398.661698 0.000186 BFGS: 9920 13:50:34 -398.661698 0.000186 BFGS: 9921 13:50:34 -398.661698 0.000186 BFGS: 9922 13:50:34 -398.661698 0.000186 BFGS: 9923 13:50:34 -398.661698 0.000186 BFGS: 9924 13:50:34 -398.661698 0.000186 BFGS: 9925 13:50:34 -398.661698 0.000186 BFGS: 9926 13:50:34 -398.661698 0.000186 BFGS: 9927 13:50:34 -398.661698 0.000186 BFGS: 9928 13:50:35 -398.661698 0.000186 BFGS: 9929 13:50:35 -398.661698 0.000186 BFGS: 9930 13:50:35 -398.661698 0.000186 BFGS: 9931 13:50:35 -398.661698 0.000186 BFGS: 9932 13:50:35 -398.661698 0.000186 BFGS: 9933 13:50:35 -398.661698 0.000186 BFGS: 9934 13:50:35 -398.661698 0.000186 BFGS: 9935 13:50:35 -398.661698 0.000186 BFGS: 9936 13:50:35 -398.661698 0.000186 BFGS: 9937 13:50:35 -398.661698 0.000186 BFGS: 9938 13:50:35 -398.661698 0.000186 BFGS: 9939 13:50:35 -398.661698 0.000186 BFGS: 9940 13:50:35 -398.661698 0.000186 BFGS: 9941 13:50:35 -398.661698 0.000186 BFGS: 9942 13:50:35 -398.661698 0.000186 BFGS: 9943 13:50:35 -398.661698 0.000186 BFGS: 9944 13:50:35 -398.661698 0.000186 BFGS: 9945 13:50:35 -398.661698 0.000186 BFGS: 9946 13:50:35 -398.661698 0.000186 BFGS: 9947 13:50:35 -398.661698 0.000186 BFGS: 9948 13:50:35 -398.661698 0.000186 BFGS: 9949 13:50:35 -398.661698 0.000186 BFGS: 9950 13:50:36 -398.661698 0.000186 BFGS: 9951 13:50:36 -398.661698 0.000186 BFGS: 9952 13:50:36 -398.661698 0.000186 BFGS: 9953 13:50:36 -398.661698 0.000186 BFGS: 9954 13:50:36 -398.661698 0.000186 BFGS: 9955 13:50:36 -398.661698 0.000186 BFGS: 9956 13:50:36 -398.661698 0.000186 BFGS: 9957 13:50:36 -398.661698 0.000186 BFGS: 9958 13:50:36 -398.661698 0.000186 BFGS: 9959 13:50:36 -398.661698 0.000186 BFGS: 9960 13:50:36 -398.661698 0.000186 BFGS: 9961 13:50:36 -398.661698 0.000186 BFGS: 9962 13:50:36 -398.661698 0.000186 BFGS: 9963 13:50:36 -398.661698 0.000186 BFGS: 9964 13:50:36 -398.661698 0.000186 BFGS: 9965 13:50:36 -398.661698 0.000186 BFGS: 9966 13:50:36 -398.661698 0.000186 BFGS: 9967 13:50:36 -398.661698 0.000186 BFGS: 9968 13:50:36 -398.661698 0.000186 BFGS: 9969 13:50:36 -398.661698 0.000186 BFGS: 9970 13:50:36 -398.661698 0.000186 BFGS: 9971 13:50:37 -398.661698 0.000186 BFGS: 9972 13:50:37 -398.661698 0.000186 BFGS: 9973 13:50:37 -398.661698 0.000186 BFGS: 9974 13:50:37 -398.661698 0.000186 BFGS: 9975 13:50:37 -398.661698 0.000186 BFGS: 9976 13:50:37 -398.661698 0.000186 BFGS: 9977 13:50:37 -398.661698 0.000186 BFGS: 9978 13:50:37 -398.661698 0.000186 BFGS: 9979 13:50:37 -398.661698 0.000186 BFGS: 9980 13:50:37 -398.661698 0.000186 BFGS: 9981 13:50:37 -398.661698 0.000186 BFGS: 9982 13:50:37 -398.661698 0.000186 BFGS: 9983 13:50:37 -398.661698 0.000186 BFGS: 9984 13:50:37 -398.661698 0.000186 BFGS: 9985 13:50:37 -398.661698 0.000186 BFGS: 9986 13:50:37 -398.661698 0.000186 BFGS: 9987 13:50:37 -398.661698 0.000186 BFGS: 9988 13:50:37 -398.661698 0.000186 BFGS: 9989 13:50:37 -398.661698 0.000186 BFGS: 9990 13:50:37 -398.661698 0.000186 BFGS: 9991 13:50:37 -398.661698 0.000186 BFGS: 9992 13:50:37 -398.661698 0.000186 BFGS: 9993 13:50:38 -398.661698 0.000186 BFGS: 9994 13:50:38 -398.661698 0.000186 BFGS: 9995 13:50:38 -398.661698 0.000186 BFGS: 9996 13:50:38 -398.661698 0.000186 BFGS: 9997 13:50:38 -398.661698 0.000186 BFGS: 9998 13:50:38 -398.661698 0.000186 BFGS: 9999 13:50:38 -398.661698 0.000186 BFGS: 10000 13:50:38 -398.661698 0.000186 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.00028799557738785295 eV/Angstrom Maximum stress component: 3.930982303624379e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[6.08749763e-29 8.30215738e-29 8.32756865e-02] [9.61634501e-29 0.00000000e+00 8.14529348e-01] [3.69111709e-28 6.46694364e-28 6.72523296e-01] [0.00000000e+00 0.00000000e+00 9.04225614e-01] [9.43339577e-29 4.01999199e-28 9.93693319e-01] [0.00000000e+00 0.00000000e+00 4.97054465e-01] [1.35283747e-28 8.73911303e-29 3.52011932e-01] [3.20724566e-28 5.89890130e-28 2.63108323e-01] [0.00000000e+00 0.00000000e+00 1.73379515e-01] [3.33333333e-01 6.66666667e-01 7.82771760e-01] [3.33333333e-01 6.66666667e-01 4.16305060e-01] [3.33333333e-01 6.66666667e-01 3.26763647e-01] [3.33333333e-01 6.66666667e-01 5.07368489e-01] [3.33333333e-01 6.66666667e-01 5.97227107e-01] [3.33333333e-01 6.66666667e-01 1.02252041e-01] [3.33333333e-01 6.66666667e-01 9.23733966e-01] [3.33333333e-01 6.66666667e-01 6.88730637e-01] [6.66666667e-01 3.33333333e-01 2.46362008e-01] [6.66666667e-01 3.33333333e-01 1.33164672e-02] [6.66666667e-01 3.33333333e-01 3.39423777e-01] [6.66666667e-01 3.33333333e-01 5.22159910e-01] [6.66666667e-01 3.33333333e-01 6.13810702e-01] [6.66666667e-01 3.33333333e-01 8.38531841e-01] [6.66666667e-01 3.33333333e-01 7.53437920e-01] [3.65712136e-28 6.90389929e-28 4.39850760e-01] [3.23641338e-28 3.84520973e-28 6.27828439e-01] [0.00000000e+00 0.00000000e+00 3.08302281e-01] [1.42811737e-28 2.79651617e-28 2.19302340e-01] [0.00000000e+00 0.00000000e+00 1.28157497e-01] [2.92882322e-29 4.69727325e-29 3.76303325e-02] [3.64689382e-28 7.16607269e-28 7.67695935e-01] [3.88930587e-28 5.41825008e-28 8.59158519e-01] [7.14381911e-28 1.04869356e-27 9.48153433e-01] [3.33333333e-01 6.66666667e-01 5.72713465e-02] [3.33333333e-01 6.66666667e-01 7.33851589e-01] [3.33333333e-01 6.66666667e-01 8.78520072e-01] [3.33333333e-01 6.66666667e-01 2.79055979e-01] [3.33333333e-01 6.66666667e-01 6.44735124e-01] [3.33333333e-01 6.66666667e-01 3.71915635e-01] [3.33333333e-01 6.66666667e-01 5.50634418e-01] [3.33333333e-01 6.66666667e-01 4.61749692e-01] [6.66666667e-01 3.33333333e-01 4.77487182e-01] [6.66666667e-01 3.33333333e-01 5.69812370e-01] [6.66666667e-01 3.33333333e-01 2.93538323e-01] [6.66666667e-01 3.33333333e-01 7.07874283e-01] [6.66666667e-01 3.33333333e-01 1.96822441e-01] [6.66666667e-01 3.33333333e-01 9.68147817e-01] [6.66666667e-01 3.33333333e-01 7.96507350e-01]] cellpar = Cell([[3.3354345547912048, 6.916503444040115e-17, 1.9616507597330971e-16], [-1.6677172773956024, 2.8885710571111756, 1.8676549815608255e-14], [3.677023298554791e-15, 4.1843376573241596e-13, 48.05826950180348]]) forces = [[ 8.72764719e-22 9.93178845e-20 1.14069324e-05] [-4.86787984e-22 -5.53949520e-20 -6.36226268e-06] [ 1.17835199e-21 1.34092953e-19 1.54009445e-05] [ 8.07640532e-21 9.19069706e-19 1.05557685e-04] [-1.69612828e-20 -1.93014100e-18 -2.21682006e-04] [ 2.81618139e-21 3.20472259e-19 3.68071212e-05] [-8.26744246e-21 -9.40809128e-19 -1.08054517e-04] [ 6.09413164e-21 6.93493145e-19 7.96495961e-05] [-1.40484947e-20 -1.59867484e-18 -1.83612205e-04] [-4.37548318e-21 -4.97916319e-19 -5.71870595e-05] [-8.03793105e-21 -9.14691445e-19 -1.05054830e-04] [-6.33751376e-22 -7.21189270e-20 -8.28305723e-06] [ 9.87631328e-21 1.12389360e-18 1.29082273e-04] [ 2.20350516e-20 2.50752004e-18 2.87995577e-04] [ 1.12358516e-20 1.27860479e-18 1.46851279e-04] [-2.77161249e-21 -3.15400929e-19 -3.62246645e-05] [-8.04152568e-21 -9.15100710e-19 -1.05101835e-04] [-1.03717996e-20 -1.18027840e-18 -1.35558222e-04] [ 1.40578993e-22 1.59974502e-20 1.83735118e-06] [ 1.17085479e-20 1.33239618e-18 1.53029367e-04] [-3.46224509e-21 -3.93992676e-19 -4.52511431e-05] [-4.54918812e-21 -5.17683398e-19 -5.94573628e-05] [-9.76560199e-21 -1.11129500e-18 -1.27635289e-04] [ 3.26604685e-21 3.71665852e-19 4.26868460e-05] [ 7.56249600e-21 8.60588467e-19 9.88409537e-05] [ 2.88665756e-21 3.28492614e-19 3.77282807e-05] [-9.32118821e-21 -1.06072210e-18 -1.21826852e-04] [ 7.96823588e-21 9.06760354e-19 1.04143922e-04] [ 9.74721680e-21 1.10920283e-18 1.27394997e-04] [ 1.13358196e-20 1.28998086e-18 1.48157852e-04] [ 6.23757480e-21 7.09816528e-19 8.15243816e-05] [-8.63784995e-21 -9.82960342e-19 -1.12895700e-04] [-3.53399054e-21 -4.02157084e-19 -4.61888479e-05] [ 1.59281312e-20 1.81257163e-18 2.08178839e-04] [-2.06979709e-21 -2.35536444e-19 -2.70520088e-05] [ 1.08368039e-20 1.23319438e-18 1.41635768e-04] [ 5.99166761e-22 6.81835118e-20 7.83106379e-06] [-8.99065141e-21 -1.02310806e-18 -1.17506776e-04] [-4.49893280e-21 -5.11964587e-19 -5.88005416e-05] [-7.73070936e-22 -8.79730577e-20 -1.01039478e-05] [ 1.02558470e-21 1.16708336e-19 1.34042735e-05] [-7.98807825e-21 -9.09018353e-19 -1.04403259e-04] [-4.46979742e-21 -5.08648984e-19 -5.84197356e-05] [-2.10810653e-21 -2.39895938e-19 -2.75527087e-05] [ 7.29597171e-22 8.30258791e-20 9.53575070e-06] [-6.79192890e-21 -7.72900242e-19 -8.87697198e-05] [-3.21000770e-22 -3.65288849e-20 -4.19544296e-06] [-8.79966497e-22 -1.00137439e-19 -1.15010604e-05]] stress = [ 2.27495166e-06 2.27495166e-06 -3.93098230e-06 5.74236563e-21 5.71301182e-23 8.80847577e-21] energy per atom = -8.305452036350056 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.0312467 ] [0. 0. 0.94789525] [0. 0. 0.8645589 ] [0. 0. 0.78123023] [0. 0. 0.65624929] [0. 0. 0.53127042] [0. 0. 0.40627163] [0. 0. 0.28127267] [0. 0. 0.15624998] [0.33333333 0.66666667 0.69791746] [0.33333333 0.66666667 0.82293944] [0.33333333 0.66666667 0.11457997] [0.33333333 0.66666667 0.98960072] [0.33333333 0.66666667 0.5729147 ] [0.33333333 0.66666667 0.23956145] [0.33333333 0.66666667 0.4895593 ] [0.33333333 0.66666667 0.32291674] [0.66666667 0.33333333 0.90627187] [0.66666667 0.33333333 0.07291623] [0.66666667 0.33333333 0.19791845] [0.66666667 0.33333333 0.36456055] [0.66666667 0.33333333 0.44791573] [0.66666667 0.33333333 0.61457945] [0.66666667 0.33333333 0.73958093] [0. 0. 0.83332824] [0. 0. 0.25000049] [0. 0. 0.37500054] [0. 0. 0.12500031] [0. 0. 0.50000094] [0. 0. 0. ] [0. 0. 0.62499979] [0. 0. 0.91667273] [0. 0. 0.74999609] [0.33333333 0.66666667 0.66666877] [0.33333333 0.66666667 0.95833683] [0.33333333 0.66666667 0.54167003] [0.33333333 0.66666667 0.45833036] [0.33333333 0.66666667 0.79166973] [0.33333333 0.66666667 0.20833093] [0.33333333 0.66666667 0.0833359 ] [0.33333333 0.66666667 0.29166911] [0.66666667 0.33333333 0.70833367] [0.66666667 0.33333333 0.58333412] [0.66666667 0.33333333 0.04167088] [0.66666667 0.33333333 0.16666912] [0.66666667 0.33333333 0.87500081] [0.66666667 0.33333333 0.41666979] [0.66666667 0.33333333 0.33332947]] spacegroup = 156 cell = [[3.7981, 0, 0], [-1.89905, 3.2892510861137, 0], [0, 0, 74.4851]] ========================================= Step Time Energy fmax BFGS: 0 13:50:42 -139.452255 3.234857 BFGS: 1 13:50:42 -139.894610 3.223807 BFGS: 2 13:50:42 -140.371634 3.211522 BFGS: 3 13:50:42 -140.846902 3.198825 BFGS: 4 13:50:42 -141.320313 3.185668 BFGS: 5 13:50:42 -141.791766 3.172008 BFGS: 6 13:50:42 -142.261159 3.157810 BFGS: 7 13:50:42 -142.728392 3.143042 BFGS: 8 13:50:42 -143.193364 3.127677 BFGS: 9 13:50:42 -143.655974 3.111690 BFGS: 10 13:50:42 -144.116119 3.095060 BFGS: 11 13:50:42 -144.573696 3.077766 BFGS: 12 13:50:42 -145.028601 3.059791 BFGS: 13 13:50:42 -145.480726 3.041117 BFGS: 14 13:50:42 -145.929963 3.021726 BFGS: 15 13:50:42 -146.377409 3.012447 BFGS: 16 13:50:42 -146.824700 3.000369 BFGS: 17 13:50:42 -147.268441 2.978847 BFGS: 18 13:50:42 -147.708867 2.957027 BFGS: 19 13:50:42 -148.145987 2.936427 BFGS: 20 13:50:42 -148.579430 2.912790 BFGS: 21 13:50:42 -149.009162 2.888224 BFGS: 22 13:50:42 -149.435072 2.862749 BFGS: 23 13:50:42 -149.857038 2.836372 BFGS: 24 13:50:42 -150.274933 2.809088 BFGS: 25 13:50:43 -150.688626 2.780890 BFGS: 26 13:50:43 -151.097982 2.751764 BFGS: 27 13:50:43 -151.502862 2.721695 BFGS: 28 13:50:43 -151.903125 2.690665 BFGS: 29 13:50:43 -152.298625 2.658657 BFGS: 30 13:50:43 -152.689215 2.625651 BFGS: 31 13:50:43 -153.074743 2.591628 BFGS: 32 13:50:43 -153.455055 2.556568 BFGS: 33 13:50:43 -153.829995 2.520450 BFGS: 34 13:50:43 -154.199402 2.483253 BFGS: 35 13:50:43 -154.563112 2.444956 BFGS: 36 13:50:43 -154.920959 2.405538 BFGS: 37 13:50:43 -155.272788 2.365319 BFGS: 38 13:50:43 -155.618428 2.323664 BFGS: 39 13:50:43 -155.957687 2.280751 BFGS: 40 13:50:43 -156.290384 2.236627 BFGS: 41 13:50:43 -156.616335 2.191269 BFGS: 42 13:50:43 -156.935353 2.144651 BFGS: 43 13:50:43 -157.247248 2.096751 BFGS: 44 13:50:43 -157.551827 2.047542 BFGS: 45 13:50:43 -157.848890 1.997002 BFGS: 46 13:50:43 -158.138238 1.945104 BFGS: 47 13:50:43 -158.419664 1.891823 BFGS: 48 13:50:43 -158.692961 1.837134 BFGS: 49 13:50:43 -158.957920 1.781363 BFGS: 50 13:50:43 -159.214439 1.724841 BFGS: 51 13:50:43 -159.462316 1.666143 BFGS: 52 13:50:43 -159.701170 1.605625 BFGS: 53 13:50:43 -159.930792 1.543532 BFGS: 54 13:50:44 -160.150952 1.479863 BFGS: 55 13:50:44 -160.361415 1.414598 BFGS: 56 13:50:44 -160.561943 1.347712 BFGS: 57 13:50:44 -160.752293 1.279179 BFGS: 58 13:50:44 -160.932219 1.208973 BFGS: 59 13:50:44 -161.101470 1.137068 BFGS: 60 13:50:44 -161.259795 1.063438 BFGS: 61 13:50:44 -161.406935 0.988061 BFGS: 62 13:50:44 -161.542634 0.910914 BFGS: 63 13:50:44 -161.666629 0.831976 BFGS: 64 13:50:44 -161.778691 0.751563 BFGS: 65 13:50:44 -161.878597 0.669162 BFGS: 66 13:50:44 -161.966012 0.584757 BFGS: 67 13:50:44 -162.040672 0.498522 BFGS: 68 13:50:44 -162.102320 0.410473 BFGS: 69 13:50:44 -162.150709 0.320650 BFGS: 70 13:50:44 -162.185610 0.229139 BFGS: 71 13:50:44 -162.206833 0.136149 BFGS: 72 13:50:44 -162.214296 0.042325 BFGS: 73 13:50:44 -162.214349 0.038419 BFGS: 74 13:50:44 -162.214478 0.033470 BFGS: 75 13:50:44 -162.214860 0.042183 BFGS: 76 13:50:44 -162.216043 0.073664 BFGS: 77 13:50:44 -162.217896 0.108990 BFGS: 78 13:50:44 -162.219882 0.143680 BFGS: 79 13:50:44 -162.222489 0.177143 BFGS: 80 13:50:44 -162.226377 0.208069 BFGS: 81 13:50:44 -162.232156 0.235976 BFGS: 82 13:50:45 -162.240279 0.260835 BFGS: 83 13:50:45 -162.250938 0.283279 BFGS: 84 13:50:45 -162.264259 0.303657 BFGS: 85 13:50:45 -162.280350 0.322278 BFGS: 86 13:50:45 -162.299262 0.339329 BFGS: 87 13:50:45 -162.321049 0.354966 BFGS: 88 13:50:45 -162.345706 0.369581 BFGS: 89 13:50:45 -162.373226 0.383244 BFGS: 90 13:50:45 -162.403590 0.396119 BFGS: 91 13:50:45 -162.436775 0.408311 BFGS: 92 13:50:45 -162.472746 0.419850 BFGS: 93 13:50:45 -162.511484 0.430942 BFGS: 94 13:50:45 -162.552953 0.441596 BFGS: 95 13:50:45 -162.597124 0.453191 BFGS: 96 13:50:45 -162.643971 0.490819 BFGS: 97 13:50:45 -162.693469 0.528810 BFGS: 98 13:50:45 -162.745596 0.567115 BFGS: 99 13:50:45 -162.800333 0.605698 BFGS: 100 13:50:45 -162.857667 0.644878 BFGS: 101 13:50:45 -162.917579 0.683823 BFGS: 102 13:50:45 -162.980072 0.723421 BFGS: 103 13:50:45 -163.045163 0.763582 BFGS: 104 13:50:45 -163.112864 0.803395 BFGS: 105 13:50:45 -163.183133 0.843222 BFGS: 106 13:50:45 -163.255978 0.883196 BFGS: 107 13:50:45 -163.331420 0.923689 BFGS: 108 13:50:45 -163.409468 0.963977 BFGS: 109 13:50:46 -163.490150 1.004897 BFGS: 110 13:50:46 -163.573471 1.045585 BFGS: 111 13:50:46 -163.659481 1.086583 BFGS: 112 13:50:46 -163.748213 1.127830 BFGS: 113 13:50:46 -163.839718 1.169336 BFGS: 114 13:50:46 -163.934097 1.211946 BFGS: 115 13:50:46 -164.031371 1.254204 BFGS: 116 13:50:46 -164.131629 1.296623 BFGS: 117 13:50:46 -164.234979 1.339379 BFGS: 118 13:50:46 -164.341573 1.383342 BFGS: 119 13:50:46 -164.451586 1.427933 BFGS: 120 13:50:46 -164.565115 1.472195 BFGS: 121 13:50:46 -164.682401 1.516820 BFGS: 122 13:50:46 -164.803720 1.562023 BFGS: 123 13:50:46 -164.929414 1.608522 BFGS: 124 13:50:46 -165.059973 1.655053 BFGS: 125 13:50:46 -165.195886 1.702562 BFGS: 126 13:50:46 -165.337859 1.751105 BFGS: 127 13:50:46 -165.486838 1.800814 BFGS: 128 13:50:46 -165.644122 1.851865 BFGS: 129 13:50:46 -165.811547 1.904477 BFGS: 130 13:50:46 -165.991810 1.958918 BFGS: 131 13:50:46 -166.189048 2.015495 BFGS: 132 13:50:46 -166.409957 2.075133 BFGS: 133 13:50:46 -166.665883 2.137780 BFGS: 134 13:50:46 -166.977013 2.491090 BFGS: 135 13:50:46 -167.360773 3.032316 BFGS: 136 13:50:46 -167.759962 3.555117 BFGS: 137 13:50:47 -168.183117 4.011005 BFGS: 138 13:50:47 -168.638307 4.348370 BFGS: 139 13:50:47 -169.133093 4.524358 BFGS: 140 13:50:47 -169.678841 4.526255 BFGS: 141 13:50:47 -170.302161 4.399816 BFGS: 142 13:50:47 -170.948153 4.200456 BFGS: 143 13:50:47 -171.552724 4.491506 BFGS: 144 13:50:47 -172.246472 4.568630 BFGS: 145 13:50:47 -172.874405 4.494664 BFGS: 146 13:50:47 -173.437111 4.327766 BFGS: 147 13:50:47 -173.983040 4.104754 BFGS: 148 13:50:47 -174.533295 3.836539 BFGS: 149 13:50:47 -175.100095 3.525188 BFGS: 150 13:50:47 -175.691481 3.176847 BFGS: 151 13:50:47 -176.284871 3.050048 BFGS: 152 13:50:47 -176.840699 2.905212 BFGS: 153 13:50:47 -177.358390 2.734954 BFGS: 154 13:50:47 -177.843838 2.543821 BFGS: 155 13:50:47 -178.304957 2.338844 BFGS: 156 13:50:47 -178.750771 2.344243 BFGS: 157 13:50:47 -179.191719 2.395810 BFGS: 158 13:50:47 -179.637627 2.450050 BFGS: 159 13:50:47 -180.095940 2.839270 BFGS: 160 13:50:47 -180.559163 3.256417 BFGS: 161 13:50:47 -181.035084 3.680178 BFGS: 162 13:50:47 -181.534674 4.096454 BFGS: 163 13:50:47 -182.070151 4.491796 BFGS: 164 13:50:48 -182.657001 4.855640 BFGS: 165 13:50:48 -183.281484 5.163978 BFGS: 166 13:50:48 -183.938033 5.410986 BFGS: 167 13:50:48 -184.627271 5.602471 BFGS: 168 13:50:48 -185.291829 5.737187 BFGS: 169 13:50:48 -185.934557 5.897013 BFGS: 170 13:50:48 -186.559968 6.011283 BFGS: 171 13:50:48 -187.173592 6.016775 BFGS: 172 13:50:48 -187.781853 6.008199 BFGS: 173 13:50:48 -188.394348 6.044042 BFGS: 174 13:50:48 -189.027032 6.076187 BFGS: 175 13:50:48 -189.703957 6.108194 BFGS: 176 13:50:48 -190.455775 6.144465 BFGS: 177 13:50:48 -191.318403 6.188790 BFGS: 178 13:50:48 -192.311700 6.243413 BFGS: 179 13:50:48 -193.297353 6.301487 BFGS: 180 13:50:48 -194.281180 6.361838 BFGS: 181 13:50:48 -195.266697 6.424740 BFGS: 182 13:50:48 -196.252441 6.489651 BFGS: 183 13:50:48 -197.240582 6.555782 BFGS: 184 13:50:48 -198.231994 6.622115 BFGS: 185 13:50:48 -199.227952 6.687293 BFGS: 186 13:50:48 -200.231142 6.749821 BFGS: 187 13:50:48 -201.250796 6.808027 BFGS: 188 13:50:48 -202.337624 6.862549 BFGS: 189 13:50:48 -203.374304 6.887847 BFGS: 190 13:50:49 -204.360804 6.892951 BFGS: 191 13:50:49 -205.355134 6.889705 BFGS: 192 13:50:49 -206.413435 6.877841 BFGS: 193 13:50:49 -207.526386 6.855676 BFGS: 194 13:50:49 -208.705843 6.811096 BFGS: 195 13:50:49 -209.957307 6.738240 BFGS: 196 13:50:49 -211.280232 6.625620 BFGS: 197 13:50:49 -212.501223 6.498388 BFGS: 198 13:50:49 -213.572175 6.342364 BFGS: 199 13:50:49 -214.548511 6.175206 BFGS: 200 13:50:49 -215.473001 5.995588 BFGS: 201 13:50:49 -216.376783 5.799095 BFGS: 202 13:50:49 -217.277609 5.580865 BFGS: 203 13:50:49 -218.185998 5.915362 BFGS: 204 13:50:49 -219.116070 6.331554 BFGS: 205 13:50:49 -220.082257 6.697177 BFGS: 206 13:50:49 -221.094589 7.013099 BFGS: 207 13:50:49 -222.148229 7.273212 BFGS: 208 13:50:49 -223.165456 7.467651 BFGS: 209 13:50:49 -224.119637 7.599471 BFGS: 210 13:50:49 -225.074266 7.676848 BFGS: 211 13:50:49 -226.008169 7.688973 BFGS: 212 13:50:49 -226.858407 7.631496 BFGS: 213 13:50:49 -227.626261 7.508334 BFGS: 214 13:50:49 -228.340027 7.323773 BFGS: 215 13:50:49 -229.032515 7.078700 BFGS: 216 13:50:49 -229.704485 6.774952 BFGS: 217 13:50:50 -230.361790 6.420526 BFGS: 218 13:50:50 -231.000546 6.012535 BFGS: 219 13:50:50 -231.633726 5.575744 BFGS: 220 13:50:50 -232.246698 5.086311 BFGS: 221 13:50:50 -232.888903 4.758777 BFGS: 222 13:50:50 -233.550479 5.129916 BFGS: 223 13:50:50 -234.246631 5.498334 BFGS: 224 13:50:50 -234.999119 5.869848 BFGS: 225 13:50:50 -235.820944 6.243872 BFGS: 226 13:50:50 -236.692882 6.605173 BFGS: 227 13:50:50 -237.444812 6.886505 BFGS: 228 13:50:50 -238.134628 7.118764 BFGS: 229 13:50:50 -238.786130 7.314020 BFGS: 230 13:50:50 -239.408468 7.477391 BFGS: 231 13:50:50 -240.005483 7.611837 BFGS: 232 13:50:50 -240.576904 7.720710 BFGS: 233 13:50:50 -241.120786 7.805000 BFGS: 234 13:50:50 -241.635132 7.865441 BFGS: 235 13:50:50 -242.121765 7.905953 BFGS: 236 13:50:50 -242.591723 7.927292 BFGS: 237 13:50:50 -243.056081 7.931057 BFGS: 238 13:50:50 -243.516785 7.909901 BFGS: 239 13:50:50 -243.980388 7.862413 BFGS: 240 13:50:50 -244.452337 7.782101 BFGS: 241 13:50:50 -244.876394 7.689281 BFGS: 242 13:50:50 -245.382717 7.510985 BFGS: 243 13:50:50 -245.894789 7.261843 BFGS: 244 13:50:51 -246.401532 6.935592 BFGS: 245 13:50:51 -246.899694 6.526500 BFGS: 246 13:50:51 -247.394847 6.041539 BFGS: 247 13:50:51 -247.884041 5.468986 BFGS: 248 13:50:51 -248.337086 5.525717 BFGS: 249 13:50:51 -248.784348 5.769138 BFGS: 250 13:50:51 -249.195595 6.012632 BFGS: 251 13:50:51 -249.595630 6.234431 BFGS: 252 13:50:51 -250.007725 6.453755 BFGS: 253 13:50:51 -250.445188 6.671444 BFGS: 254 13:50:51 -250.926528 6.888889 BFGS: 255 13:50:51 -251.472693 7.106526 BFGS: 256 13:50:51 -252.067259 7.317017 BFGS: 257 13:50:51 -252.671321 7.511631 BFGS: 258 13:50:51 -253.270546 7.687233 BFGS: 259 13:50:51 -253.875803 7.847222 BFGS: 260 13:50:51 -254.478864 8.030088 BFGS: 261 13:50:51 -255.085335 9.553948 BFGS: 262 13:50:51 -255.689804 11.059307 BFGS: 263 13:50:51 -256.286290 12.537380 BFGS: 264 13:50:51 -256.876988 13.997994 BFGS: 265 13:50:51 -257.466916 15.457413 BFGS: 266 13:50:51 -258.073225 16.974267 BFGS: 267 13:50:51 -258.705153 18.567480 BFGS: 268 13:50:51 -259.376470 20.265506 BFGS: 269 13:50:52 -260.092704 22.052781 BFGS: 270 13:50:52 -260.828065 23.800962 BFGS: 271 13:50:52 -261.571985 25.435271 BFGS: 272 13:50:52 -262.319040 26.901045 BFGS: 273 13:50:52 -263.095546 28.221681 BFGS: 274 13:50:52 -263.927614 29.390364 BFGS: 275 13:50:52 -264.817977 30.361988 BFGS: 276 13:50:52 -265.718105 31.412963 BFGS: 277 13:50:52 -266.585960 32.339238 BFGS: 278 13:50:52 -267.302014 32.986640 BFGS: 279 13:50:52 -267.885662 33.473121 BFGS: 280 13:50:52 -268.419348 33.924922 BFGS: 281 13:50:52 -268.933636 34.368130 BFGS: 282 13:50:52 -269.429457 34.796115 BFGS: 283 13:50:52 -269.893864 35.237809 BFGS: 284 13:50:52 -270.443017 35.653635 BFGS: 285 13:50:52 -270.961182 36.038403 BFGS: 286 13:50:52 -271.474704 36.422209 BFGS: 287 13:50:52 -271.979955 36.768751 BFGS: 288 13:50:52 -272.479850 37.078387 BFGS: 289 13:50:52 -272.975925 37.349419 BFGS: 290 13:50:52 -273.469199 37.576230 BFGS: 291 13:50:52 -273.962840 37.772089 BFGS: 292 13:50:52 -274.456469 38.322635 BFGS: 293 13:50:53 -274.946218 38.892928 BFGS: 294 13:50:53 -275.431136 39.448033 BFGS: 295 13:50:53 -275.906461 39.954753 BFGS: 296 13:50:53 -276.373095 40.422239 BFGS: 297 13:50:53 -276.830706 40.829733 BFGS: 298 13:50:53 -277.279668 41.165177 BFGS: 299 13:50:53 -277.723000 41.427701 BFGS: 300 13:50:53 -278.162002 41.600334 BFGS: 301 13:50:53 -278.600549 41.701544 BFGS: 302 13:50:53 -279.039355 41.716928 BFGS: 303 13:50:53 -279.481157 41.667791 BFGS: 304 13:50:53 -279.925601 41.540376 BFGS: 305 13:50:53 -280.377387 41.360624 BFGS: 306 13:50:53 -280.837550 41.125443 BFGS: 307 13:50:53 -281.308845 40.857783 BFGS: 308 13:50:53 -281.791420 40.541428 BFGS: 309 13:50:53 -282.288391 40.213150 BFGS: 310 13:50:53 -282.799144 39.853606 BFGS: 311 13:50:53 -283.321719 39.437392 BFGS: 312 13:50:53 -283.865495 39.016854 BFGS: 313 13:50:53 -284.422671 38.560808 BFGS: 314 13:50:53 -284.993211 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2.310113 BFGS: 635 13:51:08 -460.059517 2.262343 BFGS: 636 13:51:08 -460.105419 2.093139 BFGS: 637 13:51:08 -460.144885 1.846397 BFGS: 638 13:51:08 -460.176473 1.585649 BFGS: 639 13:51:08 -460.194897 1.350356 BFGS: 640 13:51:08 -460.199261 1.298862 BFGS: 641 13:51:08 -460.202164 1.263907 BFGS: 642 13:51:08 -460.203060 1.268018 BFGS: 643 13:51:08 -460.204671 1.286492 BFGS: 644 13:51:08 -460.205321 1.297968 BFGS: 645 13:51:08 -460.207965 1.330330 BFGS: 646 13:51:08 -460.211460 1.347710 BFGS: 647 13:51:08 -460.219206 1.331237 BFGS: 648 13:51:08 -460.232232 1.242143 BFGS: 649 13:51:08 -460.254298 1.015104 BFGS: 650 13:51:09 -460.281111 0.670481 BFGS: 651 13:51:09 -460.300997 0.363288 BFGS: 652 13:51:09 -460.308129 0.256889 BFGS: 653 13:51:09 -460.309776 0.265772 BFGS: 654 13:51:09 -460.310352 0.287341 BFGS: 655 13:51:09 -460.310701 0.305199 BFGS: 656 13:51:09 -460.310887 0.311128 BFGS: 657 13:51:09 -460.311022 0.311311 BFGS: 658 13:51:09 -460.311071 0.308689 BFGS: 659 13:51:09 -460.311142 0.297344 BFGS: 660 13:51:09 -460.311167 0.294942 BFGS: 661 13:51:09 -460.311269 0.284733 BFGS: 662 13:51:09 -460.311420 0.277662 BFGS: 663 13:51:09 -460.311852 0.262725 BFGS: 664 13:51:09 -460.312763 0.245143 BFGS: 665 13:51:09 -460.314570 0.223145 BFGS: 666 13:51:09 -460.316941 0.213183 BFGS: 667 13:51:09 -460.318642 0.223615 BFGS: 668 13:51:09 -460.319216 0.239696 BFGS: 669 13:51:09 -460.319372 0.245895 BFGS: 670 13:51:09 -460.319451 0.252609 BFGS: 671 13:51:09 -460.319487 0.252941 BFGS: 672 13:51:10 -460.319573 0.254565 BFGS: 673 13:51:10 -460.319617 0.253022 BFGS: 674 13:51:10 -460.319823 0.245192 BFGS: 675 13:51:10 -460.320103 0.232096 BFGS: 676 13:51:10 -460.320494 0.213233 BFGS: 677 13:51:10 -460.320737 0.203478 BFGS: 678 13:51:10 -460.320819 0.205917 BFGS: 679 13:51:10 -460.320843 0.210349 BFGS: 680 13:51:10 -460.320856 0.214433 BFGS: 681 13:51:10 -460.320861 0.216167 BFGS: 682 13:51:10 -460.320868 0.218137 BFGS: 683 13:51:10 -460.320871 0.219019 BFGS: 684 13:51:10 -460.320882 0.220795 BFGS: 685 13:51:10 -460.320904 0.223154 BFGS: 686 13:51:10 -460.320965 0.227417 BFGS: 687 13:51:10 -460.321120 0.234574 BFGS: 688 13:51:10 -460.321527 0.247553 BFGS: 689 13:51:10 -460.322595 0.271887 BFGS: 690 13:51:10 -460.325335 0.318466 BFGS: 691 13:51:10 -460.328681 0.359402 BFGS: 692 13:51:10 -460.332560 0.398495 BFGS: 693 13:51:11 -460.336968 0.435863 BFGS: 694 13:51:11 -460.343319 0.458396 BFGS: 695 13:51:11 -460.350869 0.488520 BFGS: 696 13:51:11 -460.360246 0.510375 BFGS: 697 13:51:11 -460.370895 0.531755 BFGS: 698 13:51:11 -460.382985 0.551483 BFGS: 699 13:51:11 -460.396572 0.567629 BFGS: 700 13:51:11 -460.411508 0.582829 BFGS: 701 13:51:11 -460.427726 0.596175 BFGS: 702 13:51:11 -460.445099 0.608485 BFGS: 703 13:51:11 -460.463671 0.619632 BFGS: 704 13:51:11 -460.483492 0.629816 BFGS: 705 13:51:11 -460.504643 0.639223 BFGS: 706 13:51:11 -460.527563 0.647832 BFGS: 707 13:51:11 -460.552468 0.655488 BFGS: 708 13:51:11 -460.579481 0.662191 BFGS: 709 13:51:11 -460.608918 0.668987 BFGS: 710 13:51:11 -460.640344 0.674649 BFGS: 711 13:51:11 -460.673829 0.680055 BFGS: 712 13:51:11 -460.709964 0.685235 BFGS: 713 13:51:11 -460.749898 0.690969 BFGS: 714 13:51:12 -460.793780 0.697909 BFGS: 715 13:51:12 -460.840738 0.704201 BFGS: 716 13:51:12 -460.890723 0.709225 BFGS: 717 13:51:12 -460.943579 0.714168 BFGS: 718 13:51:12 -460.999730 0.719604 BFGS: 719 13:51:12 -461.059416 0.725339 BFGS: 720 13:51:12 -461.122882 0.731968 BFGS: 721 13:51:12 -461.190168 0.739090 BFGS: 722 13:51:12 -461.261265 0.746395 BFGS: 723 13:51:12 -461.336865 0.754229 BFGS: 724 13:51:12 -461.416609 0.763096 BFGS: 725 13:51:12 -461.500834 0.774555 BFGS: 726 13:51:12 -461.589832 0.802798 BFGS: 727 13:51:12 -461.682990 0.830597 BFGS: 728 13:51:12 -461.780137 0.857863 BFGS: 729 13:51:12 -461.881565 0.885745 BFGS: 730 13:51:12 -461.987138 0.914352 BFGS: 731 13:51:12 -462.097093 0.946774 BFGS: 732 13:51:12 -462.210919 0.978861 BFGS: 733 13:51:12 -462.328525 1.011970 BFGS: 734 13:51:12 -462.449657 1.045718 BFGS: 735 13:51:13 -462.574212 1.081072 BFGS: 736 13:51:13 -462.701692 1.117891 BFGS: 737 13:51:13 -462.832555 1.154238 BFGS: 738 13:51:13 -462.966976 1.192578 BFGS: 739 13:51:13 -463.103924 1.229382 BFGS: 740 13:51:13 -463.244322 1.267621 BFGS: 741 13:51:13 -463.388013 1.306222 BFGS: 742 13:51:13 -463.534941 1.345554 BFGS: 743 13:51:13 -463.685297 1.383778 BFGS: 744 13:51:13 -463.839499 1.421745 BFGS: 745 13:51:13 -463.998262 1.459227 BFGS: 746 13:51:13 -464.162089 1.495324 BFGS: 747 13:51:13 -464.332526 1.529774 BFGS: 748 13:51:13 -464.513601 1.562576 BFGS: 749 13:51:13 -464.716102 1.595225 BFGS: 750 13:51:13 -464.930778 1.626722 BFGS: 751 13:51:13 -465.162744 1.656891 BFGS: 752 13:51:13 -465.422451 1.687387 BFGS: 753 13:51:13 -465.695059 1.712541 BFGS: 754 13:51:13 -465.954612 1.722466 BFGS: 755 13:51:13 -466.215225 1.710868 BFGS: 756 13:51:14 -466.485222 2.299781 BFGS: 757 13:51:14 -466.759175 2.798037 BFGS: 758 13:51:14 -467.040403 3.190210 BFGS: 759 13:51:14 -467.326262 3.478450 BFGS: 760 13:51:14 -467.616969 3.634052 BFGS: 761 13:51:14 -467.897704 3.645082 BFGS: 762 13:51:14 -468.157167 3.500241 BFGS: 763 13:51:14 -468.393154 3.197359 BFGS: 764 13:51:14 -468.599516 2.729036 BFGS: 765 13:51:14 -468.761005 2.089267 BFGS: 766 13:51:14 -468.866077 1.257541 BFGS: 767 13:51:14 -468.902614 0.906490 BFGS: 768 13:51:14 -468.907392 0.863131 BFGS: 769 13:51:14 -468.912834 0.915113 BFGS: 770 13:51:14 -468.913934 0.943181 BFGS: 771 13:51:14 -468.915399 1.035224 BFGS: 772 13:51:14 -468.916796 1.113249 BFGS: 773 13:51:14 -468.918388 1.180576 BFGS: 774 13:51:14 -468.919616 1.200322 BFGS: 775 13:51:14 -468.920228 1.179920 BFGS: 776 13:51:14 -468.920487 1.155260 BFGS: 777 13:51:15 -468.920613 1.135304 BFGS: 778 13:51:15 -468.920667 1.125551 BFGS: 779 13:51:15 -468.920691 1.119035 BFGS: 780 13:51:15 -468.920699 1.118692 BFGS: 781 13:51:15 -468.920709 1.120190 BFGS: 782 13:51:15 -468.920713 1.121529 BFGS: 783 13:51:15 -468.920729 1.126272 BFGS: 784 13:51:15 -468.920757 1.131589 BFGS: 785 13:51:15 -468.920836 1.141166 BFGS: 786 13:51:15 -468.921029 1.155223 BFGS: 787 13:51:15 -468.921539 1.177079 BFGS: 788 13:51:15 -468.922847 1.208801 BFGS: 789 13:51:15 -468.926215 1.251460 BFGS: 790 13:51:15 -468.934647 1.296771 BFGS: 791 13:51:15 -468.954524 1.309577 BFGS: 792 13:51:15 -468.990459 1.216212 BFGS: 793 13:51:15 -469.031536 1.020301 BFGS: 794 13:51:15 -469.071139 0.753839 BFGS: 795 13:51:15 -469.104098 0.411329 BFGS: 796 13:51:15 -469.119603 0.067315 BFGS: 797 13:51:15 -469.120195 0.029724 BFGS: 798 13:51:16 -469.120314 0.004832 BFGS: 799 13:51:16 -469.120314 0.002723 BFGS: 800 13:51:16 -469.120315 0.000472 BFGS: 801 13:51:16 -469.120315 0.000164 BFGS: 802 13:51:16 -469.120315 0.000021 BFGS: 803 13:51:16 -469.120315 0.000010 BFGS: 804 13:51:16 -469.120315 0.000002 BFGS: 805 13:51:16 -469.120315 0.000001 BFGS: 806 13:51:16 -469.120315 0.000000 BFGS: 807 13:51:16 -469.120315 0.000000 BFGS: 808 13:51:16 -469.120315 0.000000 BFGS: 809 13:51:16 -469.120315 0.000000 BFGS: 810 13:51:16 -469.120315 0.000000 BFGS: 811 13:51:16 -469.120315 0.000000 BFGS: 812 13:51:16 -469.120315 0.000000 Minimization converged after 812 steps. Maximum force component: 1.0611626509851985e-08 eV/Angstrom Maximum stress component: 2.1927173419456508e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 8.14618577e-02] [0.00000000e+00 0.00000000e+00 9.76908212e-01] [0.00000000e+00 0.00000000e+00 8.75121567e-01] [0.00000000e+00 0.00000000e+00 7.73384702e-01] [0.00000000e+00 0.00000000e+00 6.68669585e-01] [0.00000000e+00 0.00000000e+00 5.62009804e-01] [0.00000000e+00 0.00000000e+00 3.88812129e-01] [0.00000000e+00 0.00000000e+00 2.86379829e-01] [0.00000000e+00 0.00000000e+00 1.82975072e-01] [3.33333333e-01 6.66666667e-01 6.83245026e-01] [3.33333333e-01 6.66666667e-01 8.48054962e-01] [3.33333333e-01 6.66666667e-01 1.08707690e-01] [3.33333333e-01 6.66666667e-01 9.57788993e-01] [3.33333333e-01 6.66666667e-01 5.80914778e-01] [3.33333333e-01 6.66666667e-01 2.68305526e-01] [3.33333333e-01 6.66666667e-01 4.78976893e-01] [3.33333333e-01 6.66666667e-01 3.74302223e-01] [6.66666667e-01 3.33333333e-01 8.62264645e-01] [6.66666667e-01 3.33333333e-01 9.50273599e-02] [6.66666667e-01 3.33333333e-01 2.00945071e-01] [6.66666667e-01 3.33333333e-01 3.59451899e-01] [6.66666667e-01 3.33333333e-01 4.61885659e-01] [6.66666667e-01 3.33333333e-01 6.53837976e-01] [6.66666667e-01 3.33333333e-01 7.56044770e-01] [0.00000000e+00 0.00000000e+00 8.25227421e-01] [0.00000000e+00 0.00000000e+00 2.35798957e-01] [0.00000000e+00 0.00000000e+00 3.38342061e-01] [3.01745276e-30 1.72189261e-29 1.31490632e-01] [0.00000000e+00 0.00000000e+00 5.02722873e-01] [0.00000000e+00 0.00000000e+00 2.91998799e-02] [0.00000000e+00 0.00000000e+00 6.15818498e-01] [0.00000000e+00 0.00000000e+00 9.26472035e-01] [0.00000000e+00 5.16567782e-29 7.22369592e-01] [3.33333333e-01 6.66666667e-01 6.32795094e-01] [3.33333333e-01 6.66666667e-01 9.00588240e-01] [3.33333333e-01 6.66666667e-01 5.30478683e-01] [3.33333333e-01 6.66666667e-01 4.27943184e-01] [3.33333333e-01 6.66666667e-01 7.91805572e-01] [3.33333333e-01 6.66666667e-01 2.16114543e-01] [3.33333333e-01 6.66666667e-01 5.62864962e-02] [3.33333333e-01 6.66666667e-01 3.21619219e-01] [6.66666667e-01 3.33333333e-01 7.04364854e-01] [6.66666667e-01 3.33333333e-01 5.98687373e-01] [6.66666667e-01 3.33333333e-01 1.55071770e-05] [6.66666667e-01 3.33333333e-01 1.49603420e-01] [6.66666667e-01 3.33333333e-01 8.09342019e-01] [6.66666667e-01 3.33333333e-01 4.10029036e-01] [6.66666667e-01 3.33333333e-01 3.04234547e-01]] cellpar = Cell([[3.3856629002045118, 1.961921202779371e-17, 3.3251175308344105e-15], [-1.6928314501022559, 2.932070080227613, 1.633419797853969e-14], [4.763386613665292e-14, 4.544581945019397e-13, 41.379845580996204]]) forces = [[-2.85731508e-24 -2.72606521e-23 -2.48216797e-09] [ 1.01164909e-24 9.65179303e-24 8.78826061e-10] [ 8.37435186e-24 7.98967864e-23 7.27485327e-09] [-2.11895909e-24 -2.02162537e-23 -1.84075338e-09] [-3.70173736e-24 -3.53169921e-23 -3.21572303e-09] [-1.31469739e-24 -1.25442577e-23 -1.14218506e-09] [ 3.28855643e-24 3.13749762e-23 2.85679010e-09] [ 1.67011497e-24 1.59339877e-23 1.45083961e-09] [-1.35251147e-24 -1.29038428e-23 -1.17493540e-09] [-1.59766184e-24 -1.52403657e-23 -1.38770112e-09] [-1.60750946e-24 -1.53366902e-23 -1.39645380e-09] [ 1.80772393e-24 1.72468670e-23 1.57038140e-09] [ 2.14674339e-24 2.04813341e-23 1.86488978e-09] [ 2.08428301e-24 1.98854213e-23 1.81063004e-09] [ 7.39248453e-25 7.05291307e-24 6.42189881e-10] [-2.67481882e-24 -2.55195186e-23 -2.32363230e-09] [ 7.06631012e-25 6.74172139e-24 6.13854901e-10] [-4.74344119e-25 -4.52555271e-24 -4.12065784e-10] [-9.53829376e-25 -9.09778344e-24 -8.28399721e-10] [ 3.60642455e-25 3.44076457e-24 3.13292418e-10] [-7.02259785e-24 -6.70001702e-23 -6.10057588e-09] [ 2.70189356e-24 2.57778293e-23 2.34715230e-09] [ 1.71917334e-24 1.64008506e-23 1.49335793e-09] [ 4.14219700e-24 3.95191629e-23 3.59834387e-09] [-2.50951388e-24 -2.39424015e-23 -2.18003083e-09] [ 8.10900234e-25 7.73651787e-24 7.04434244e-10] [ 1.44639364e-24 1.37995401e-23 1.25649145e-09] [-9.68774793e-25 -9.24274427e-24 -8.41580888e-10] [-1.47856866e-24 -1.41065108e-23 -1.28444210e-09] [ 8.23378145e-24 7.85555046e-23 7.15272648e-09] [ 5.03021111e-25 4.79914994e-24 4.36977671e-10] [-1.22154346e-23 -1.16543224e-22 -1.06116265e-08] [-5.69251734e-25 -5.43088511e-24 -4.94500265e-10] [ 3.73242319e-25 3.55978961e-24 3.24139007e-10] [ 1.40906637e-25 1.34434135e-24 1.22406501e-10] [ 1.36900373e-25 1.30626721e-24 1.18938608e-10] [ 1.73876430e-25 1.65889471e-24 1.51047572e-10] [ 2.28774450e-24 2.18265767e-23 1.98737834e-09] [-2.30096074e-24 -2.19526683e-23 -1.99885938e-09] [-2.28004358e-24 -2.17531049e-23 -1.98068850e-09] [ 7.87638696e-26 7.51458760e-25 6.84226796e-11] [ 1.87787872e-24 1.79161895e-23 1.63132531e-09] [ 2.39671113e-24 2.28661896e-23 2.08203836e-09] [ 6.17068222e-25 5.88723387e-24 5.36051130e-10] [ 1.58287006e-24 1.51016142e-23 1.37504939e-09] [-2.37349433e-24 -2.26446862e-23 -2.06186978e-09] [-2.89790959e-24 -2.76479502e-23 -2.51743268e-09] [ 1.85655153e-24 1.77127141e-23 1.61279824e-09]] stress = [ 2.19271734e-11 2.19271734e-11 -1.02946484e-11 -1.73226193e-25 -2.27578765e-26 -6.06219362e-27] energy per atom = -9.773339889863216 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.07291606] [0. 0. 0.7812496 ] [0. 0. 0.69790364] [0. 0. 0.90623607] [0. 0. 0.98956427] [0. 0. 0.57291698] [0. 0. 0.44791571] [0. 0. 0.32293364] [0. 0. 0.19791794] [0.33333333 0.66666667 0.73959735] [0.33333333 0.66666667 0.2812349 ] [0.33333333 0.66666667 0.36457788] [0.33333333 0.66666667 0.4895782 ] [0.33333333 0.66666667 0.15624984] [0.33333333 0.66666667 0.6145802 ] [0.33333333 0.66666667 0.03126623] [0.33333333 0.66666667 0.86458192] [0.66666667 0.33333333 0.11457949] [0.66666667 0.33333333 0.23958047] [0.66666667 0.33333333 0.82291893] [0.66666667 0.33333333 0.40624794] [0.66666667 0.33333333 0.5312483 ] [0.66666667 0.33333333 0.94793601] [0.66666667 0.33333333 0.65625064] [0. 0. 0.41667189] [0. 0. 0.29167061] [0. 0. 0.54167149] [0. 0. 0.16666908] [0. 0. 0.04166916] [0. 0. 0.66666819] [0. 0. 0.75000033] [0. 0. 0.87499746] [0. 0. 0.95833282] [0.33333333 0.66666667 0. ] [0.33333333 0.66666667 0.83332895] [0.33333333 0.66666667 0.12500002] [0.33333333 0.66666667 0.7083312 ] [0.33333333 0.66666667 0.249998 ] [0.33333333 0.66666667 0.33333308] [0.33333333 0.66666667 0.58333162] [0.33333333 0.66666667 0.45833309] [0.66666667 0.33333333 0.50000232] [0.66666667 0.33333333 0.37500146] [0.66666667 0.33333333 0.62500063] [0.66666667 0.33333333 0.2083327 ] [0.66666667 0.33333333 0.08333332] [0.66666667 0.33333333 0.79166967] [0.66666667 0.33333333 0.91667016]] spacegroup = 156 cell = [[3.7986, 0, 0], [-1.8993, 3.2896840988156, 0], [0, 0, 74.4833]] ========================================= Step Time Energy fmax BFGS: 0 13:51:20 -139.395818 3.228499 BFGS: 1 13:51:20 -139.837971 3.217440 BFGS: 2 13:51:20 -140.315738 3.205125 BFGS: 3 13:51:20 -140.791764 3.192398 BFGS: 4 13:51:20 -141.265945 3.179209 BFGS: 5 13:51:20 -141.738178 3.165515 BFGS: 6 13:51:20 -142.208361 3.151278 BFGS: 7 13:51:20 -142.676391 3.136467 BFGS: 8 13:51:20 -143.142168 3.121055 BFGS: 9 13:51:20 -143.605590 3.105017 BFGS: 10 13:51:20 -144.066555 3.088331 BFGS: 11 13:51:20 -144.524957 3.070978 BFGS: 12 13:51:20 -144.980693 3.052939 BFGS: 13 13:51:21 -145.433656 3.034196 BFGS: 14 13:51:21 -145.883736 3.014733 BFGS: 15 13:51:21 -146.331898 3.009713 BFGS: 16 13:51:21 -146.780111 2.995406 BFGS: 17 13:51:21 -147.224742 2.973818 BFGS: 18 13:51:21 -147.666075 2.952177 BFGS: 19 13:51:21 -148.104055 2.930303 BFGS: 20 13:51:21 -148.538411 2.906482 BFGS: 21 13:51:21 -148.969075 2.881765 BFGS: 22 13:51:21 -149.395926 2.856158 BFGS: 23 13:51:21 -149.818839 2.829656 BFGS: 24 13:51:21 -150.237685 2.802250 BFGS: 25 13:51:21 -150.652330 2.773929 BFGS: 26 13:51:21 -151.062637 2.744675 BFGS: 27 13:51:21 -151.468466 2.714474 BFGS: 28 13:51:21 -151.869673 2.683305 BFGS: 29 13:51:21 -152.266113 2.651150 BFGS: 30 13:51:21 -152.657636 2.617990 BFGS: 31 13:51:21 -153.044090 2.583805 BFGS: 32 13:51:21 -153.425319 2.548573 BFGS: 33 13:51:21 -153.801164 2.512274 BFGS: 34 13:51:21 -154.171464 2.474886 BFGS: 35 13:51:21 -154.536054 2.436388 BFGS: 36 13:51:21 -154.894765 2.396757 BFGS: 37 13:51:21 -155.247438 2.356245 BFGS: 38 13:51:21 -155.593894 2.314283 BFGS: 39 13:51:21 -155.933947 2.271119 BFGS: 40 13:51:21 -156.267414 2.226730 BFGS: 41 13:51:21 -156.594110 2.181092 BFGS: 42 13:51:22 -156.913844 2.134180 BFGS: 43 13:51:22 -157.226424 2.085968 BFGS: 44 13:51:22 -157.531653 2.036431 BFGS: 45 13:51:22 -157.829332 1.985544 BFGS: 46 13:51:22 -158.119254 1.933280 BFGS: 47 13:51:22 -158.401213 1.879613 BFGS: 48 13:51:22 -158.674995 1.824516 BFGS: 49 13:51:22 -158.940395 1.768198 BFGS: 50 13:51:22 -159.197287 1.710945 BFGS: 51 13:51:22 -159.445400 1.651552 BFGS: 52 13:51:22 -159.684438 1.590511 BFGS: 53 13:51:22 -159.914176 1.527871 BFGS: 54 13:51:22 -160.134379 1.463624 BFGS: 55 13:51:22 -160.344807 1.397747 BFGS: 56 13:51:22 -160.545216 1.330212 BFGS: 57 13:51:22 -160.735355 1.260989 BFGS: 58 13:51:22 -160.914971 1.190051 BFGS: 59 13:51:22 -161.083806 1.117367 BFGS: 60 13:51:22 -161.241600 1.042908 BFGS: 61 13:51:22 -161.388085 0.966646 BFGS: 62 13:51:22 -161.522994 0.888552 BFGS: 63 13:51:22 -161.646053 0.808601 BFGS: 64 13:51:22 -161.757034 0.727169 BFGS: 65 13:51:22 -161.855675 0.643606 BFGS: 66 13:51:22 -161.941633 0.557962 BFGS: 67 13:51:22 -162.014626 0.470358 BFGS: 68 13:51:22 -162.074375 0.380815 BFGS: 69 13:51:23 -162.120605 0.289347 BFGS: 70 13:51:23 -162.153051 0.196008 BFGS: 71 13:51:23 -162.171479 0.100950 BFGS: 72 13:51:23 -162.176027 0.022470 BFGS: 73 13:51:23 -162.176045 0.024170 BFGS: 74 13:51:23 -162.176193 0.033939 BFGS: 75 13:51:23 -162.176502 0.049109 BFGS: 76 13:51:23 -162.177592 0.091340 BFGS: 77 13:51:23 -162.179780 0.155122 BFGS: 78 13:51:23 -162.181761 0.222819 BFGS: 79 13:51:23 -162.183791 0.290919 BFGS: 80 13:51:23 -162.186147 0.360723 BFGS: 81 13:51:23 -162.189149 0.429839 BFGS: 82 13:51:23 -162.193094 0.500897 BFGS: 83 13:51:23 -162.198383 0.570584 BFGS: 84 13:51:23 -162.205320 0.639569 BFGS: 85 13:51:23 -162.214232 0.707205 BFGS: 86 13:51:23 -162.225437 0.773861 BFGS: 87 13:51:23 -162.239254 0.839347 BFGS: 88 13:51:23 -162.256018 0.903842 BFGS: 89 13:51:23 -162.276046 0.966976 BFGS: 90 13:51:23 -162.299653 1.028665 BFGS: 91 13:51:23 -162.327167 1.089115 BFGS: 92 13:51:23 -162.358913 1.148486 BFGS: 93 13:51:23 -162.395245 1.206814 BFGS: 94 13:51:23 -162.436538 1.264372 BFGS: 95 13:51:23 -162.483202 1.321087 BFGS: 96 13:51:24 -162.535691 1.377183 BFGS: 97 13:51:24 -162.594532 1.432887 BFGS: 98 13:51:24 -162.660337 1.488540 BFGS: 99 13:51:24 -162.733838 1.543692 BFGS: 100 13:51:24 -162.815972 1.598979 BFGS: 101 13:51:24 -162.907866 1.654679 BFGS: 102 13:51:24 -163.010984 1.711562 BFGS: 103 13:51:24 -163.127299 1.768957 BFGS: 104 13:51:24 -163.259341 1.828283 BFGS: 105 13:51:24 -163.410699 1.889213 BFGS: 106 13:51:24 -163.586430 1.954303 BFGS: 107 13:51:24 -163.793524 2.020906 BFGS: 108 13:51:24 -164.041854 2.093242 BFGS: 109 13:51:24 -164.344964 2.168788 BFGS: 110 13:51:24 -164.721167 2.249924 BFGS: 111 13:51:24 -165.194424 2.342537 BFGS: 112 13:51:24 -165.793651 2.857183 BFGS: 113 13:51:24 -166.550147 3.449229 BFGS: 114 13:51:24 -167.493242 4.095931 BFGS: 115 13:51:24 -168.579917 4.727379 BFGS: 116 13:51:24 -169.767740 5.342737 BFGS: 117 13:51:24 -171.054511 5.927952 BFGS: 118 13:51:24 -172.436853 6.433216 BFGS: 119 13:51:24 -173.910560 6.853747 BFGS: 120 13:51:24 -175.475534 7.183177 BFGS: 121 13:51:24 -177.102883 7.423456 BFGS: 122 13:51:24 -178.800401 7.583792 BFGS: 123 13:51:24 -180.579762 7.662646 BFGS: 124 13:51:25 -182.367474 7.680503 BFGS: 125 13:51:25 -183.988420 7.627695 BFGS: 126 13:51:25 -185.448854 7.550759 BFGS: 127 13:51:25 -186.784690 7.468624 BFGS: 128 13:51:25 -188.049044 7.554481 BFGS: 129 13:51:25 -189.312681 7.629666 BFGS: 130 13:51:25 -191.106195 7.560171 BFGS: 131 13:51:25 -192.595408 7.454684 BFGS: 132 13:51:25 -194.258196 7.242110 BFGS: 133 13:51:25 -195.803689 6.957133 BFGS: 134 13:51:25 -197.369040 6.588467 BFGS: 135 13:51:25 -198.945504 6.150275 BFGS: 136 13:51:25 -200.395452 5.721516 BFGS: 137 13:51:25 -201.723044 5.440474 BFGS: 138 13:51:25 -202.959727 5.974961 BFGS: 139 13:51:25 -204.139361 6.431952 BFGS: 140 13:51:25 -205.302018 6.808558 BFGS: 141 13:51:25 -206.449677 7.092090 BFGS: 142 13:51:25 -207.586585 7.290498 BFGS: 143 13:51:25 -208.729001 7.415868 BFGS: 144 13:51:25 -209.881655 7.476811 BFGS: 145 13:51:25 -211.033324 7.453949 BFGS: 146 13:51:25 -212.170058 7.347665 BFGS: 147 13:51:25 -213.282879 7.149617 BFGS: 148 13:51:25 -214.371938 6.855393 BFGS: 149 13:51:25 -215.446964 6.465315 BFGS: 150 13:51:25 -216.524586 5.983246 BFGS: 151 13:51:26 -217.626845 5.415292 BFGS: 152 13:51:26 -218.776479 4.771425 BFGS: 153 13:51:26 -219.984038 4.936893 BFGS: 154 13:51:26 -221.209200 5.796405 BFGS: 155 13:51:26 -222.390544 6.531792 BFGS: 156 13:51:26 -223.537281 7.081888 BFGS: 157 13:51:26 -224.654934 7.396033 BFGS: 158 13:51:26 -225.752586 7.438738 BFGS: 159 13:51:26 -226.793136 7.172788 BFGS: 160 13:51:26 -227.740339 6.672114 BFGS: 161 13:51:26 -228.605596 6.034918 BFGS: 162 13:51:26 -229.396658 5.357488 BFGS: 163 13:51:26 -230.124053 4.964292 BFGS: 164 13:51:26 -230.796152 4.803743 BFGS: 165 13:51:26 -231.420887 4.616711 BFGS: 166 13:51:26 -232.004816 4.408158 BFGS: 167 13:51:26 -232.553173 4.187145 BFGS: 168 13:51:26 -233.071072 3.955166 BFGS: 169 13:51:26 -233.563793 3.718303 BFGS: 170 13:51:26 -234.037234 3.477651 BFGS: 171 13:51:26 -234.497191 3.234376 BFGS: 172 13:51:26 -234.949136 3.201187 BFGS: 173 13:51:26 -235.395555 3.348782 BFGS: 174 13:51:26 -235.839088 3.497104 BFGS: 175 13:51:26 -236.276783 3.628832 BFGS: 176 13:51:26 -236.703754 3.715321 BFGS: 177 13:51:27 -237.112520 3.717454 BFGS: 178 13:51:27 -237.498448 3.597796 BFGS: 179 13:51:27 -237.856548 3.299504 BFGS: 180 13:51:27 -238.183494 2.954240 BFGS: 181 13:51:27 -238.482620 3.057879 BFGS: 182 13:51:27 -238.766151 3.179164 BFGS: 183 13:51:27 -239.049916 3.323727 BFGS: 184 13:51:27 -239.342581 3.485865 BFGS: 185 13:51:27 -239.645133 3.651000 BFGS: 186 13:51:27 -239.954220 3.803540 BFGS: 187 13:51:27 -240.265119 3.936682 BFGS: 188 13:51:27 -240.588410 4.050543 BFGS: 189 13:51:27 -240.932677 4.136611 BFGS: 190 13:51:27 -241.312149 4.201327 BFGS: 191 13:51:27 -241.752567 4.561858 BFGS: 192 13:51:27 -242.297493 5.633181 BFGS: 193 13:51:27 -242.842390 6.689094 BFGS: 194 13:51:27 -243.378887 7.611945 BFGS: 195 13:51:27 -243.923115 8.392126 BFGS: 196 13:51:27 -244.482256 9.029535 BFGS: 197 13:51:27 -245.055700 9.527568 BFGS: 198 13:51:27 -245.638488 9.887885 BFGS: 199 13:51:27 -246.224135 10.123347 BFGS: 200 13:51:27 -246.805666 10.245962 BFGS: 201 13:51:28 -247.375615 10.267845 BFGS: 202 13:51:28 -247.928051 10.196185 BFGS: 203 13:51:28 -248.514126 10.050231 BFGS: 204 13:51:28 -249.160974 9.830289 BFGS: 205 13:51:28 -249.835559 9.523562 BFGS: 206 13:51:28 -250.532680 9.132998 BFGS: 207 13:51:28 -251.254509 8.666973 BFGS: 208 13:51:28 -252.002470 8.125117 BFGS: 209 13:51:28 -252.758273 7.569476 BFGS: 210 13:51:28 -253.507864 7.826234 BFGS: 211 13:51:28 -254.227317 8.220997 BFGS: 212 13:51:28 -254.813105 8.615464 BFGS: 213 13:51:28 -255.475624 8.687815 BFGS: 214 13:51:28 -256.083330 8.704098 BFGS: 215 13:51:28 -256.652081 8.640948 BFGS: 216 13:51:28 -257.202539 8.518984 BFGS: 217 13:51:28 -257.742277 8.354633 BFGS: 218 13:51:28 -258.270596 8.160584 BFGS: 219 13:51:28 -258.789975 7.950598 BFGS: 220 13:51:28 -259.305580 7.734932 BFGS: 221 13:51:28 -259.819440 7.520767 BFGS: 222 13:51:28 -260.334457 7.312475 BFGS: 223 13:51:28 -260.854684 7.117452 BFGS: 224 13:51:28 -261.384632 6.942087 BFGS: 225 13:51:29 -261.925968 6.788247 BFGS: 226 13:51:29 -262.478216 6.654462 BFGS: 227 13:51:29 -263.034957 6.838799 BFGS: 228 13:51:29 -263.602596 7.121386 BFGS: 229 13:51:29 -264.175137 7.388683 BFGS: 230 13:51:29 -264.745513 7.635955 BFGS: 231 13:51:29 -265.320077 7.853762 BFGS: 232 13:51:29 -265.894896 8.039096 BFGS: 233 13:51:29 -266.469038 8.187131 BFGS: 234 13:51:29 -267.042360 8.293955 BFGS: 235 13:51:29 -267.613739 8.356091 BFGS: 236 13:51:29 -268.174798 8.369490 BFGS: 237 13:51:29 -268.735460 8.342037 BFGS: 238 13:51:29 -269.286562 8.271735 BFGS: 239 13:51:29 -269.824745 8.163803 BFGS: 240 13:51:29 -270.347295 8.024511 BFGS: 241 13:51:29 -270.849816 7.860122 BFGS: 242 13:51:29 -271.325214 7.676463 BFGS: 243 13:51:29 -271.775038 7.480940 BFGS: 244 13:51:29 -272.233617 7.280542 BFGS: 245 13:51:29 -272.684248 7.078387 BFGS: 246 13:51:29 -273.163987 6.872064 BFGS: 247 13:51:29 -273.771165 6.654803 BFGS: 248 13:51:29 -274.397338 6.725159 BFGS: 249 13:51:30 -275.087687 6.789684 BFGS: 250 13:51:30 -275.858928 6.839183 BFGS: 251 13:51:30 -276.701167 6.891549 BFGS: 252 13:51:30 -277.530144 7.005247 BFGS: 253 13:51:30 -278.331965 7.168619 BFGS: 254 13:51:30 -279.176934 7.356536 BFGS: 255 13:51:30 -280.080742 7.554952 BFGS: 256 13:51:30 -281.035245 7.743751 BFGS: 257 13:51:30 -281.907241 7.896137 BFGS: 258 13:51:30 -282.763211 8.045786 BFGS: 259 13:51:30 -283.596284 8.186631 BFGS: 260 13:51:30 -284.415634 8.318847 BFGS: 261 13:51:30 -285.235739 8.445482 BFGS: 262 13:51:30 -286.082625 9.065722 BFGS: 263 13:51:30 -286.968115 9.733282 BFGS: 264 13:51:30 -287.863014 11.213093 BFGS: 265 13:51:30 -288.783262 12.871105 BFGS: 266 13:51:30 -289.736285 14.247784 BFGS: 267 13:51:30 -290.725640 15.389030 BFGS: 268 13:51:30 -291.746624 16.309424 BFGS: 269 13:51:30 -292.773245 16.987427 BFGS: 270 13:51:30 -293.810486 17.418176 BFGS: 271 13:51:30 -294.863112 17.603228 BFGS: 272 13:51:30 -295.925756 17.543421 BFGS: 273 13:51:31 -296.966097 17.251336 BFGS: 274 13:51:31 -297.974957 16.790506 BFGS: 275 13:51:31 -298.941869 16.218587 BFGS: 276 13:51:31 -299.862652 15.599655 BFGS: 277 13:51:31 -300.738100 14.968763 BFGS: 278 13:51:31 -301.574016 14.351251 BFGS: 279 13:51:31 -302.380848 13.758426 BFGS: 280 13:51:31 -303.169655 13.190809 BFGS: 281 13:51:31 -303.949351 12.645678 BFGS: 282 13:51:31 -304.732263 12.118456 BFGS: 283 13:51:31 -305.537808 11.588834 BFGS: 284 13:51:31 -306.378059 10.983105 BFGS: 285 13:51:31 -307.243813 10.213677 BFGS: 286 13:51:31 -308.116995 9.339128 BFGS: 287 13:51:31 -308.974057 8.426712 BFGS: 288 13:51:31 -309.827680 7.441306 BFGS: 289 13:51:31 -310.688070 7.481612 BFGS: 290 13:51:31 -311.500959 7.545147 BFGS: 291 13:51:31 -312.231319 7.627382 BFGS: 292 13:51:31 -312.909336 7.726180 BFGS: 293 13:51:31 -313.554064 7.839636 BFGS: 294 13:51:31 -314.177140 7.975172 BFGS: 295 13:51:31 -314.784019 8.110571 BFGS: 296 13:51:32 -315.367311 8.250792 BFGS: 297 13:51:32 -315.927087 8.393551 BFGS: 298 13:51:32 -316.466852 8.537767 BFGS: 299 13:51:32 -316.988704 8.681906 BFGS: 300 13:51:32 -317.493096 8.827199 BFGS: 301 13:51:32 -317.982042 8.973874 BFGS: 302 13:51:32 -318.457072 9.123971 BFGS: 303 13:51:32 -318.909459 9.283906 BFGS: 304 13:51:32 -319.342447 9.436919 BFGS: 305 13:51:32 -319.759948 9.591453 BFGS: 306 13:51:32 -320.165504 9.741353 BFGS: 307 13:51:32 -320.560676 9.876112 BFGS: 308 13:51:32 -320.978627 10.030164 BFGS: 309 13:51:32 -321.395435 10.169832 BFGS: 310 13:51:32 -321.818203 10.303929 BFGS: 311 13:51:32 -322.253155 10.433506 BFGS: 312 13:51:32 -322.704492 10.560728 BFGS: 313 13:51:32 -323.176090 10.979278 BFGS: 314 13:51:32 -323.670657 11.403534 BFGS: 315 13:51:32 -324.191811 11.790189 BFGS: 316 13:51:32 -324.742104 12.120047 BFGS: 317 13:51:32 -325.315410 12.374063 BFGS: 318 13:51:32 -325.924853 12.545173 BFGS: 319 13:51:32 -326.586409 12.627320 BFGS: 320 13:51:33 -327.296811 12.607888 BFGS: 321 13:51:33 -328.015577 12.476312 BFGS: 322 13:51:33 -328.635097 12.230653 BFGS: 323 13:51:33 -329.264454 11.981507 BFGS: 324 13:51:33 -329.903871 11.680786 BFGS: 325 13:51:33 -330.588187 11.309306 BFGS: 326 13:51:33 -331.315803 10.917386 BFGS: 327 13:51:33 -332.113490 10.451604 BFGS: 328 13:51:33 -332.979565 9.990495 BFGS: 329 13:51:33 -333.913176 9.462402 BFGS: 330 13:51:33 -334.857016 8.962063 BFGS: 331 13:51:33 -335.811723 8.419980 BFGS: 332 13:51:33 -336.785670 7.936030 BFGS: 333 13:51:33 -337.789702 8.151642 BFGS: 334 13:51:33 -338.792745 8.230075 BFGS: 335 13:51:33 -339.764100 8.155890 BFGS: 336 13:51:33 -340.688646 7.912334 BFGS: 337 13:51:33 -341.584185 7.498257 BFGS: 338 13:51:33 -342.472592 6.968903 BFGS: 339 13:51:33 -343.348096 6.406286 BFGS: 340 13:51:33 -344.172117 5.907064 BFGS: 341 13:51:33 -344.937281 5.884397 BFGS: 342 13:51:33 -345.661919 5.838809 BFGS: 343 13:51:33 -346.359126 5.770913 BFGS: 344 13:51:34 -347.037114 5.684294 BFGS: 345 13:51:34 -347.703285 5.653945 BFGS: 346 13:51:34 -348.362099 5.728761 BFGS: 347 13:51:34 -349.017770 5.786477 BFGS: 348 13:51:34 -349.673763 5.825260 BFGS: 349 13:51:34 -350.332193 5.838035 BFGS: 350 13:51:34 -350.995987 5.822228 BFGS: 351 13:51:34 -351.669360 5.767680 BFGS: 352 13:51:34 -352.360840 5.658004 BFGS: 353 13:51:34 -353.079565 5.462343 BFGS: 354 13:51:34 -353.829927 5.262879 BFGS: 355 13:51:34 -354.599126 5.388454 BFGS: 356 13:51:34 -355.344503 5.456297 BFGS: 357 13:51:34 -356.034044 5.421345 BFGS: 358 13:51:34 -356.668521 5.267915 BFGS: 359 13:51:34 -357.271957 5.110281 BFGS: 360 13:51:34 -357.865095 5.122146 BFGS: 361 13:51:34 -358.457593 5.095091 BFGS: 362 13:51:34 -359.056337 5.785762 BFGS: 363 13:51:34 -359.649307 6.274395 BFGS: 364 13:51:34 -360.220337 6.570876 BFGS: 365 13:51:34 -360.768500 6.680726 BFGS: 366 13:51:34 -361.296013 6.646845 BFGS: 367 13:51:35 -361.808307 6.509553 BFGS: 368 13:51:35 -362.314467 6.299477 BFGS: 369 13:51:35 -362.823637 6.044166 BFGS: 370 13:51:35 -363.343542 6.285692 BFGS: 371 13:51:35 -363.882621 6.770115 BFGS: 372 13:51:35 -364.446015 7.236702 BFGS: 373 13:51:35 -365.032702 7.700959 BFGS: 374 13:51:35 -365.622886 8.095065 BFGS: 375 13:51:35 -366.228452 8.431379 BFGS: 376 13:51:35 -366.870008 8.667720 BFGS: 377 13:51:35 -367.502706 8.813545 BFGS: 378 13:51:35 -368.144850 8.841798 BFGS: 379 13:51:35 -368.818649 8.823767 BFGS: 380 13:51:35 -369.494038 8.663867 BFGS: 381 13:51:35 -370.182190 8.501903 BFGS: 382 13:51:35 -370.880657 8.245878 BFGS: 383 13:51:35 -371.595049 8.015432 BFGS: 384 13:51:35 -372.320370 8.028365 BFGS: 385 13:51:35 -373.061754 8.685012 BFGS: 386 13:51:35 -373.811268 9.679113 BFGS: 387 13:51:35 -374.578772 10.449501 BFGS: 388 13:51:35 -375.350205 11.201395 BFGS: 389 13:51:35 -376.150381 11.571857 BFGS: 390 13:51:35 -376.938279 12.189781 BFGS: 391 13:51:36 -377.770981 11.997463 BFGS: 392 13:51:36 -378.562261 12.540018 BFGS: 393 13:51:36 -379.405778 12.027932 BFGS: 394 13:51:36 -380.222440 12.109226 BFGS: 395 13:51:36 -381.074471 11.582078 BFGS: 396 13:51:36 -381.928588 11.263912 BFGS: 397 13:51:36 -382.807685 10.678227 BFGS: 398 13:51:36 -383.706560 10.133080 BFGS: 399 13:51:36 -384.632449 9.475941 BFGS: 400 13:51:36 -385.586134 8.815869 BFGS: 401 13:51:36 -386.519959 8.141006 BFGS: 402 13:51:36 -387.414381 7.502447 BFGS: 403 13:51:36 -388.284578 6.876062 BFGS: 404 13:51:36 -389.143935 6.253088 BFGS: 405 13:51:36 -390.002216 5.633724 BFGS: 406 13:51:36 -390.876872 5.429201 BFGS: 407 13:51:36 -391.797404 5.223077 BFGS: 408 13:51:36 -392.690532 5.011190 BFGS: 409 13:51:36 -393.457880 4.798622 BFGS: 410 13:51:36 -394.160186 4.602761 BFGS: 411 13:51:36 -394.773982 4.381794 BFGS: 412 13:51:36 -395.371343 4.172078 BFGS: 413 13:51:36 -395.915135 4.357054 BFGS: 414 13:51:37 -396.436364 4.529039 BFGS: 415 13:51:37 -396.939576 4.617876 BFGS: 416 13:51:37 -397.434644 4.656164 BFGS: 417 13:51:37 -397.927149 4.638339 BFGS: 418 13:51:37 -398.427011 4.575860 BFGS: 419 13:51:37 -398.921255 4.469748 BFGS: 420 13:51:37 -399.402770 5.172975 BFGS: 421 13:51:37 -399.879169 5.988914 BFGS: 422 13:51:37 -400.357225 6.696406 BFGS: 423 13:51:37 -400.845403 7.277491 BFGS: 424 13:51:37 -401.333535 7.730569 BFGS: 425 13:51:37 -401.808235 8.465790 BFGS: 426 13:51:37 -402.273239 9.073101 BFGS: 427 13:51:37 -402.738199 9.552114 BFGS: 428 13:51:37 -403.208663 9.918958 BFGS: 429 13:51:37 -403.691070 10.177118 BFGS: 430 13:51:37 -404.191846 10.325214 BFGS: 431 13:51:37 -404.719364 10.363689 BFGS: 432 13:51:37 -405.282104 10.291036 BFGS: 433 13:51:37 -405.893846 10.111326 BFGS: 434 13:51:37 -406.540758 9.815276 BFGS: 435 13:51:37 -407.185255 9.455314 BFGS: 436 13:51:38 -407.829819 9.060447 BFGS: 437 13:51:38 -408.473123 8.668828 BFGS: 438 13:51:38 -409.115155 8.298825 BFGS: 439 13:51:38 -409.755211 7.969525 BFGS: 440 13:51:38 -410.393407 7.687241 BFGS: 441 13:51:38 -411.027868 7.873522 BFGS: 442 13:51:38 -411.654795 7.952555 BFGS: 443 13:51:38 -412.266064 8.324992 BFGS: 444 13:51:38 -412.861833 9.046896 BFGS: 445 13:51:38 -413.444319 9.560309 BFGS: 446 13:51:38 -414.022486 9.896296 BFGS: 447 13:51:38 -414.604408 10.085175 BFGS: 448 13:51:38 -415.198972 10.137114 BFGS: 449 13:51:38 -415.813173 10.067848 BFGS: 450 13:51:38 -416.459942 9.878999 BFGS: 451 13:51:38 -417.151609 9.538466 BFGS: 452 13:51:38 -417.923247 8.988772 BFGS: 453 13:51:38 -418.737937 8.180527 BFGS: 454 13:51:38 -419.563042 7.240774 BFGS: 455 13:51:38 -420.357956 6.809897 BFGS: 456 13:51:38 -421.167715 6.527188 BFGS: 457 13:51:38 -421.905936 6.156796 BFGS: 458 13:51:38 -422.658328 5.741893 BFGS: 459 13:51:39 -423.341485 5.213484 BFGS: 460 13:51:39 -423.986146 4.638526 BFGS: 461 13:51:39 -424.535257 3.975970 BFGS: 462 13:51:39 -425.095803 3.283763 BFGS: 463 13:51:39 -425.622030 3.208823 BFGS: 464 13:51:39 -426.109664 3.305943 BFGS: 465 13:51:39 -426.526882 3.735399 BFGS: 466 13:51:39 -426.892938 4.051498 BFGS: 467 13:51:39 -427.230269 4.238578 BFGS: 468 13:51:39 -427.552076 4.311645 BFGS: 469 13:51:39 -427.864209 4.273080 BFGS: 470 13:51:39 -428.170901 4.134490 BFGS: 471 13:51:39 -428.474882 3.907736 BFGS: 472 13:51:39 -428.778422 3.606598 BFGS: 473 13:51:39 -429.081465 3.244775 BFGS: 474 13:51:39 -429.382765 3.022483 BFGS: 475 13:51:39 -429.679820 2.857787 BFGS: 476 13:51:39 -429.968541 2.646832 BFGS: 477 13:51:39 -430.244099 2.381418 BFGS: 478 13:51:39 -430.501882 2.377077 BFGS: 479 13:51:39 -430.736958 2.391150 BFGS: 480 13:51:39 -430.948418 2.358769 BFGS: 481 13:51:39 -431.141451 2.485484 BFGS: 482 13:51:40 -431.279221 2.418783 BFGS: 483 13:51:40 -431.461683 2.147423 BFGS: 484 13:51:40 -431.599029 1.762111 BFGS: 485 13:51:40 -431.701103 1.881651 BFGS: 486 13:51:40 -431.803045 1.709150 BFGS: 487 13:51:40 -431.923088 1.655851 BFGS: 488 13:51:40 -432.031532 1.513716 BFGS: 489 13:51:40 -432.088578 1.742333 BFGS: 490 13:51:40 -432.158665 1.714976 BFGS: 491 13:51:40 -432.221793 1.451611 BFGS: 492 13:51:40 -432.285270 1.515321 BFGS: 493 13:51:40 -432.331375 1.436467 BFGS: 494 13:51:40 -432.376154 1.246712 BFGS: 495 13:51:40 -432.415905 1.217877 BFGS: 496 13:51:40 -432.451512 1.081041 BFGS: 497 13:51:40 -432.475542 0.971416 BFGS: 498 13:51:40 -432.499489 0.878559 BFGS: 499 13:51:40 -432.517105 0.888981 BFGS: 500 13:51:40 -432.542207 0.852183 BFGS: 501 13:51:40 -432.558349 0.772340 BFGS: 502 13:51:40 -432.575879 0.719048 BFGS: 503 13:51:40 -432.589725 0.657525 BFGS: 504 13:51:40 -432.603095 0.628143 BFGS: 505 13:51:41 -432.615311 0.595496 BFGS: 506 13:51:41 -432.625559 0.553112 BFGS: 507 13:51:41 -432.634729 0.561569 BFGS: 508 13:51:41 -432.643609 0.565122 BFGS: 509 13:51:41 -432.653052 0.560932 BFGS: 510 13:51:41 -432.662535 0.464685 BFGS: 511 13:51:41 -432.671799 0.394446 BFGS: 512 13:51:41 -432.680006 0.353378 BFGS: 513 13:51:41 -432.687466 0.334176 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BFGS: 539 13:51:42 -432.741688 0.155207 BFGS: 540 13:51:42 -432.741992 0.139058 BFGS: 541 13:51:42 -432.742280 0.156839 BFGS: 542 13:51:42 -432.742665 0.184573 BFGS: 543 13:51:42 -432.743144 0.205669 BFGS: 544 13:51:42 -432.743658 0.206520 BFGS: 545 13:51:42 -432.744131 0.183892 BFGS: 546 13:51:42 -432.744680 0.143675 BFGS: 547 13:51:42 -432.745453 0.105194 BFGS: 548 13:51:42 -432.746406 0.098371 BFGS: 549 13:51:42 -432.747156 0.105741 BFGS: 550 13:51:43 -432.747542 0.101154 BFGS: 551 13:51:43 -432.747777 0.091002 BFGS: 552 13:51:43 -432.748057 0.105389 BFGS: 553 13:51:43 -432.748457 0.130516 BFGS: 554 13:51:43 -432.748940 0.157610 BFGS: 555 13:51:43 -432.749394 0.175936 BFGS: 556 13:51:43 -432.749819 0.183515 BFGS: 557 13:51:43 -432.750286 0.186075 BFGS: 558 13:51:43 -432.750775 0.187418 BFGS: 559 13:51:43 -432.751146 0.189056 BFGS: 560 13:51:43 -432.751357 0.190857 BFGS: 561 13:51:43 -432.751487 0.192284 BFGS: 562 13:51:43 -432.751601 0.191661 BFGS: 563 13:51:43 -432.751707 0.186779 BFGS: 564 13:51:43 -432.751790 0.178415 BFGS: 565 13:51:43 -432.751843 0.170496 BFGS: 566 13:51:43 -432.751884 0.164500 BFGS: 567 13:51:43 -432.751926 0.159581 BFGS: 568 13:51:43 -432.751981 0.155189 BFGS: 569 13:51:43 -432.752061 0.151002 BFGS: 570 13:51:43 -432.752169 0.147289 BFGS: 571 13:51:43 -432.752297 0.144286 BFGS: 572 13:51:43 -432.752414 0.143141 BFGS: 573 13:51:44 -432.752494 0.140178 BFGS: 574 13:51:44 -432.752541 0.138753 BFGS: 575 13:51:44 -432.752573 0.138208 BFGS: 576 13:51:44 -432.752607 0.138657 BFGS: 577 13:51:44 -432.752663 0.140254 BFGS: 578 13:51:44 -432.752759 0.143508 BFGS: 579 13:51:44 -432.752902 0.147195 BFGS: 580 13:51:44 -432.753058 0.147788 BFGS: 581 13:51:44 -432.753165 0.143690 BFGS: 582 13:51:44 -432.753219 0.139032 BFGS: 583 13:51:44 -432.753250 0.135671 BFGS: 584 13:51:44 -432.753276 0.133440 BFGS: 585 13:51:44 -432.753295 0.132839 BFGS: 586 13:51:44 -432.753310 0.134066 BFGS: 587 13:51:44 -432.753321 0.136724 BFGS: 588 13:51:44 -432.753331 0.140089 BFGS: 589 13:51:44 -432.753337 0.142437 BFGS: 590 13:51:44 -432.753342 0.143504 BFGS: 591 13:51:44 -432.753345 0.144207 BFGS: 592 13:51:44 -432.753348 0.144794 BFGS: 593 13:51:44 -432.753353 0.146195 BFGS: 594 13:51:44 -432.753363 0.148067 BFGS: 595 13:51:44 -432.753382 0.152229 BFGS: 596 13:51:45 -432.753405 0.156147 BFGS: 597 13:51:45 -432.753427 0.158883 BFGS: 598 13:51:45 -432.753438 0.158826 BFGS: 599 13:51:45 -432.753443 0.157362 BFGS: 600 13:51:45 -432.753445 0.155948 BFGS: 601 13:51:45 -432.753446 0.154839 BFGS: 602 13:51:45 -432.753446 0.153971 BFGS: 603 13:51:45 -432.753446 0.153479 BFGS: 604 13:51:45 -432.753446 0.153118 BFGS: 605 13:51:45 -432.753446 0.152993 BFGS: 606 13:51:45 -432.753447 0.152764 BFGS: 607 13:51:45 -432.753453 0.151170 BFGS: 608 13:51:45 -432.753471 0.148811 BFGS: 609 13:51:45 -432.753509 0.144483 BFGS: 610 13:51:45 -432.753613 0.135043 BFGS: 611 13:51:45 -432.753859 0.142034 BFGS: 612 13:51:45 -432.754399 0.142563 BFGS: 613 13:51:45 -432.755299 0.116774 BFGS: 614 13:51:45 -432.756153 0.060664 BFGS: 615 13:51:45 -432.756549 0.030147 BFGS: 616 13:51:45 -432.756608 0.032847 BFGS: 617 13:51:45 -432.756618 0.033009 BFGS: 618 13:51:46 -432.756623 0.033598 BFGS: 619 13:51:46 -432.756624 0.033685 BFGS: 620 13:51:46 -432.756629 0.034237 BFGS: 621 13:51:46 -432.756634 0.034177 BFGS: 622 13:51:46 -432.756650 0.038188 BFGS: 623 13:51:46 -432.756681 0.044784 BFGS: 624 13:51:46 -432.756746 0.048252 BFGS: 625 13:51:46 -432.756833 0.039232 BFGS: 626 13:51:46 -432.756894 0.017507 BFGS: 627 13:51:46 -432.756912 0.008200 BFGS: 628 13:51:46 -432.756914 0.008478 BFGS: 629 13:51:46 -432.756914 0.008359 BFGS: 630 13:51:46 -432.756914 0.008329 BFGS: 631 13:51:46 -432.756914 0.008326 BFGS: 632 13:51:46 -432.756915 0.008321 BFGS: 633 13:51:46 -432.756916 0.008735 BFGS: 634 13:51:46 -432.756918 0.008708 BFGS: 635 13:51:46 -432.756922 0.007290 BFGS: 636 13:51:46 -432.756926 0.006919 BFGS: 637 13:51:46 -432.756927 0.007513 BFGS: 638 13:51:46 -432.756927 0.007475 BFGS: 639 13:51:46 -432.756927 0.007407 BFGS: 640 13:51:46 -432.756927 0.007392 BFGS: 641 13:51:47 -432.756927 0.007367 BFGS: 642 13:51:47 -432.756927 0.007359 BFGS: 643 13:51:47 -432.756928 0.007339 BFGS: 644 13:51:47 -432.756928 0.007318 BFGS: 645 13:51:47 -432.756928 0.007286 BFGS: 646 13:51:47 -432.756928 0.007243 BFGS: 647 13:51:47 -432.756928 0.007179 BFGS: 648 13:51:47 -432.756929 0.007083 BFGS: 649 13:51:47 -432.756931 0.006938 BFGS: 650 13:51:47 -432.756937 0.009444 BFGS: 651 13:51:47 -432.756953 0.014316 BFGS: 652 13:51:47 -432.756994 0.022261 BFGS: 653 13:51:47 -432.757103 0.035404 BFGS: 654 13:51:47 -432.757501 0.055391 BFGS: 655 13:51:47 -432.758865 0.060183 BFGS: 656 13:51:47 -432.760113 0.054672 BFGS: 657 13:51:47 -432.761489 0.049280 BFGS: 658 13:51:47 -432.762937 0.040799 BFGS: 659 13:51:47 -432.764621 0.034765 BFGS: 660 13:51:47 -432.766825 0.034776 BFGS: 661 13:51:47 -432.769188 0.037545 BFGS: 662 13:51:47 -432.771714 0.038903 BFGS: 663 13:51:48 -432.774543 0.039323 BFGS: 664 13:51:48 -432.777568 0.038138 BFGS: 665 13:51:48 -432.780800 0.037004 BFGS: 666 13:51:48 -432.784259 0.035606 BFGS: 667 13:51:48 -432.787950 0.033805 BFGS: 668 13:51:48 -432.791986 0.033297 BFGS: 669 13:51:48 -432.796509 0.029269 BFGS: 670 13:51:48 -432.801434 0.026759 BFGS: 671 13:51:48 -432.806832 0.024037 BFGS: 672 13:51:48 -432.812629 0.021981 BFGS: 673 13:51:48 -432.818797 0.020110 BFGS: 674 13:51:48 -432.825443 0.018403 BFGS: 675 13:51:48 -432.832587 0.016390 BFGS: 676 13:51:48 -432.840193 0.014758 BFGS: 677 13:51:48 -432.848293 0.013489 BFGS: 678 13:51:48 -432.856922 0.014796 BFGS: 679 13:51:48 -432.866129 0.015698 BFGS: 680 13:51:48 -432.876198 0.018201 BFGS: 681 13:51:48 -432.887327 0.020328 BFGS: 682 13:51:48 -432.899311 0.023434 BFGS: 683 13:51:48 -432.913006 0.026975 BFGS: 684 13:51:48 -432.927763 0.026148 BFGS: 685 13:51:48 -432.943603 0.027661 BFGS: 686 13:51:49 -432.960799 0.031268 BFGS: 687 13:51:49 -432.979266 0.034563 BFGS: 688 13:51:49 -432.999058 0.036547 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BFGS: 714 13:51:50 -434.518064 0.253995 BFGS: 715 13:51:50 -434.644748 0.263025 BFGS: 716 13:51:50 -434.778949 0.269224 BFGS: 717 13:51:50 -434.921108 0.269509 BFGS: 718 13:51:50 -435.070769 0.265716 BFGS: 719 13:51:50 -435.229537 0.272463 BFGS: 720 13:51:50 -435.397074 0.289111 BFGS: 721 13:51:50 -435.572369 0.301970 BFGS: 722 13:51:50 -435.751970 0.313053 BFGS: 723 13:51:50 -435.932962 0.326854 BFGS: 724 13:51:50 -436.118936 0.327563 BFGS: 725 13:51:50 -436.307955 0.327817 BFGS: 726 13:51:50 -436.501076 0.322732 BFGS: 727 13:51:50 -436.698122 0.335938 BFGS: 728 13:51:50 -436.898865 0.349897 BFGS: 729 13:51:51 -437.091707 0.357018 BFGS: 730 13:51:51 -437.221212 0.360996 BFGS: 731 13:51:51 -437.445576 0.375926 BFGS: 732 13:51:51 -437.656019 0.376243 BFGS: 733 13:51:51 -437.871273 0.374215 BFGS: 734 13:51:51 -438.079050 0.367116 BFGS: 735 13:51:51 -438.281548 0.352410 BFGS: 736 13:51:51 -438.454467 0.330421 BFGS: 737 13:51:51 -438.584839 0.301824 BFGS: 738 13:51:51 -438.690176 0.272991 BFGS: 739 13:51:51 -438.760546 0.322278 BFGS: 740 13:51:51 -438.822944 0.192202 BFGS: 741 13:51:51 -438.860000 0.140033 BFGS: 742 13:51:51 -438.880770 0.079287 BFGS: 743 13:51:51 -438.885017 0.047110 BFGS: 744 13:51:51 -438.885112 0.014523 BFGS: 745 13:51:51 -438.885141 0.007854 BFGS: 746 13:51:51 -438.885148 0.002248 BFGS: 747 13:51:51 -438.885149 0.000896 BFGS: 748 13:51:51 -438.885149 0.000185 BFGS: 749 13:51:51 -438.885149 0.000078 BFGS: 750 13:51:52 -438.885149 0.000031 BFGS: 751 13:51:52 -438.885149 0.000011 BFGS: 752 13:51:52 -438.885149 0.000003 BFGS: 753 13:51:52 -438.885149 0.000001 BFGS: 754 13:51:52 -438.885149 0.000001 BFGS: 755 13:51:52 -438.885149 0.000000 BFGS: 756 13:51:52 -438.885149 0.000000 BFGS: 757 13:51:52 -438.885149 0.000000 BFGS: 758 13:51:52 -438.885149 0.000000 BFGS: 759 13:51:52 -438.885149 0.000000 Minimization converged after 759 steps. Maximum force component: 8.67048666419951e-09 eV/Angstrom Maximum stress component: 8.640669242869428e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[2.41674876e-30 4.28292478e-30 1.06440994e-01] [2.59293688e-29 5.13950974e-29 8.25128433e-01] [1.87544399e-29 3.42633983e-29 6.91765154e-01] [0.00000000e+00 0.00000000e+00 9.17725673e-01] [4.50315388e-29 8.56584956e-29 1.09767350e-02] [0.00000000e+00 0.00000000e+00 5.96854997e-01] [3.92707609e-29 7.70926461e-29 3.88854092e-01] [1.40078749e-29 2.56975487e-29 2.95252457e-01] [4.33218655e-29 8.56584956e-29 2.00595005e-01] [3.33333333e-01 6.66666667e-01 7.60730386e-01] [3.33333333e-01 6.66666667e-01 2.17481355e-01] [3.33333333e-01 6.66666667e-01 3.63032447e-01] [3.33333333e-01 6.66666667e-01 4.57867316e-01] [3.33333333e-01 6.66666667e-01 1.21877417e-01] [3.33333333e-01 6.66666667e-01 6.66230556e-01] [3.33333333e-01 6.66666667e-01 2.33603827e-02] [3.33333333e-01 6.66666667e-01 9.05853494e-01] [6.66666667e-01 3.33333333e-01 1.29917084e-01] [6.66666667e-01 3.33333333e-01 2.78903310e-01] [6.66666667e-01 3.33333333e-01 8.93888820e-01] [6.66666667e-01 3.33333333e-01 3.76258190e-01] [6.66666667e-01 3.33333333e-01 5.27491543e-01] [6.66666667e-01 3.33333333e-01 9.97521353e-01] [6.66666667e-01 3.33333333e-01 6.79220133e-01] [0.00000000e+00 0.00000000e+00 3.42801149e-01] [7.35166759e-30 1.28487743e-29 2.48851637e-01] [3.63497792e-29 6.85267965e-29 5.48838005e-01] [2.64074978e-29 5.13950974e-29 1.52659920e-01] [0.00000000e+00 0.00000000e+00 5.83960210e-02] [0.00000000e+00 0.00000000e+00 6.45518933e-01] [6.17575528e-29 1.19921894e-28 7.77584842e-01] [4.57269991e-29 8.56584956e-29 8.71984902e-01] [0.00000000e+00 0.00000000e+00 9.64091541e-01] [3.33333333e-01 6.66666667e-01 9.76241277e-01] [3.33333333e-01 6.66666667e-01 8.51318344e-01] [3.33333333e-01 6.66666667e-01 7.54385892e-02] [3.33333333e-01 6.66666667e-01 7.13412492e-01] [3.33333333e-01 6.66666667e-01 1.70581686e-01] [3.33333333e-01 6.66666667e-01 3.11714819e-01] [3.33333333e-01 6.66666667e-01 6.15442227e-01] [3.33333333e-01 6.66666667e-01 4.10365278e-01] [6.66666667e-01 3.33333333e-01 4.79265304e-01] [6.66666667e-01 3.33333333e-01 3.27794625e-01] [6.66666667e-01 3.33333333e-01 6.30257053e-01] [6.66666667e-01 3.33333333e-01 2.30825004e-01] [6.66666667e-01 3.33333333e-01 4.44806289e-02] [6.66666667e-01 3.33333333e-01 8.00828957e-01] [6.66666667e-01 3.33333333e-01 9.41984620e-01]] cellpar = Cell([[3.402901179165528, -3.5280054967439753e-17, -7.96613920132188e-17], [-1.701450589582764, 2.946998867725373, -1.823683124637811e-14], [-2.236249958887936e-15, -4.3322527049487804e-13, 45.011784306052455]]) forces = [[ 1.92146372e-25 3.72242215e-23 -3.86756901e-09] [ 1.35292653e-25 2.62100379e-23 -2.72320350e-09] [ 4.79589602e-26 9.30775643e-24 -9.67058684e-10] [ 5.65476998e-26 1.09103233e-23 -1.13359511e-09] [-4.30762205e-25 -8.34509004e-23 8.67048666e-09] [ 1.63926658e-25 3.17572597e-23 -3.29955573e-09] [-1.91997362e-25 -3.71953542e-23 3.86456971e-09] [ 4.20902950e-25 8.15631701e-23 -8.47434258e-09] [-2.26063039e-25 -4.37948454e-23 4.55025195e-09] [ 4.69612068e-26 9.09772247e-24 -9.45246618e-10] [ 2.05708812e-25 3.98739402e-23 -4.14286251e-09] [ 2.19424663e-25 4.25088029e-23 -4.41663310e-09] [-1.65284772e-25 -3.20201918e-23 3.32687418e-09] [ 1.18581288e-25 2.30171466e-23 -2.39144385e-09] [-1.24107884e-25 -2.40432298e-23 2.49807375e-09] [-1.91355124e-25 -3.70709344e-23 3.85164259e-09] [ 1.26381232e-25 2.44836420e-23 -2.54383224e-09] [-2.32620262e-25 -4.50596190e-23 4.68166100e-09] [-6.47207518e-26 -1.25466222e-23 1.30357959e-09] [ 6.25839926e-26 1.21243008e-23 -1.25970586e-09] [ 2.91492002e-26 5.64702978e-24 -5.86722207e-10] [-4.05493740e-26 -7.85487456e-24 8.16115641e-10] [ 1.40012491e-25 2.71132610e-23 -2.81705286e-09] [ 5.20884821e-26 1.00798777e-23 -1.04729697e-09] [ 5.80598252e-26 1.12366968e-23 -1.16748962e-09] [-9.03537490e-26 -1.75089716e-23 1.81916659e-09] [-2.76178121e-25 -5.35009506e-23 5.55871038e-09] [-1.52950496e-25 -2.96308647e-23 3.07862487e-09] [-8.77272795e-26 -1.69869008e-23 1.76493155e-09] [-5.18280720e-26 -1.00405728e-23 1.04320807e-09] [ 1.82274936e-26 3.53955471e-24 -3.67751956e-10] [-3.77266467e-25 -7.30816814e-23 7.59313508e-09] [ 3.70592499e-25 7.17943158e-23 -7.45937616e-09] [ 7.60714451e-26 1.47372042e-23 -1.53118459e-09] [ 8.87019906e-26 1.71841004e-23 -1.78541529e-09] [-4.36147405e-26 -8.44941671e-24 8.77888130e-10] [-1.16320562e-25 -2.25401758e-23 2.34190498e-09] [-1.02365199e-26 -1.98310529e-24 2.06043169e-10] [ 6.50969130e-27 1.28340039e-24 -1.33334043e-10] [ 1.83787689e-25 3.56049068e-23 -3.69932342e-09] [ 1.84647674e-25 3.57715102e-23 -3.71663338e-09] [ 1.90751514e-25 3.69585297e-23 -3.83996125e-09] [-2.56177301e-25 -4.96309277e-23 5.15661529e-09] [-8.80173916e-26 -1.70514741e-23 1.77163551e-09] [-4.62861341e-26 -8.97531204e-24 9.32523112e-10] [ 3.15621642e-25 6.11448961e-23 -6.35290935e-09] [-9.37849290e-26 -1.81688103e-23 1.88772591e-09] [-1.52737879e-25 -2.95875822e-23 3.07412914e-09]] stress = [ 8.64066924e-11 8.64066924e-11 3.30959320e-11 1.06028939e-24 -3.54559594e-26 -5.77777027e-27] energy per atom = -9.14344060121924 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.03127082] [0. 0. 0.90627098] [0. 0. 0.78127105] [0. 0. 0.65624741] [0. 0. 0.5728958 ] [0. 0. 0.48955933] [0. 0. 0.40623138] [0. 0. 0.28127264] [0. 0. 0.15627204] [0.33333333 0.66666667 0.98956063] [0.33333333 0.66666667 0.07291622] [0.33333333 0.66666667 0.82291634] [0.33333333 0.66666667 0.73956085] [0.33333333 0.66666667 0.23956237] [0.33333333 0.66666667 0.61460023] [0.33333333 0.66666667 0.32291762] [0.33333333 0.66666667 0.44793887] [0.66666667 0.33333333 0.86456094] [0.66666667 0.33333333 0.11456132] [0.66666667 0.33333333 0.9479161 ] [0.66666667 0.33333333 0.19791765] [0.66666667 0.33333333 0.69791702] [0.66666667 0.33333333 0.3645818 ] [0.66666667 0.33333333 0.53127073] [0. 0. 0.54167242] [0. 0. 0.45832792] [0. 0. 0.37499583] [0. 0. 0.62500212] [0. 0. 0.25000094] [0. 0. 0.75000059] [0. 0. 0.12500085] [0. 0. 0. ] [0. 0. 0.87500007] [0.33333333 0.66666667 0.95833054] [0.33333333 0.66666667 0.79166901] [0.33333333 0.66666667 0.70833161] [0.33333333 0.66666667 0.58333631] [0.33333333 0.66666667 0.41666921] [0.33333333 0.66666667 0.29166928] [0.33333333 0.66666667 0.20833076] [0.33333333 0.66666667 0.04166946] [0.66666667 0.33333333 0.08333024] [0.66666667 0.33333333 0.66666974] [0.66666667 0.33333333 0.16667014] [0.66666667 0.33333333 0.50000045] [0.66666667 0.33333333 0.83332937] [0.66666667 0.33333333 0.91666953] [0.66666667 0.33333333 0.33333272]] spacegroup = 156 cell = [[3.7978, 0, 0], [-1.8989, 3.2889912784925, 0], [0, 0, 74.4942]] ========================================= Step Time Energy fmax BFGS: 0 13:51:56 -139.477273 3.243229 BFGS: 1 13:51:56 -139.920092 3.231898 BFGS: 2 13:51:56 -140.396416 3.219426 BFGS: 3 13:51:56 -140.871014 3.206610 BFGS: 4 13:51:56 -141.343777 3.193386 BFGS: 5 13:51:56 -141.814597 3.179701 BFGS: 6 13:51:56 -142.283369 3.165510 BFGS: 7 13:51:56 -142.749989 3.150773 BFGS: 8 13:51:56 -143.214355 3.135459 BFGS: 9 13:51:56 -143.676363 3.119539 BFGS: 10 13:51:56 -144.135909 3.102989 BFGS: 11 13:51:56 -144.592890 3.085785 BFGS: 12 13:51:56 -145.047200 3.067909 BFGS: 13 13:51:56 -145.498733 3.049340 BFGS: 14 13:51:56 -145.947380 3.030062 BFGS: 15 13:51:56 -146.394220 3.016563 BFGS: 16 13:51:56 -146.840864 3.006749 BFGS: 17 13:51:56 -147.283976 2.985333 BFGS: 18 13:51:56 -147.723775 2.963378 BFGS: 19 13:51:56 -148.160315 2.944095 BFGS: 20 13:51:56 -148.593148 2.920687 BFGS: 21 13:51:56 -149.022265 2.896319 BFGS: 22 13:51:57 -149.447557 2.871024 BFGS: 23 13:51:57 -149.868907 2.844820 BFGS: 24 13:51:57 -150.286192 2.817708 BFGS: 25 13:51:57 -150.699282 2.789683 BFGS: 26 13:51:57 -151.108043 2.760735 BFGS: 27 13:51:57 -151.512338 2.730849 BFGS: 28 13:51:57 -151.912027 2.700010 BFGS: 29 13:51:57 -152.306966 2.668201 BFGS: 30 13:51:57 -152.697008 2.635402 BFGS: 31 13:51:57 -153.082003 2.601596 BFGS: 32 13:51:57 -153.461800 2.566762 BFGS: 33 13:51:57 -153.836241 2.530881 BFGS: 34 13:51:57 -154.205169 2.493931 BFGS: 35 13:51:57 -154.568421 2.455893 BFGS: 36 13:51:57 -154.925834 2.416745 BFGS: 37 13:51:57 -155.277255 2.376946 BFGS: 38 13:51:57 -155.622522 2.335587 BFGS: 39 13:51:57 -155.961436 2.292986 BFGS: 40 13:51:57 -156.293818 2.249188 BFGS: 41 13:51:57 -156.619488 2.204170 BFGS: 42 13:51:57 -156.938261 2.157910 BFGS: 43 13:51:57 -157.249950 2.110384 BFGS: 44 13:51:57 -157.554362 2.061568 BFGS: 45 13:51:57 -157.851303 2.011439 BFGS: 46 13:51:57 -158.140575 1.959972 BFGS: 47 13:51:57 -158.421976 1.907144 BFGS: 48 13:51:57 -158.695301 1.852930 BFGS: 49 13:51:57 -158.960346 1.797541 BFGS: 50 13:51:58 -159.217050 1.742060 BFGS: 51 13:51:58 -159.465210 1.684061 BFGS: 52 13:51:58 -159.704430 1.624180 BFGS: 53 13:51:58 -159.934490 1.562718 BFGS: 54 13:51:58 -160.155168 1.499704 BFGS: 55 13:51:58 -160.366237 1.435126 BFGS: 56 13:51:58 -160.567464 1.368964 BFGS: 57 13:51:58 -160.758613 1.301196 BFGS: 58 13:51:58 -160.939445 1.231797 BFGS: 59 13:51:58 -161.109718 1.160747 BFGS: 60 13:51:58 -161.269187 1.088023 BFGS: 61 13:51:58 -161.417607 1.013607 BFGS: 62 13:51:58 -161.554728 0.937481 BFGS: 63 13:51:58 -161.680302 0.859629 BFGS: 64 13:51:58 -161.794097 0.780276 BFGS: 65 13:51:58 -161.895919 0.699090 BFGS: 66 13:51:58 -161.985458 0.616039 BFGS: 67 13:51:58 -162.062459 0.531232 BFGS: 68 13:51:58 -162.126687 0.444726 BFGS: 69 13:51:58 -162.177918 0.356577 BFGS: 70 13:51:58 -162.215953 0.266897 BFGS: 71 13:51:58 -162.240636 0.175914 BFGS: 72 13:51:58 -162.251919 0.084228 BFGS: 73 13:51:58 -162.252787 0.052115 BFGS: 74 13:51:58 -162.252859 0.051690 BFGS: 75 13:51:58 -162.256069 0.065367 BFGS: 76 13:51:59 -162.259408 0.098933 BFGS: 77 13:51:59 -162.263750 0.129154 BFGS: 78 13:51:59 -162.270154 0.153624 BFGS: 79 13:51:59 -162.279251 0.172720 BFGS: 80 13:51:59 -162.291205 0.187883 BFGS: 81 13:51:59 -162.305975 0.200506 BFGS: 82 13:51:59 -162.323481 0.211584 BFGS: 83 13:51:59 -162.343638 0.221758 BFGS: 84 13:51:59 -162.366345 0.254483 BFGS: 85 13:51:59 -162.391518 0.289482 BFGS: 86 13:51:59 -162.419094 0.324670 BFGS: 87 13:51:59 -162.449026 0.358781 BFGS: 88 13:51:59 -162.481279 0.392880 BFGS: 89 13:51:59 -162.515823 0.426931 BFGS: 90 13:51:59 -162.552633 0.460799 BFGS: 91 13:51:59 -162.591704 0.495358 BFGS: 92 13:51:59 -162.632987 0.528580 BFGS: 93 13:51:59 -162.676493 0.562148 BFGS: 94 13:51:59 -162.722207 0.595529 BFGS: 95 13:51:59 -162.770112 0.628840 BFGS: 96 13:51:59 -162.820204 0.662324 BFGS: 97 13:51:59 -162.872471 0.695688 BFGS: 98 13:51:59 -162.926910 0.729100 BFGS: 99 13:51:59 -162.983522 0.762618 BFGS: 100 13:51:59 -163.042294 0.796210 BFGS: 101 13:51:59 -163.103229 0.829888 BFGS: 102 13:52:00 -163.166334 0.863700 BFGS: 103 13:52:00 -163.231604 0.897601 BFGS: 104 13:52:00 -163.299053 0.931659 BFGS: 105 13:52:00 -163.368678 0.965919 BFGS: 106 13:52:00 -163.440458 1.000283 BFGS: 107 13:52:00 -163.514407 1.034815 BFGS: 108 13:52:00 -163.590525 1.069495 BFGS: 109 13:52:00 -163.668820 1.104337 BFGS: 110 13:52:00 -163.749301 1.139353 BFGS: 111 13:52:00 -163.831982 1.174544 BFGS: 112 13:52:00 -163.916877 1.210344 BFGS: 113 13:52:00 -164.004026 1.246418 BFGS: 114 13:52:00 -164.093410 1.282289 BFGS: 115 13:52:00 -164.185057 1.318311 BFGS: 116 13:52:00 -164.278988 1.354559 BFGS: 117 13:52:00 -164.375221 1.391055 BFGS: 118 13:52:00 -164.473780 1.427809 BFGS: 119 13:52:00 -164.574690 1.464831 BFGS: 120 13:52:00 -164.677981 1.502133 BFGS: 121 13:52:00 -164.783688 1.540139 BFGS: 122 13:52:00 -164.891862 1.578506 BFGS: 123 13:52:00 -165.002519 1.616778 BFGS: 124 13:52:00 -165.115759 1.655741 BFGS: 125 13:52:00 -165.231607 1.695932 BFGS: 126 13:52:00 -165.350084 1.735359 BFGS: 127 13:52:00 -165.471336 1.775441 BFGS: 128 13:52:00 -165.595449 1.815980 BFGS: 129 13:52:01 -165.722489 1.856567 BFGS: 130 13:52:01 -165.852597 1.897593 BFGS: 131 13:52:01 -165.985902 1.939141 BFGS: 132 13:52:01 -166.122558 1.981258 BFGS: 133 13:52:01 -166.262748 2.023991 BFGS: 134 13:52:01 -166.406719 2.068222 BFGS: 135 13:52:01 -166.554662 2.112441 BFGS: 136 13:52:01 -166.706992 2.157373 BFGS: 137 13:52:01 -166.864131 2.204210 BFGS: 138 13:52:01 -167.026653 2.251316 BFGS: 139 13:52:01 -167.195194 2.299625 BFGS: 140 13:52:01 -167.370636 2.348799 BFGS: 141 13:52:01 -167.554241 2.399365 BFGS: 142 13:52:01 -167.747681 2.451568 BFGS: 143 13:52:01 -167.953357 2.505820 BFGS: 144 13:52:01 -168.174824 2.562299 BFGS: 145 13:52:01 -168.417585 2.621384 BFGS: 146 13:52:01 -168.690515 2.683362 BFGS: 147 13:52:01 -169.008177 2.748609 BFGS: 148 13:52:01 -169.394672 2.816507 BFGS: 149 13:52:01 -169.841357 3.312502 BFGS: 150 13:52:01 -170.304260 3.785907 BFGS: 151 13:52:01 -170.789994 4.168100 BFGS: 152 13:52:01 -171.303195 4.414388 BFGS: 153 13:52:01 -171.849334 4.492188 BFGS: 154 13:52:01 -172.439042 4.400816 BFGS: 155 13:52:02 -173.098644 4.182588 BFGS: 156 13:52:02 -173.684027 4.051027 BFGS: 157 13:52:02 -174.355516 4.120034 BFGS: 158 13:52:02 -175.012333 4.053698 BFGS: 159 13:52:02 -175.665460 3.885718 BFGS: 160 13:52:02 -176.324435 3.643474 BFGS: 161 13:52:02 -176.989235 3.354499 BFGS: 162 13:52:02 -177.594000 3.080853 BFGS: 163 13:52:02 -178.157606 3.005785 BFGS: 164 13:52:02 -178.693124 3.018376 BFGS: 165 13:52:02 -179.209988 3.056985 BFGS: 166 13:52:02 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7.103712 BFGS: 583 13:52:20 -459.849277 7.189910 BFGS: 584 13:52:20 -459.934057 7.204426 BFGS: 585 13:52:20 -459.973775 7.300969 BFGS: 586 13:52:20 -460.006681 7.281396 BFGS: 587 13:52:20 -460.038315 7.278359 BFGS: 588 13:52:20 -460.084288 7.144596 BFGS: 589 13:52:20 -460.134656 7.029019 BFGS: 590 13:52:20 -460.190795 6.824381 BFGS: 591 13:52:20 -460.249519 6.733367 BFGS: 592 13:52:21 -460.300929 6.629368 BFGS: 593 13:52:21 -460.337630 6.728460 BFGS: 594 13:52:21 -460.368183 6.721749 BFGS: 595 13:52:21 -460.399538 6.825829 BFGS: 596 13:52:21 -460.439927 6.835809 BFGS: 597 13:52:21 -460.482775 6.900288 BFGS: 598 13:52:21 -460.523366 6.881107 BFGS: 599 13:52:21 -460.558923 6.889257 BFGS: 600 13:52:21 -460.593950 6.874973 BFGS: 601 13:52:21 -460.627195 6.887641 BFGS: 602 13:52:21 -460.653913 6.896200 BFGS: 603 13:52:21 -460.672651 6.922183 BFGS: 604 13:52:21 -460.685978 6.944358 BFGS: 605 13:52:21 -460.697620 6.954954 BFGS: 606 13:52:21 -460.709749 6.928292 BFGS: 607 13:52:21 -460.721289 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2.149277 BFGS: 658 13:52:24 -462.636186 2.113561 BFGS: 659 13:52:24 -462.667648 2.078594 BFGS: 660 13:52:24 -462.698305 2.035014 BFGS: 661 13:52:24 -462.726976 1.969081 BFGS: 662 13:52:24 -462.750814 1.841589 BFGS: 663 13:52:24 -462.775462 1.687286 BFGS: 664 13:52:24 -462.816268 1.712675 BFGS: 665 13:52:24 -462.869892 1.689272 BFGS: 666 13:52:24 -462.922334 1.609059 BFGS: 667 13:52:24 -462.962973 1.479883 BFGS: 668 13:52:24 -463.002606 1.337375 BFGS: 669 13:52:24 -463.040296 1.242970 BFGS: 670 13:52:24 -463.085283 1.166370 BFGS: 671 13:52:24 -463.119175 1.272824 BFGS: 672 13:52:24 -463.158273 1.311769 BFGS: 673 13:52:24 -463.200836 1.283360 BFGS: 674 13:52:24 -463.257344 1.324089 BFGS: 675 13:52:24 -463.316065 1.286009 BFGS: 676 13:52:24 -463.369301 1.155562 BFGS: 677 13:52:24 -463.419040 0.962675 BFGS: 678 13:52:25 -463.471223 1.131759 BFGS: 679 13:52:25 -463.523657 1.283504 BFGS: 680 13:52:25 -463.573793 1.380720 BFGS: 681 13:52:25 -463.606651 1.370591 BFGS: 682 13:52:25 -463.633750 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1.107438 BFGS: 733 13:52:27 -465.187966 1.072555 BFGS: 734 13:52:27 -465.237203 1.029885 BFGS: 735 13:52:27 -465.250012 1.030951 BFGS: 736 13:52:27 -465.262162 1.063752 BFGS: 737 13:52:27 -465.266383 1.072957 BFGS: 738 13:52:27 -465.269714 1.214230 BFGS: 739 13:52:27 -465.270686 1.249101 BFGS: 740 13:52:27 -465.271876 1.315305 BFGS: 741 13:52:28 -465.272116 1.320785 BFGS: 742 13:52:28 -465.272524 1.318965 BFGS: 743 13:52:28 -465.272893 1.312708 BFGS: 744 13:52:28 -465.273836 1.300362 BFGS: 745 13:52:28 -465.275514 1.288534 BFGS: 746 13:52:28 -465.279033 1.280418 BFGS: 747 13:52:28 -465.285951 1.283086 BFGS: 748 13:52:28 -465.300450 1.301750 BFGS: 749 13:52:28 -465.330836 1.334082 BFGS: 750 13:52:28 -465.391472 1.352552 BFGS: 751 13:52:28 -465.473129 1.294027 BFGS: 752 13:52:28 -465.550985 1.152149 BFGS: 753 13:52:28 -465.621695 0.917729 BFGS: 754 13:52:28 -465.667376 0.873444 BFGS: 755 13:52:28 -465.676075 0.694464 BFGS: 756 13:52:28 -465.679114 0.561729 BFGS: 757 13:52:28 -465.680108 0.548252 BFGS: 758 13:52:28 -465.680788 0.532015 BFGS: 759 13:52:28 -465.681061 0.536721 BFGS: 760 13:52:28 -465.681256 0.549814 BFGS: 761 13:52:28 -465.681312 0.552614 BFGS: 762 13:52:29 -465.681353 0.554998 BFGS: 763 13:52:29 -465.681355 0.554296 BFGS: 764 13:52:29 -465.681356 0.553699 BFGS: 765 13:52:29 -465.681356 0.553559 BFGS: 766 13:52:29 -465.681356 0.553430 BFGS: 767 13:52:29 -465.681356 0.553443 BFGS: 768 13:52:29 -465.681357 0.553513 BFGS: 769 13:52:29 -465.681357 0.553568 BFGS: 770 13:52:29 -465.681357 0.553674 BFGS: 771 13:52:29 -465.681358 0.553813 BFGS: 772 13:52:29 -465.681360 0.554034 BFGS: 773 13:52:29 -465.681366 0.554355 BFGS: 774 13:52:29 -465.681380 0.554826 BFGS: 775 13:52:29 -465.681415 0.555467 BFGS: 776 13:52:29 -465.681506 0.556249 BFGS: 777 13:52:29 -465.681737 0.556912 BFGS: 778 13:52:29 -465.682328 0.563471 BFGS: 779 13:52:29 -465.683818 0.570801 BFGS: 780 13:52:29 -465.687582 0.589504 BFGS: 781 13:52:29 -465.696561 0.656839 BFGS: 782 13:52:29 -465.715878 0.876698 BFGS: 783 13:52:30 -465.748460 0.995811 BFGS: 784 13:52:30 -465.783788 0.847730 BFGS: 785 13:52:30 -465.802659 0.368770 BFGS: 786 13:52:30 -465.805969 0.205689 BFGS: 787 13:52:30 -465.806213 0.188878 BFGS: 788 13:52:30 -465.806249 0.187968 BFGS: 789 13:52:30 -465.806270 0.199200 BFGS: 790 13:52:30 -465.806281 0.205488 BFGS: 791 13:52:30 -465.806287 0.208576 BFGS: 792 13:52:30 -465.806289 0.209486 BFGS: 793 13:52:30 -465.806290 0.209606 BFGS: 794 13:52:30 -465.806291 0.209319 BFGS: 795 13:52:30 -465.806291 0.208726 BFGS: 796 13:52:30 -465.806291 0.208593 BFGS: 797 13:52:30 -465.806291 0.208482 BFGS: 798 13:52:30 -465.806291 0.208452 BFGS: 799 13:52:30 -465.806291 0.208392 BFGS: 800 13:52:30 -465.806291 0.208359 BFGS: 801 13:52:30 -465.806291 0.208262 BFGS: 802 13:52:30 -465.806291 0.208127 BFGS: 803 13:52:30 -465.806291 0.207880 BFGS: 804 13:52:31 -465.806291 0.207477 BFGS: 805 13:52:31 -465.806292 0.206793 BFGS: 806 13:52:31 -465.806294 0.205646 BFGS: 807 13:52:31 -465.806300 0.203709 BFGS: 808 13:52:31 -465.806314 0.200418 BFGS: 809 13:52:31 -465.806352 0.194397 BFGS: 810 13:52:31 -465.806426 0.187568 BFGS: 811 13:52:31 -465.806656 0.174681 BFGS: 812 13:52:31 -465.806905 0.172630 BFGS: 813 13:52:31 -465.807180 0.172255 BFGS: 814 13:52:31 -465.807475 0.171024 BFGS: 815 13:52:31 -465.807785 0.169221 BFGS: 816 13:52:31 -465.808106 0.167005 BFGS: 817 13:52:31 -465.808434 0.164471 BFGS: 818 13:52:31 -465.808766 0.161689 BFGS: 819 13:52:31 -465.809100 0.158707 BFGS: 820 13:52:31 -465.809435 0.155564 BFGS: 821 13:52:31 -465.809768 0.152289 BFGS: 822 13:52:31 -465.810098 0.148905 BFGS: 823 13:52:31 -465.810423 0.145433 BFGS: 824 13:52:31 -465.810744 0.141889 BFGS: 825 13:52:31 -465.811058 0.138286 BFGS: 826 13:52:32 -465.811365 0.134635 BFGS: 827 13:52:32 -465.811665 0.130946 BFGS: 828 13:52:32 -465.811957 0.127226 BFGS: 829 13:52:32 -465.812240 0.123481 BFGS: 830 13:52:32 -465.812514 0.119717 BFGS: 831 13:52:32 -465.812780 0.115938 BFGS: 832 13:52:32 -465.813036 0.112147 BFGS: 833 13:52:32 -465.813282 0.108347 BFGS: 834 13:52:32 -465.813519 0.104541 BFGS: 835 13:52:32 -465.813746 0.100730 BFGS: 836 13:52:32 -465.813964 0.096916 BFGS: 837 13:52:32 -465.814171 0.093100 BFGS: 838 13:52:32 -465.814369 0.089284 BFGS: 839 13:52:32 -465.814557 0.085467 BFGS: 840 13:52:32 -465.814734 0.081652 BFGS: 841 13:52:32 -465.814902 0.077837 BFGS: 842 13:52:32 -465.815060 0.074025 BFGS: 843 13:52:32 -465.815207 0.070215 BFGS: 844 13:52:32 -465.815345 0.066407 BFGS: 845 13:52:32 -465.815472 0.062602 BFGS: 846 13:52:32 -465.815590 0.058801 BFGS: 847 13:52:33 -465.815697 0.055003 BFGS: 848 13:52:33 -465.815795 0.051208 BFGS: 849 13:52:33 -465.815882 0.047417 BFGS: 850 13:52:33 -465.815960 0.043629 BFGS: 851 13:52:33 -465.816027 0.039846 BFGS: 852 13:52:33 -465.816084 0.036066 BFGS: 853 13:52:33 -465.816132 0.032291 BFGS: 854 13:52:33 -465.816169 0.028519 BFGS: 855 13:52:33 -465.816196 0.024751 BFGS: 856 13:52:33 -465.816214 0.020988 BFGS: 857 13:52:33 -465.816221 0.018318 BFGS: 858 13:52:33 -465.816222 0.018337 BFGS: 859 13:52:33 -465.816222 0.018337 BFGS: 860 13:52:33 -465.816222 0.018226 BFGS: 861 13:52:33 -465.816223 0.018013 BFGS: 862 13:52:33 -465.816227 0.017291 BFGS: 863 13:52:33 -465.816235 0.015634 BFGS: 864 13:52:33 -465.816251 0.011938 BFGS: 865 13:52:33 -465.816275 0.007969 BFGS: 866 13:52:33 -465.816295 0.005557 BFGS: 867 13:52:33 -465.816302 0.002766 BFGS: 868 13:52:34 -465.816303 0.001420 BFGS: 869 13:52:34 -465.816303 0.000889 BFGS: 870 13:52:34 -465.816303 0.000407 BFGS: 871 13:52:34 -465.816303 0.000161 BFGS: 872 13:52:34 -465.816303 0.000044 BFGS: 873 13:52:34 -465.816303 0.000016 BFGS: 874 13:52:34 -465.816303 0.000005 BFGS: 875 13:52:34 -465.816303 0.000001 BFGS: 876 13:52:34 -465.816303 0.000000 BFGS: 877 13:52:34 -465.816303 0.000000 BFGS: 878 13:52:34 -465.816303 0.000000 BFGS: 879 13:52:34 -465.816303 0.000000 Minimization converged after 879 steps. Maximum force component: 1.0450935224084837e-08 eV/Angstrom Maximum stress component: 5.6475788348080536e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 8.10016246e-02] [0.00000000e+00 0.00000000e+00 8.56506418e-01] [0.00000000e+00 3.41160271e-29 7.57977521e-01] [4.92358977e-29 2.38812189e-28 6.62411871e-01] [0.00000000e+00 0.00000000e+00 5.67396853e-01] [0.00000000e+00 0.00000000e+00 4.66272293e-01] [6.29574593e-29 8.52900677e-29 3.70674319e-01] [1.95193325e-29 6.39675508e-29 2.74304272e-01] [0.00000000e+00 8.52900677e-30 1.76310942e-01] [3.33333333e-01 6.66666667e-01 9.98858714e-01] [3.33333333e-01 6.66666667e-01 9.49469017e-02] [3.33333333e-01 6.66666667e-01 8.65138401e-01] [3.33333333e-01 6.66666667e-01 6.84877135e-01] [3.33333333e-01 6.66666667e-01 1.91201934e-01] [3.33333333e-01 6.66666667e-01 5.85109278e-01] [3.33333333e-01 6.66666667e-01 2.87568694e-01] [3.33333333e-01 6.66666667e-01 3.83841655e-01] [6.66666667e-01 3.33333333e-01 8.77376265e-01] [6.66666667e-01 3.33333333e-01 7.09504440e-02] [6.66666667e-01 3.33333333e-01 9.74619828e-01] [6.66666667e-01 3.33333333e-01 1.68023741e-01] [6.66666667e-01 3.33333333e-01 6.73079140e-01] [6.66666667e-01 3.33333333e-01 2.99786221e-01] [6.66666667e-01 3.33333333e-01 3.95667062e-01] [0.00000000e+00 0.00000000e+00 5.15557059e-01] [0.00000000e+00 0.00000000e+00 4.18155488e-01] [0.00000000e+00 0.00000000e+00 3.21118651e-01] [0.00000000e+00 0.00000000e+00 6.15386036e-01] [0.00000000e+00 0.00000000e+00 2.22918277e-01] [0.00000000e+00 0.00000000e+00 7.09312859e-01] [0.00000000e+00 0.00000000e+00 1.28793600e-01] [0.00000000e+00 0.00000000e+00 9.87163973e-01] [0.00000000e+00 0.00000000e+00 8.06924469e-01] [3.33333333e-01 6.66666667e-01 9.49828816e-01] [3.33333333e-01 6.66666667e-01 7.34610780e-01] [3.33333333e-01 6.66666667e-01 6.37132352e-01] [3.33333333e-01 6.66666667e-01 5.37621721e-01] [3.33333333e-01 6.66666667e-01 3.35636252e-01] [3.33333333e-01 6.66666667e-01 2.39714905e-01] [3.33333333e-01 6.66666667e-01 1.44609353e-01] [3.33333333e-01 6.66666667e-01 4.75851681e-02] [6.66666667e-01 3.33333333e-01 2.27866772e-02] [6.66666667e-01 3.33333333e-01 6.01211972e-01] [6.66666667e-01 3.33333333e-01 1.17583772e-01] [6.66666667e-01 3.33333333e-01 3.49056433e-01] [6.66666667e-01 3.33333333e-01 8.30123438e-01] [6.66666667e-01 3.33333333e-01 9.25239584e-01] [6.66666667e-01 3.33333333e-01 2.52704601e-01]] cellpar = Cell([[3.417600710149023, 7.447566152389455e-17, -3.2807709617311037e-15], [-1.7088003550745114, 2.959729034980794, -1.597301017002118e-14], [-4.96638436853735e-14, -4.1199833139660187e-13, 44.69496412322084]]) forces = [[-5.77580211e-25 -4.79097809e-24 5.19741411e-10] [-6.27818834e-24 -5.20822178e-23 5.65005408e-09] [ 1.02870880e-24 8.53390065e-24 -9.25786233e-10] [ 4.29307763e-24 3.56142555e-23 -3.86355417e-09] [-5.56752935e-25 -4.61867756e-24 5.01049670e-10] [ 3.25253080e-24 2.69821497e-23 -2.92711431e-09] [-2.61509845e-24 -2.16941766e-23 2.35345722e-09] [ 8.87144185e-24 7.35951744e-23 -7.98385194e-09] [ 8.36281336e-24 6.93762019e-23 -7.52616362e-09] [-3.58259449e-24 -2.97202722e-23 3.22415505e-09] [-7.14694371e-25 -5.92997251e-24 6.43292548e-10] [ 3.99454770e-24 3.31377289e-23 -3.59489224e-09] [-3.71650964e-24 -3.08333052e-23 3.34487900e-09] [ 6.01675708e-24 4.99145058e-23 -5.41488260e-09] [-9.79702395e-25 -8.12735628e-24 8.81682933e-10] [ 5.48055076e-24 4.54652238e-23 -4.93222033e-09] [-3.23952757e-25 -2.68321232e-24 2.91127121e-10] [-2.84886960e-24 -2.36334813e-23 2.56383951e-09] [ 6.04215282e-24 5.01236015e-23 -5.43758221e-09] [ 2.38894124e-24 1.98180352e-23 -2.14992709e-09] [-5.41725330e-24 -4.49401245e-23 4.87525580e-09] [ 7.80521411e-25 6.47500264e-24 -7.02430055e-10] [-5.20571678e-24 -4.31860879e-23 4.68496120e-09] [ 3.11824242e-24 2.58681282e-23 -2.80626151e-09] [-9.44497696e-25 -7.83530725e-24 8.50000473e-10] [-3.52254245e-25 -2.92222452e-24 3.17012740e-10] [-3.33271900e-24 -2.76473701e-23 2.99927966e-09] [-2.44020314e-24 -2.02432907e-23 2.19606023e-09] [-1.16128560e-23 -9.63367067e-23 1.04509352e-08] [-2.50802944e-24 -2.08059600e-23 2.25710049e-09] [-2.10183241e-24 -1.74362551e-23 1.89154357e-09] [ 9.56022954e-25 7.92986392e-24 -8.60269105e-10] [ 3.54449017e-24 2.94041686e-23 -3.18986307e-09] [ 2.75566224e-25 2.28602573e-24 -2.47995757e-10] [ 5.60391134e-25 4.64885911e-24 -5.04323865e-10] [ 1.90001355e-24 1.57620182e-23 -1.70991673e-09] [ 1.80987823e-24 1.50142791e-23 -1.62879947e-09] [-4.40905089e-24 -3.65763395e-23 3.96792428e-09] [-2.87112569e-24 -2.38189274e-23 2.58394651e-09] [ 8.09416686e-25 6.71511798e-24 -7.28473171e-10] [-3.43848542e-25 -2.85274155e-24 3.09472292e-10] [ 2.94315918e-25 2.44143658e-24 -2.64856599e-10] [-6.17542502e-27 -5.12297199e-26 5.55757225e-12] [-1.47016203e-24 -1.21960893e-23 1.32307277e-09] [-1.67560303e-25 -1.39028526e-24 1.50820117e-10] [ 1.47808422e-24 1.22618023e-23 -1.33020154e-09] [-1.29474198e-24 -1.07408428e-23 1.16520274e-09] [ 1.41352785e-24 1.17258518e-23 -1.27206523e-09]] stress = [ 5.64757883e-11 5.64757883e-11 -2.50520463e-11 3.61083112e-25 5.67628452e-26 8.09922178e-27] energy per atom = -9.704506319012749 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.03126892] [0. 0. 0.9062485 ] [0. 0. 0.78124739] [0. 0. 0.69789905] [0. 0. 0.57291647] [0. 0. 0.48956022] [0. 0. 0.36457782] [0. 0. 0.2812314 ] [0. 0. 0.1562503 ] [0.33333333 0.66666667 0.98956008] [0.33333333 0.66666667 0.07291501] [0.33333333 0.66666667 0.73960044] [0.33333333 0.66666667 0.1979183 ] [0.33333333 0.66666667 0.61458054] [0.33333333 0.66666667 0.32293717] [0.33333333 0.66666667 0.86457893] [0.33333333 0.66666667 0.44791588] [0.66666667 0.33333333 0.53127013] [0.66666667 0.33333333 0.82291626] [0.66666667 0.33333333 0.11457988] [0.66666667 0.33333333 0.94791647] [0.66666667 0.33333333 0.65625066] [0.66666667 0.33333333 0.23958128] [0.66666667 0.33333333 0.40624819] [0. 0. 0.54167438] [0. 0. 0.45832735] [0. 0. 0.33333264] [0. 0. 0.66666992] [0. 0. 0.24999629] [0. 0. 0.75000147] [0. 0. 0.12500003] [0. 0. 0. ] [0. 0. 0.87500122] [0.33333333 0.66666667 0.41666973] [0.33333333 0.66666667 0.95833316] [0.33333333 0.66666667 0.83333584] [0.33333333 0.66666667 0.70833559] [0.33333333 0.66666667 0.58333298] [0.33333333 0.66666667 0.2916701 ] [0.33333333 0.66666667 0.16666832] [0.33333333 0.66666667 0.04167108] [0.66666667 0.33333333 0.62499845] [0.66666667 0.33333333 0.08333389] [0.66666667 0.33333333 0.50000115] [0.66666667 0.33333333 0.79167084] [0.66666667 0.33333333 0.20833239] [0.66666667 0.33333333 0.9166712 ] [0.66666667 0.33333333 0.37499988]] spacegroup = 156 cell = [[3.7986, 0, 0], [-1.8993, 3.2896840988156, 0], [0, 0, 74.4809]] ========================================= Step Time Energy fmax BFGS: 0 13:52:38 -139.400721 3.227459 BFGS: 1 13:52:38 -139.842847 3.216652 BFGS: 2 13:52:38 -140.320703 3.204536 BFGS: 3 13:52:38 -140.796790 3.191956 BFGS: 4 13:52:38 -141.271012 3.178875 BFGS: 5 13:52:38 -141.743270 3.165258 BFGS: 6 13:52:38 -142.213465 3.151078 BFGS: 7 13:52:38 -142.681500 3.136308 BFGS: 8 13:52:38 -143.147274 3.120924 BFGS: 9 13:52:38 -143.610687 3.104907 BFGS: 10 13:52:38 -144.071637 3.088237 BFGS: 11 13:52:38 -144.530022 3.070895 BFGS: 12 13:52:38 -144.985737 3.052865 BFGS: 13 13:52:38 -145.438676 3.034129 BFGS: 14 13:52:38 -145.888729 3.014671 BFGS: 15 13:52:38 -146.336856 3.007488 BFGS: 16 13:52:38 -146.784976 2.995351 BFGS: 17 13:52:38 -147.229566 2.973769 BFGS: 18 13:52:38 -147.670850 2.953110 BFGS: 19 13:52:39 -148.108713 2.930357 BFGS: 20 13:52:39 -148.542982 2.906506 BFGS: 21 13:52:39 -148.973558 2.881773 BFGS: 22 13:52:39 -149.400318 2.856159 BFGS: 23 13:52:39 -149.823137 2.829657 BFGS: 24 13:52:39 -150.241885 2.802256 BFGS: 25 13:52:39 -150.656428 2.773941 BFGS: 26 13:52:39 -151.066631 2.744696 BFGS: 27 13:52:39 -151.472352 2.714504 BFGS: 28 13:52:39 -151.873449 2.683347 BFGS: 29 13:52:39 -152.269776 2.651205 BFGS: 30 13:52:39 -152.661183 2.618058 BFGS: 31 13:52:39 -153.047518 2.583887 BFGS: 32 13:52:39 -153.428626 2.548671 BFGS: 33 13:52:39 -153.804349 2.512389 BFGS: 34 13:52:39 -154.174526 2.475019 BFGS: 35 13:52:39 -154.538990 2.436539 BFGS: 36 13:52:39 -154.897574 2.396928 BFGS: 37 13:52:39 -155.250128 2.356437 BFGS: 38 13:52:39 -155.596457 2.314498 BFGS: 39 13:52:39 -155.936382 2.271358 BFGS: 40 13:52:39 -156.269721 2.226994 BFGS: 41 13:52:39 -156.596288 2.181382 BFGS: 42 13:52:39 -156.915895 2.134496 BFGS: 43 13:52:39 -157.228348 2.086314 BFGS: 44 13:52:39 -157.533452 2.036807 BFGS: 45 13:52:39 -157.831005 1.985952 BFGS: 46 13:52:39 -158.120804 1.933722 BFGS: 47 13:52:40 -158.402641 1.880090 BFGS: 48 13:52:40 -158.676304 1.825029 BFGS: 49 13:52:40 -158.941597 1.768986 BFGS: 50 13:52:40 -159.198399 1.711504 BFGS: 51 13:52:40 -159.446405 1.652181 BFGS: 52 13:52:40 -159.685338 1.591193 BFGS: 53 13:52:40 -159.914973 1.528601 BFGS: 54 13:52:40 -160.135077 1.464403 BFGS: 55 13:52:40 -160.345411 1.398578 BFGS: 56 13:52:40 -160.545729 1.331096 BFGS: 57 13:52:40 -160.735783 1.261930 BFGS: 58 13:52:40 -160.915320 1.191051 BFGS: 59 13:52:40 -161.084083 1.118429 BFGS: 60 13:52:40 -161.241810 1.044035 BFGS: 61 13:52:40 -161.388237 0.967842 BFGS: 62 13:52:40 -161.523094 0.889820 BFGS: 63 13:52:40 -161.646111 0.809945 BFGS: 64 13:52:40 -161.757059 0.728542 BFGS: 65 13:52:40 -161.855678 0.645088 BFGS: 66 13:52:40 -161.941626 0.559558 BFGS: 67 13:52:40 -162.014622 0.472048 BFGS: 68 13:52:40 -162.074387 0.382605 BFGS: 69 13:52:40 -162.120650 0.291246 BFGS: 70 13:52:40 -162.153147 0.198024 BFGS: 71 13:52:40 -162.171648 0.103095 BFGS: 72 13:52:40 -162.176272 0.023989 BFGS: 73 13:52:40 -162.176292 0.025697 BFGS: 74 13:52:40 -162.176454 0.035797 BFGS: 75 13:52:41 -162.176766 0.050053 BFGS: 76 13:52:41 -162.177695 0.083299 BFGS: 77 13:52:41 -162.179564 0.133290 BFGS: 78 13:52:41 -162.181671 0.180723 BFGS: 79 13:52:41 -162.184663 0.224870 BFGS: 80 13:52:41 -162.189080 0.265517 BFGS: 81 13:52:41 -162.195337 0.303827 BFGS: 82 13:52:41 -162.203569 0.339013 BFGS: 83 13:52:41 -162.213965 0.375727 BFGS: 84 13:52:41 -162.226656 0.409827 BFGS: 85 13:52:41 -162.241736 0.443464 BFGS: 86 13:52:41 -162.259286 0.477349 BFGS: 87 13:52:41 -162.279383 0.511341 BFGS: 88 13:52:41 -162.302088 0.545439 BFGS: 89 13:52:41 -162.327445 0.579602 BFGS: 90 13:52:41 -162.355491 0.614009 BFGS: 91 13:52:41 -162.386249 0.648329 BFGS: 92 13:52:41 -162.419730 0.682713 BFGS: 93 13:52:41 -162.455950 0.717133 BFGS: 94 13:52:41 -162.494934 0.751955 BFGS: 95 13:52:41 -162.536691 0.786386 BFGS: 96 13:52:41 -162.581252 0.820986 BFGS: 97 13:52:41 -162.628649 0.855770 BFGS: 98 13:52:41 -162.678916 0.890971 BFGS: 99 13:52:41 -162.732098 0.926282 BFGS: 100 13:52:41 -162.788253 0.961360 BFGS: 101 13:52:42 -162.847459 0.996746 BFGS: 102 13:52:42 -162.909811 1.032411 BFGS: 103 13:52:42 -162.975432 1.068456 BFGS: 104 13:52:42 -163.044477 1.104825 BFGS: 105 13:52:42 -163.117137 1.141749 BFGS: 106 13:52:42 -163.193647 1.179199 BFGS: 107 13:52:42 -163.274332 1.217131 BFGS: 108 13:52:42 -163.359636 1.255773 BFGS: 109 13:52:42 -163.450132 1.295948 BFGS: 110 13:52:42 -163.546527 1.336840 BFGS: 111 13:52:42 -163.649926 1.378641 BFGS: 112 13:52:42 -163.761822 1.422516 BFGS: 113 13:52:42 -163.884383 1.468071 BFGS: 114 13:52:42 -164.020925 1.516793 BFGS: 115 13:52:42 -164.176632 1.568713 BFGS: 116 13:52:42 -164.360112 1.625299 BFGS: 117 13:52:42 -164.586285 1.689232 BFGS: 118 13:52:42 -164.881870 1.762629 BFGS: 119 13:52:42 -165.297599 2.129160 BFGS: 120 13:52:42 -165.927615 2.818702 BFGS: 121 13:52:42 -166.705833 3.584559 BFGS: 122 13:52:42 -167.597265 4.336112 BFGS: 123 13:52:42 -168.594240 5.030744 BFGS: 124 13:52:42 -169.683691 5.639236 BFGS: 125 13:52:42 -170.849383 6.146506 BFGS: 126 13:52:42 -172.074430 6.550514 BFGS: 127 13:52:43 -173.343152 6.858429 BFGS: 128 13:52:43 -174.641699 7.081256 BFGS: 129 13:52:43 -175.954366 7.231605 BFGS: 130 13:52:43 -177.269577 7.310640 BFGS: 131 13:52:43 -178.577476 7.339450 BFGS: 132 13:52:43 -179.877851 7.283243 BFGS: 133 13:52:43 -181.157467 7.114711 BFGS: 134 13:52:43 -182.404364 6.838198 BFGS: 135 13:52:43 -183.599912 6.454967 BFGS: 136 13:52:43 -184.732056 5.978924 BFGS: 137 13:52:43 -185.794652 5.427385 BFGS: 138 13:52:43 -186.787415 4.819083 BFGS: 139 13:52:43 -187.711248 4.175920 BFGS: 140 13:52:43 -188.489860 3.587060 BFGS: 141 13:52:43 -189.106596 3.105437 BFGS: 142 13:52:43 -189.617183 2.709734 BFGS: 143 13:52:43 -190.056672 2.379866 BFGS: 144 13:52:43 -190.447521 2.265452 BFGS: 145 13:52:43 -190.804407 2.283029 BFGS: 146 13:52:43 -191.137032 2.300459 BFGS: 147 13:52:43 -191.452141 2.317088 BFGS: 148 13:52:43 -191.754609 2.333416 BFGS: 149 13:52:43 -192.048202 2.349738 BFGS: 150 13:52:43 -192.335815 2.367982 BFGS: 151 13:52:43 -192.620016 2.384816 BFGS: 152 13:52:43 -192.902593 2.402248 BFGS: 153 13:52:43 -193.185073 2.420198 BFGS: 154 13:52:44 -193.468428 2.438882 BFGS: 155 13:52:44 -193.751934 2.458700 BFGS: 156 13:52:44 -194.036448 2.480191 BFGS: 157 13:52:44 -194.322448 2.503692 BFGS: 158 13:52:44 -194.610506 2.527091 BFGS: 159 13:52:44 -194.900343 2.549361 BFGS: 160 13:52:44 -195.192365 2.574099 BFGS: 161 13:52:44 -195.487038 2.596015 BFGS: 162 13:52:44 -195.784850 2.620777 BFGS: 163 13:52:44 -196.086384 2.644521 BFGS: 164 13:52:44 -196.392348 2.669664 BFGS: 165 13:52:44 -196.703568 2.695800 BFGS: 166 13:52:44 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8631 13:59:18 -425.644490 0.234203 BFGS: 8632 13:59:18 -425.644490 0.234203 BFGS: 8633 13:59:18 -425.644490 0.234203 BFGS: 8634 13:59:18 -425.644490 0.234203 BFGS: 8635 13:59:18 -425.644490 0.234203 BFGS: 8636 13:59:18 -425.644490 0.234203 BFGS: 8637 13:59:18 -425.644490 0.234203 BFGS: 8638 13:59:18 -425.644490 0.234203 BFGS: 8639 13:59:18 -425.644490 0.234203 BFGS: 8640 13:59:18 -425.644490 0.234203 BFGS: 8641 13:59:18 -425.644490 0.234203 BFGS: 8642 13:59:18 -425.644490 0.234203 BFGS: 8643 13:59:18 -425.644490 0.234203 BFGS: 8644 13:59:18 -425.644490 0.234203 BFGS: 8645 13:59:18 -425.644490 0.234203 BFGS: 8646 13:59:18 -425.644490 0.234203 BFGS: 8647 13:59:18 -425.644490 0.234203 BFGS: 8648 13:59:18 -425.644490 0.234203 BFGS: 8649 13:59:19 -425.644490 0.234203 BFGS: 8650 13:59:19 -425.644490 0.234203 BFGS: 8651 13:59:19 -425.644490 0.234203 BFGS: 8652 13:59:19 -425.644490 0.234203 BFGS: 8653 13:59:19 -425.644490 0.234203 BFGS: 8654 13:59:19 -425.644490 0.234203 BFGS: 8655 13:59:19 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8704 13:59:21 -425.644490 0.234203 BFGS: 8705 13:59:21 -425.644490 0.234203 BFGS: 8706 13:59:21 -425.644490 0.234203 BFGS: 8707 13:59:21 -425.644490 0.234203 BFGS: 8708 13:59:21 -425.644490 0.234203 BFGS: 8709 13:59:21 -425.644490 0.234203 BFGS: 8710 13:59:21 -425.644490 0.234203 BFGS: 8711 13:59:21 -425.644490 0.234203 BFGS: 8712 13:59:21 -425.644490 0.234203 BFGS: 8713 13:59:21 -425.644490 0.234203 BFGS: 8714 13:59:22 -425.644490 0.234203 BFGS: 8715 13:59:22 -425.644490 0.234203 BFGS: 8716 13:59:22 -425.644490 0.234203 BFGS: 8717 13:59:22 -425.644490 0.234203 BFGS: 8718 13:59:22 -425.644490 0.234203 BFGS: 8719 13:59:22 -425.644490 0.234203 BFGS: 8720 13:59:22 -425.644490 0.234203 BFGS: 8721 13:59:22 -425.644490 0.234203 BFGS: 8722 13:59:22 -425.644490 0.234203 BFGS: 8723 13:59:22 -425.644490 0.234203 BFGS: 8724 13:59:22 -425.644490 0.234203 BFGS: 8725 13:59:22 -425.644490 0.234203 BFGS: 8726 13:59:22 -425.644490 0.234203 BFGS: 8727 13:59:22 -425.644490 0.234203 BFGS: 8728 13:59:22 -425.644490 0.234203 BFGS: 8729 13:59:22 -425.644490 0.234203 BFGS: 8730 13:59:22 -425.644490 0.234203 BFGS: 8731 13:59:22 -425.644490 0.234203 BFGS: 8732 13:59:22 -425.644490 0.234203 BFGS: 8733 13:59:22 -425.644490 0.234203 BFGS: 8734 13:59:22 -425.644490 0.234203 BFGS: 8735 13:59:23 -425.644490 0.234203 BFGS: 8736 13:59:23 -425.644490 0.234203 BFGS: 8737 13:59:23 -425.644490 0.234203 BFGS: 8738 13:59:23 -425.644490 0.234203 BFGS: 8739 13:59:23 -425.644490 0.234203 BFGS: 8740 13:59:23 -425.644490 0.234203 BFGS: 8741 13:59:23 -425.644490 0.234203 BFGS: 8742 13:59:23 -425.644490 0.234203 BFGS: 8743 13:59:23 -425.644490 0.234203 BFGS: 8744 13:59:23 -425.644490 0.234203 BFGS: 8745 13:59:23 -425.644490 0.234203 BFGS: 8746 13:59:23 -425.644490 0.234203 BFGS: 8747 13:59:23 -425.644490 0.234203 BFGS: 8748 13:59:23 -425.644490 0.234203 BFGS: 8749 13:59:23 -425.644490 0.234203 BFGS: 8750 13:59:23 -425.644490 0.234203 BFGS: 8751 13:59:23 -425.644490 0.234203 BFGS: 8752 13:59:23 -425.644490 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8777 13:59:24 -425.644490 0.234203 BFGS: 8778 13:59:25 -425.644490 0.234203 BFGS: 8779 13:59:25 -425.644490 0.234203 BFGS: 8780 13:59:25 -425.644490 0.234203 BFGS: 8781 13:59:25 -425.644490 0.234203 BFGS: 8782 13:59:25 -425.644490 0.234203 BFGS: 8783 13:59:25 -425.644490 0.234203 BFGS: 8784 13:59:25 -425.644490 0.234203 BFGS: 8785 13:59:25 -425.644490 0.234203 BFGS: 8786 13:59:25 -425.644490 0.234203 BFGS: 8787 13:59:25 -425.644490 0.234203 BFGS: 8788 13:59:25 -425.644490 0.234203 BFGS: 8789 13:59:25 -425.644490 0.234203 BFGS: 8790 13:59:25 -425.644490 0.234203 BFGS: 8791 13:59:25 -425.644490 0.234203 BFGS: 8792 13:59:25 -425.644490 0.234203 BFGS: 8793 13:59:25 -425.644490 0.234203 BFGS: 8794 13:59:25 -425.644490 0.234203 BFGS: 8795 13:59:25 -425.644490 0.234203 BFGS: 8796 13:59:25 -425.644490 0.234203 BFGS: 8797 13:59:25 -425.644490 0.234203 BFGS: 8798 13:59:25 -425.644490 0.234203 BFGS: 8799 13:59:25 -425.644490 0.234203 BFGS: 8800 13:59:26 -425.644490 0.234203 BFGS: 8801 13:59:26 -425.644490 0.234203 BFGS: 8802 13:59:26 -425.644490 0.234203 BFGS: 8803 13:59:26 -425.644490 0.234203 BFGS: 8804 13:59:26 -425.644490 0.234203 BFGS: 8805 13:59:26 -425.644490 0.234203 BFGS: 8806 13:59:26 -425.644490 0.234203 BFGS: 8807 13:59:26 -425.644490 0.234203 BFGS: 8808 13:59:26 -425.644490 0.234203 BFGS: 8809 13:59:26 -425.644490 0.234203 BFGS: 8810 13:59:26 -425.644490 0.234203 BFGS: 8811 13:59:26 -425.644490 0.234203 BFGS: 8812 13:59:26 -425.644490 0.234203 BFGS: 8813 13:59:26 -425.644490 0.234203 BFGS: 8814 13:59:26 -425.644490 0.234203 BFGS: 8815 13:59:26 -425.644490 0.234203 BFGS: 8816 13:59:26 -425.644490 0.234203 BFGS: 8817 13:59:26 -425.644490 0.234203 BFGS: 8818 13:59:26 -425.644490 0.234203 BFGS: 8819 13:59:26 -425.644490 0.234203 BFGS: 8820 13:59:26 -425.644490 0.234203 BFGS: 8821 13:59:26 -425.644490 0.234203 BFGS: 8822 13:59:27 -425.644490 0.234203 BFGS: 8823 13:59:27 -425.644490 0.234203 BFGS: 8824 13:59:27 -425.644490 0.234203 BFGS: 8825 13:59:27 -425.644490 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8850 13:59:28 -425.644490 0.234203 BFGS: 8851 13:59:28 -425.644490 0.234203 BFGS: 8852 13:59:28 -425.644490 0.234203 BFGS: 8853 13:59:28 -425.644490 0.234203 BFGS: 8854 13:59:28 -425.644490 0.234203 BFGS: 8855 13:59:28 -425.644490 0.234203 BFGS: 8856 13:59:28 -425.644490 0.234203 BFGS: 8857 13:59:28 -425.644490 0.234203 BFGS: 8858 13:59:28 -425.644490 0.234203 BFGS: 8859 13:59:28 -425.644490 0.234203 BFGS: 8860 13:59:28 -425.644490 0.234203 BFGS: 8861 13:59:28 -425.644490 0.234203 BFGS: 8862 13:59:28 -425.644490 0.234203 BFGS: 8863 13:59:28 -425.644490 0.234203 BFGS: 8864 13:59:28 -425.644490 0.234203 BFGS: 8865 13:59:29 -425.644490 0.234203 BFGS: 8866 13:59:29 -425.644490 0.234203 BFGS: 8867 13:59:29 -425.644490 0.234203 BFGS: 8868 13:59:29 -425.644490 0.234203 BFGS: 8869 13:59:29 -425.644490 0.234203 BFGS: 8870 13:59:29 -425.644490 0.234203 BFGS: 8871 13:59:29 -425.644490 0.234203 BFGS: 8872 13:59:29 -425.644490 0.234203 BFGS: 8873 13:59:29 -425.644490 0.234203 BFGS: 8874 13:59:29 -425.644490 0.234203 BFGS: 8875 13:59:29 -425.644490 0.234203 BFGS: 8876 13:59:29 -425.644490 0.234203 BFGS: 8877 13:59:29 -425.644490 0.234203 BFGS: 8878 13:59:29 -425.644490 0.234203 BFGS: 8879 13:59:29 -425.644490 0.234203 BFGS: 8880 13:59:29 -425.644490 0.234203 BFGS: 8881 13:59:29 -425.644490 0.234203 BFGS: 8882 13:59:29 -425.644490 0.234203 BFGS: 8883 13:59:29 -425.644490 0.234203 BFGS: 8884 13:59:29 -425.644490 0.234203 BFGS: 8885 13:59:29 -425.644490 0.234203 BFGS: 8886 13:59:30 -425.644490 0.234203 BFGS: 8887 13:59:30 -425.644490 0.234203 BFGS: 8888 13:59:30 -425.644490 0.234203 BFGS: 8889 13:59:30 -425.644490 0.234203 BFGS: 8890 13:59:30 -425.644490 0.234203 BFGS: 8891 13:59:30 -425.644490 0.234203 BFGS: 8892 13:59:30 -425.644490 0.234203 BFGS: 8893 13:59:30 -425.644490 0.234203 BFGS: 8894 13:59:30 -425.644490 0.234203 BFGS: 8895 13:59:30 -425.644490 0.234203 BFGS: 8896 13:59:30 -425.644490 0.234203 BFGS: 8897 13:59:30 -425.644490 0.234203 BFGS: 8898 13:59:30 -425.644490 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8923 13:59:31 -425.644490 0.234203 BFGS: 8924 13:59:31 -425.644490 0.234203 BFGS: 8925 13:59:31 -425.644490 0.234203 BFGS: 8926 13:59:31 -425.644490 0.234203 BFGS: 8927 13:59:31 -425.644490 0.234203 BFGS: 8928 13:59:31 -425.644490 0.234203 BFGS: 8929 13:59:32 -425.644490 0.234203 BFGS: 8930 13:59:32 -425.644490 0.234203 BFGS: 8931 13:59:32 -425.644490 0.234203 BFGS: 8932 13:59:32 -425.644490 0.234203 BFGS: 8933 13:59:32 -425.644490 0.234203 BFGS: 8934 13:59:32 -425.644490 0.234203 BFGS: 8935 13:59:32 -425.644490 0.234203 BFGS: 8936 13:59:32 -425.644490 0.234203 BFGS: 8937 13:59:32 -425.644490 0.234203 BFGS: 8938 13:59:32 -425.644490 0.234203 BFGS: 8939 13:59:32 -425.644490 0.234203 BFGS: 8940 13:59:32 -425.644490 0.234203 BFGS: 8941 13:59:32 -425.644490 0.234203 BFGS: 8942 13:59:32 -425.644490 0.234203 BFGS: 8943 13:59:32 -425.644490 0.234203 BFGS: 8944 13:59:32 -425.644490 0.234203 BFGS: 8945 13:59:32 -425.644490 0.234203 BFGS: 8946 13:59:32 -425.644490 0.234203 BFGS: 8947 13:59:32 -425.644490 0.234203 BFGS: 8948 13:59:32 -425.644490 0.234203 BFGS: 8949 13:59:32 -425.644490 0.234203 BFGS: 8950 13:59:32 -425.644490 0.234203 BFGS: 8951 13:59:33 -425.644490 0.234203 BFGS: 8952 13:59:33 -425.644490 0.234203 BFGS: 8953 13:59:33 -425.644490 0.234203 BFGS: 8954 13:59:33 -425.644490 0.234203 BFGS: 8955 13:59:33 -425.644490 0.234203 BFGS: 8956 13:59:33 -425.644490 0.234203 BFGS: 8957 13:59:33 -425.644490 0.234203 BFGS: 8958 13:59:33 -425.644490 0.234203 BFGS: 8959 13:59:33 -425.644490 0.234203 BFGS: 8960 13:59:33 -425.644490 0.234203 BFGS: 8961 13:59:33 -425.644490 0.234203 BFGS: 8962 13:59:33 -425.644490 0.234203 BFGS: 8963 13:59:33 -425.644490 0.234203 BFGS: 8964 13:59:33 -425.644490 0.234203 BFGS: 8965 13:59:33 -425.644490 0.234203 BFGS: 8966 13:59:33 -425.644490 0.234203 BFGS: 8967 13:59:33 -425.644490 0.234203 BFGS: 8968 13:59:33 -425.644490 0.234203 BFGS: 8969 13:59:33 -425.644490 0.234203 BFGS: 8970 13:59:33 -425.644490 0.234203 BFGS: 8971 13:59:33 -425.644490 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8996 13:59:35 -425.644490 0.234203 BFGS: 8997 13:59:35 -425.644490 0.234203 BFGS: 8998 13:59:35 -425.644490 0.234203 BFGS: 8999 13:59:35 -425.644490 0.234203 BFGS: 9000 13:59:35 -425.644490 0.234203 BFGS: 9001 13:59:35 -425.644490 0.234203 BFGS: 9002 13:59:35 -425.644490 0.234203 BFGS: 9003 13:59:35 -425.644490 0.234203 BFGS: 9004 13:59:35 -425.644490 0.234203 BFGS: 9005 13:59:35 -425.644490 0.234203 BFGS: 9006 13:59:35 -425.644490 0.234203 BFGS: 9007 13:59:35 -425.644490 0.234203 BFGS: 9008 13:59:35 -425.644490 0.234203 BFGS: 9009 13:59:35 -425.644490 0.234203 BFGS: 9010 13:59:35 -425.644490 0.234203 BFGS: 9011 13:59:35 -425.644490 0.234203 BFGS: 9012 13:59:35 -425.644490 0.234203 BFGS: 9013 13:59:35 -425.644490 0.234203 BFGS: 9014 13:59:35 -425.644490 0.234203 BFGS: 9015 13:59:35 -425.644490 0.234203 BFGS: 9016 13:59:36 -425.644490 0.234203 BFGS: 9017 13:59:36 -425.644490 0.234203 BFGS: 9018 13:59:36 -425.644490 0.234203 BFGS: 9019 13:59:36 -425.644490 0.234203 BFGS: 9020 13:59:36 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-425.644490 0.234203 BFGS: 9751 14:00:10 -425.644490 0.234203 BFGS: 9752 14:00:10 -425.644490 0.234203 BFGS: 9753 14:00:10 -425.644490 0.234203 BFGS: 9754 14:00:10 -425.644490 0.234203 BFGS: 9755 14:00:10 -425.644490 0.234203 BFGS: 9756 14:00:10 -425.644490 0.234203 BFGS: 9757 14:00:10 -425.644490 0.234203 BFGS: 9758 14:00:10 -425.644490 0.234203 BFGS: 9759 14:00:10 -425.644490 0.234203 BFGS: 9760 14:00:10 -425.644490 0.234203 BFGS: 9761 14:00:10 -425.644490 0.234203 BFGS: 9762 14:00:10 -425.644490 0.234203 BFGS: 9763 14:00:10 -425.644490 0.234203 BFGS: 9764 14:00:10 -425.644490 0.234203 BFGS: 9765 14:00:10 -425.644490 0.234203 BFGS: 9766 14:00:10 -425.644490 0.234203 BFGS: 9767 14:00:10 -425.644490 0.234203 BFGS: 9768 14:00:10 -425.644490 0.234203 BFGS: 9769 14:00:10 -425.644490 0.234203 BFGS: 9770 14:00:11 -425.644490 0.234203 BFGS: 9771 14:00:11 -425.644490 0.234203 BFGS: 9772 14:00:11 -425.644490 0.234203 BFGS: 9773 14:00:11 -425.644490 0.234203 BFGS: 9774 14:00:11 -425.644490 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9799 14:00:12 -425.644490 0.234203 BFGS: 9800 14:00:12 -425.644490 0.234203 BFGS: 9801 14:00:12 -425.644490 0.234203 BFGS: 9802 14:00:12 -425.644490 0.234203 BFGS: 9803 14:00:12 -425.644490 0.234203 BFGS: 9804 14:00:12 -425.644490 0.234203 BFGS: 9805 14:00:12 -425.644490 0.234203 BFGS: 9806 14:00:12 -425.644490 0.234203 BFGS: 9807 14:00:12 -425.644490 0.234203 BFGS: 9808 14:00:12 -425.644490 0.234203 BFGS: 9809 14:00:12 -425.644490 0.234203 BFGS: 9810 14:00:12 -425.644490 0.234203 BFGS: 9811 14:00:12 -425.644490 0.234203 BFGS: 9812 14:00:12 -425.644490 0.234203 BFGS: 9813 14:00:13 -425.644490 0.234203 BFGS: 9814 14:00:13 -425.644490 0.234203 BFGS: 9815 14:00:13 -425.644490 0.234203 BFGS: 9816 14:00:13 -425.644490 0.234203 BFGS: 9817 14:00:13 -425.644490 0.234203 BFGS: 9818 14:00:13 -425.644490 0.234203 BFGS: 9819 14:00:13 -425.644490 0.234203 BFGS: 9820 14:00:13 -425.644490 0.234203 BFGS: 9821 14:00:13 -425.644490 0.234203 BFGS: 9822 14:00:13 -425.644490 0.234203 BFGS: 9823 14:00:13 -425.644490 0.234203 BFGS: 9824 14:00:13 -425.644490 0.234203 BFGS: 9825 14:00:13 -425.644490 0.234203 BFGS: 9826 14:00:13 -425.644490 0.234203 BFGS: 9827 14:00:13 -425.644490 0.234203 BFGS: 9828 14:00:13 -425.644490 0.234203 BFGS: 9829 14:00:13 -425.644490 0.234203 BFGS: 9830 14:00:13 -425.644490 0.234203 BFGS: 9831 14:00:13 -425.644490 0.234203 BFGS: 9832 14:00:13 -425.644490 0.234203 BFGS: 9833 14:00:13 -425.644490 0.234203 BFGS: 9834 14:00:14 -425.644490 0.234203 BFGS: 9835 14:00:14 -425.644490 0.234203 BFGS: 9836 14:00:14 -425.644490 0.234203 BFGS: 9837 14:00:14 -425.644490 0.234203 BFGS: 9838 14:00:14 -425.644490 0.234203 BFGS: 9839 14:00:14 -425.644490 0.234203 BFGS: 9840 14:00:14 -425.644490 0.234203 BFGS: 9841 14:00:14 -425.644490 0.234203 BFGS: 9842 14:00:14 -425.644490 0.234203 BFGS: 9843 14:00:14 -425.644490 0.234203 BFGS: 9844 14:00:14 -425.644490 0.234203 BFGS: 9845 14:00:14 -425.644490 0.234203 BFGS: 9846 14:00:14 -425.644490 0.234203 BFGS: 9847 14:00:14 -425.644490 0.234203 BFGS: 9848 14:00:14 -425.644490 0.234203 BFGS: 9849 14:00:14 -425.644490 0.234203 BFGS: 9850 14:00:14 -425.644490 0.234203 BFGS: 9851 14:00:14 -425.644490 0.234203 BFGS: 9852 14:00:14 -425.644490 0.234203 BFGS: 9853 14:00:14 -425.644490 0.234203 BFGS: 9854 14:00:14 -425.644490 0.234203 BFGS: 9855 14:00:14 -425.644490 0.234203 BFGS: 9856 14:00:15 -425.644490 0.234203 BFGS: 9857 14:00:15 -425.644490 0.234203 BFGS: 9858 14:00:15 -425.644490 0.234203 BFGS: 9859 14:00:15 -425.644490 0.234203 BFGS: 9860 14:00:15 -425.644490 0.234203 BFGS: 9861 14:00:15 -425.644490 0.234203 BFGS: 9862 14:00:15 -425.644490 0.234203 BFGS: 9863 14:00:15 -425.644490 0.234203 BFGS: 9864 14:00:15 -425.644490 0.234203 BFGS: 9865 14:00:15 -425.644490 0.234203 BFGS: 9866 14:00:15 -425.644490 0.234203 BFGS: 9867 14:00:15 -425.644490 0.234203 BFGS: 9868 14:00:15 -425.644490 0.234203 BFGS: 9869 14:00:15 -425.644490 0.234203 BFGS: 9870 14:00:15 -425.644490 0.234203 BFGS: 9871 14:00:15 -425.644490 0.234203 BFGS: 9872 14:00:15 -425.644490 0.234203 BFGS: 9873 14:00:15 -425.644490 0.234203 BFGS: 9874 14:00:15 -425.644490 0.234203 BFGS: 9875 14:00:15 -425.644490 0.234203 BFGS: 9876 14:00:15 -425.644490 0.234203 BFGS: 9877 14:00:16 -425.644490 0.234203 BFGS: 9878 14:00:16 -425.644490 0.234203 BFGS: 9879 14:00:16 -425.644490 0.234203 BFGS: 9880 14:00:16 -425.644490 0.234203 BFGS: 9881 14:00:16 -425.644490 0.234203 BFGS: 9882 14:00:16 -425.644490 0.234203 BFGS: 9883 14:00:16 -425.644490 0.234203 BFGS: 9884 14:00:16 -425.644490 0.234203 BFGS: 9885 14:00:16 -425.644490 0.234203 BFGS: 9886 14:00:16 -425.644490 0.234203 BFGS: 9887 14:00:16 -425.644490 0.234203 BFGS: 9888 14:00:16 -425.644490 0.234203 BFGS: 9889 14:00:16 -425.644490 0.234203 BFGS: 9890 14:00:16 -425.644490 0.234203 BFGS: 9891 14:00:16 -425.644490 0.234203 BFGS: 9892 14:00:16 -425.644490 0.234203 BFGS: 9893 14:00:16 -425.644490 0.234203 BFGS: 9894 14:00:16 -425.644490 0.234203 BFGS: 9895 14:00:16 -425.644490 0.234203 BFGS: 9896 14:00:16 -425.644490 0.234203 BFGS: 9897 14:00:16 -425.644490 0.234203 BFGS: 9898 14:00:16 -425.644490 0.234203 BFGS: 9899 14:00:17 -425.644490 0.234203 BFGS: 9900 14:00:17 -425.644490 0.234203 BFGS: 9901 14:00:17 -425.644490 0.234203 BFGS: 9902 14:00:17 -425.644490 0.234203 BFGS: 9903 14:00:17 -425.644490 0.234203 BFGS: 9904 14:00:17 -425.644490 0.234203 BFGS: 9905 14:00:17 -425.644490 0.234203 BFGS: 9906 14:00:17 -425.644490 0.234203 BFGS: 9907 14:00:17 -425.644490 0.234203 BFGS: 9908 14:00:17 -425.644490 0.234203 BFGS: 9909 14:00:17 -425.644490 0.234203 BFGS: 9910 14:00:17 -425.644490 0.234203 BFGS: 9911 14:00:17 -425.644490 0.234203 BFGS: 9912 14:00:17 -425.644490 0.234203 BFGS: 9913 14:00:17 -425.644490 0.234203 BFGS: 9914 14:00:17 -425.644490 0.234203 BFGS: 9915 14:00:17 -425.644490 0.234203 BFGS: 9916 14:00:17 -425.644490 0.234203 BFGS: 9917 14:00:17 -425.644490 0.234203 BFGS: 9918 14:00:17 -425.644490 0.234203 BFGS: 9919 14:00:17 -425.644490 0.234203 BFGS: 9920 14:00:18 -425.644490 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9945 14:00:19 -425.644490 0.234203 BFGS: 9946 14:00:19 -425.644490 0.234203 BFGS: 9947 14:00:19 -425.644490 0.234203 BFGS: 9948 14:00:19 -425.644490 0.234203 BFGS: 9949 14:00:19 -425.644490 0.234203 BFGS: 9950 14:00:19 -425.644490 0.234203 BFGS: 9951 14:00:19 -425.644490 0.234203 BFGS: 9952 14:00:19 -425.644490 0.234203 BFGS: 9953 14:00:19 -425.644490 0.234203 BFGS: 9954 14:00:19 -425.644490 0.234203 BFGS: 9955 14:00:19 -425.644490 0.234203 BFGS: 9956 14:00:19 -425.644490 0.234203 BFGS: 9957 14:00:19 -425.644490 0.234203 BFGS: 9958 14:00:19 -425.644490 0.234203 BFGS: 9959 14:00:19 -425.644490 0.234203 BFGS: 9960 14:00:19 -425.644490 0.234203 BFGS: 9961 14:00:19 -425.644490 0.234203 BFGS: 9962 14:00:19 -425.644490 0.234203 BFGS: 9963 14:00:20 -425.644490 0.234203 BFGS: 9964 14:00:20 -425.644490 0.234203 BFGS: 9965 14:00:20 -425.644490 0.234203 BFGS: 9966 14:00:20 -425.644490 0.234203 BFGS: 9967 14:00:20 -425.644490 0.234203 BFGS: 9968 14:00:20 -425.644490 0.234203 BFGS: 9969 14:00:20 -425.644490 0.234203 BFGS: 9970 14:00:20 -425.644490 0.234203 BFGS: 9971 14:00:20 -425.644490 0.234203 BFGS: 9972 14:00:20 -425.644490 0.234203 BFGS: 9973 14:00:20 -425.644490 0.234203 BFGS: 9974 14:00:20 -425.644490 0.234203 BFGS: 9975 14:00:20 -425.644490 0.234203 BFGS: 9976 14:00:20 -425.644490 0.234203 BFGS: 9977 14:00:20 -425.644490 0.234203 BFGS: 9978 14:00:20 -425.644490 0.234203 BFGS: 9979 14:00:20 -425.644490 0.234203 BFGS: 9980 14:00:20 -425.644490 0.234203 BFGS: 9981 14:00:20 -425.644490 0.234203 BFGS: 9982 14:00:20 -425.644490 0.234203 BFGS: 9983 14:00:20 -425.644490 0.234203 BFGS: 9984 14:00:20 -425.644490 0.234203 BFGS: 9985 14:00:21 -425.644490 0.234203 BFGS: 9986 14:00:21 -425.644490 0.234203 BFGS: 9987 14:00:21 -425.644490 0.234203 BFGS: 9988 14:00:21 -425.644490 0.234203 BFGS: 9989 14:00:21 -425.644490 0.234203 BFGS: 9990 14:00:21 -425.644490 0.234203 BFGS: 9991 14:00:21 -425.644490 0.234203 BFGS: 9992 14:00:21 -425.644490 0.234203 BFGS: 9993 14:00:21 -425.644490 0.234203 BFGS: 9994 14:00:21 -425.644490 0.234203 BFGS: 9995 14:00:21 -425.644490 0.234203 BFGS: 9996 14:00:21 -425.644490 0.234203 BFGS: 9997 14:00:21 -425.644490 0.234203 BFGS: 9998 14:00:21 -425.644490 0.234203 BFGS: 9999 14:00:21 -425.644490 0.234203 BFGS: 10000 14:00:21 -425.644490 0.234203 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.3888786933658687 eV/Angstrom Maximum stress component: 0.009007692833699102 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 5.46234750e-02] [6.56034129e-27 1.30884600e-26 9.52256204e-01] [0.00000000e+00 0.00000000e+00 8.01093113e-01] [5.00035725e-29 1.02788953e-28 7.06023900e-01] [0.00000000e+00 0.00000000e+00 6.15965334e-01] [4.27476426e-28 9.42232067e-28 4.75086401e-01] [7.57431271e-28 1.55896578e-27 3.84694310e-01] [0.00000000e+00 0.00000000e+00 2.44670897e-01] [6.54902991e-28 1.33197351e-27 1.49420826e-01] [3.33333333e-01 6.66666667e-01 9.76086597e-01] [3.33333333e-01 6.66666667e-01 6.94250359e-02] [3.33333333e-01 6.66666667e-01 7.86922323e-01] [3.33333333e-01 6.66666667e-01 2.19216086e-01] [3.33333333e-01 6.66666667e-01 6.81326846e-01] [3.33333333e-01 6.66666667e-01 3.14467880e-01] [3.33333333e-01 6.66666667e-01 8.81622085e-01] [3.33333333e-01 6.66666667e-01 4.16430603e-01] [6.66666667e-01 3.33333333e-01 5.46058570e-01] [6.66666667e-01 3.33333333e-01 8.12154961e-01] [6.66666667e-01 3.33333333e-01 7.96444262e-02] [6.66666667e-01 3.33333333e-01 9.65399189e-01] [6.66666667e-01 3.33333333e-01 6.47945199e-01] [6.66666667e-01 3.33333333e-01 2.32266254e-01] [6.66666667e-01 3.33333333e-01 4.49152914e-01] [0.00000000e+00 0.00000000e+00 5.67493885e-01] [1.00998116e-28 1.97012159e-28 4.30267552e-01] [0.00000000e+00 0.00000000e+00 3.36091884e-01] [2.21182948e-27 4.57410840e-27 6.61446732e-01] [6.49147667e-28 1.25059892e-27 1.98230590e-01] [0.00000000e+00 0.00000000e+00 7.53432222e-01] [1.14720360e-28 2.16285088e-28 1.01899989e-01] [0.00000000e+00 0.00000000e+00 3.35558768e-04] [2.90296603e-27 5.99602224e-27 9.00590006e-01] [3.33333333e-01 6.66666667e-01 3.64263495e-01] [3.33333333e-01 6.66666667e-01 9.30142398e-01] [3.33333333e-01 6.66666667e-01 8.34181947e-01] [3.33333333e-01 6.66666667e-01 7.31041976e-01] [3.33333333e-01 6.66666667e-01 6.31357208e-01] [3.33333333e-01 6.66666667e-01 2.66690670e-01] [3.33333333e-01 6.66666667e-01 1.68058421e-01] [3.33333333e-01 6.66666667e-01 2.25033526e-02] [6.66666667e-01 3.33333333e-01 5.95744845e-01] [6.66666667e-01 3.33333333e-01 3.24412562e-02] [6.66666667e-01 3.33333333e-01 4.97946469e-01] [6.66666667e-01 3.33333333e-01 7.65162830e-01] [6.66666667e-01 3.33333333e-01 1.83106223e-01] [6.66666667e-01 3.33333333e-01 9.15980083e-01] [6.66666667e-01 3.33333333e-01 3.99688312e-01]] cellpar = Cell([[3.4029422980148394, -2.892227073299571e-17, 8.080330279294113e-17], [-1.7014711490074197, 2.9470344776928843, 1.8692176643033956e-14], [2.2539884522220268e-15, 4.45613590249352e-13, 44.85629652388695]]) forces = [[ 1.85003071e-19 3.65751131e-17 3.68171922e-03] [ 5.56461913e-19 1.10012538e-16 1.10740676e-02] [-8.80503462e-18 -1.74075563e-15 -1.75227714e-01] [ 5.11681370e-18 1.01159424e-15 1.01828966e-01] [ 5.79127814e-19 1.14493588e-16 1.15251384e-02] [ 8.57916713e-19 1.69610162e-16 1.70732758e-02] [-3.08419000e-18 -6.09744464e-16 -6.13780169e-02] [ 9.89725867e-18 1.95668836e-15 1.96963906e-01] [ 9.36504805e-19 1.85147030e-16 1.86372460e-02] [ 9.08882723e-18 1.79686144e-15 1.80875430e-01] [-9.62020333e-18 -1.90191451e-15 -1.91450268e-01] [-1.29868883e-18 -2.56750823e-16 -2.58450176e-02] [-2.74896379e-18 -5.43470230e-16 -5.47067287e-02] [ 1.88331427e-17 3.72331293e-15 3.74795635e-01] [-1.01876417e-18 -2.01409710e-16 -2.02742777e-02] [ 5.64623559e-19 1.11626096e-16 1.12364914e-02] [-1.15755724e-17 -2.28849105e-15 -2.30363784e-01] [-8.32346716e-19 -1.64554973e-16 -1.65644110e-02] [ 7.02664076e-18 1.38916711e-15 1.39836156e-01] [ 7.97779627e-18 1.57721058e-15 1.58764964e-01] [-1.27433807e-17 -2.51936677e-15 -2.53604166e-01] [-1.00971750e-17 -1.99621182e-15 -2.00942411e-01] [-1.29557130e-17 -2.56134489e-15 -2.57829762e-01] [ 1.95408037e-17 3.86321752e-15 3.88878693e-01] [-1.85990241e-18 -3.67702767e-16 -3.70136475e-02] [-4.54721486e-18 -8.98984525e-16 -9.04934618e-02] [-3.40802736e-18 -6.73767121e-16 -6.78226571e-02] [-3.44772934e-18 -6.81616203e-16 -6.86127604e-02] [ 1.38705158e-17 2.74220142e-15 2.76035118e-01] [-4.53444500e-18 -8.96459923e-16 -9.02393307e-02] [ 4.44210203e-18 8.78203716e-16 8.84016268e-02] [ 3.19345811e-18 6.31346772e-16 6.35525456e-02] [-3.05400807e-19 -6.03777494e-17 -6.07773706e-03] [-1.19556929e-17 -2.36364088e-15 -2.37928507e-01] [ 1.22234462e-17 2.41657571e-15 2.43257025e-01] [ 3.01655392e-18 5.96372808e-16 6.00320011e-02] [ 3.25404672e-18 6.43325142e-16 6.47583107e-02] [ 1.42757314e-18 2.82231255e-16 2.84099255e-02] [ 1.74232619e-18 3.44457945e-16 3.46737803e-02] [-7.16786822e-20 -1.41708778e-17 -1.42646703e-03] [-7.03826813e-18 -1.39146584e-15 -1.40067551e-01] [-1.30098616e-17 -2.57205006e-15 -2.58907364e-01] [ 8.29499732e-18 1.63992124e-15 1.65077536e-01] [ 4.48824864e-19 8.87326902e-17 8.93199838e-03] [ 7.77753815e-18 1.53761954e-15 1.54779656e-01] [-7.30291179e-18 -1.44378590e-15 -1.45334186e-01] [-8.53251190e-18 -1.68687788e-15 -1.69804279e-01] [-5.86259389e-20 -1.15903500e-17 -1.16670629e-03]] stress = [ 9.00769283e-03 9.00769283e-03 -1.56096599e-03 -7.85569325e-17 -2.15727084e-18 7.66985913e-19] energy per atom = -8.867593551997453 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.0729157 ] [0. 0. 0.82290415] [0. 0. 0.69793468] [0. 0. 0.90623453] [0. 0. 0.98956372] [0. 0. 0.57291733] [0. 0. 0.44791636] [0. 0. 0.32291668] [0. 0. 0.1979169 ] [0.33333333 0.66666667 0.73957994] [0.33333333 0.66666667 0.03126596] [0.33333333 0.66666667 0.15624898] [0.33333333 0.66666667 0.28124904] [0.33333333 0.66666667 0.40624856] [0.33333333 0.66666667 0.53124914] [0.33333333 0.66666667 0.8645985 ] [0.33333333 0.66666667 0.65623478] [0.66666667 0.33333333 0.78125131] [0.66666667 0.33333333 0.11457899] [0.66666667 0.33333333 0.23957923] [0.66666667 0.33333333 0.3645788 ] [0.66666667 0.33333333 0.94793551] [0.66666667 0.33333333 0.4895788 ] [0.66666667 0.33333333 0.61458003] [0. 0. 0.41667048] [0. 0. 0.29167014] [0. 0. 0.54166996] [0. 0. 0.16667009] [0. 0. 0.04166953] [0. 0. 0.66667036] [0. 0. 0.79166696] [0. 0. 0.87499769] [0. 0. 0.95833256] [0.33333333 0.66666667 0. ] [0.33333333 0.66666667 0.12500089] [0.33333333 0.66666667 0.83332928] [0.33333333 0.66666667 0.2500008 ] [0.33333333 0.66666667 0.70833086] [0.33333333 0.66666667 0.37500105] [0.33333333 0.66666667 0.6249985 ] [0.33333333 0.66666667 0.50000092] [0.66666667 0.33333333 0.45833515] [0.66666667 0.33333333 0.58333413] [0.66666667 0.33333333 0.33333493] [0.66666667 0.33333333 0.74999894] [0.66666667 0.33333333 0.20833474] [0.66666667 0.33333333 0.0833342 ] [0.66666667 0.33333333 0.91666947]] spacegroup = 156 cell = [[3.7986, 0, 0], [-1.8993, 3.2896840988156, 0], [0, 0, 74.4819]] ========================================= Step Time Energy fmax BFGS: 0 14:00:25 -139.398747 3.228016 BFGS: 1 14:00:26 -139.840862 3.217070 BFGS: 2 14:00:26 -140.318641 3.204842 BFGS: 3 14:00:26 -140.794665 3.192179 BFGS: 4 14:00:26 -141.268833 3.179034 BFGS: 5 14:00:26 -141.741046 3.165369 BFGS: 6 14:00:26 -142.211201 3.151152 BFGS: 7 14:00:26 -142.679201 3.136353 BFGS: 8 14:00:26 -143.144944 3.120947 BFGS: 9 14:00:26 -143.608331 3.104912 BFGS: 10 14:00:26 -144.069258 3.088225 BFGS: 11 14:00:26 -144.527623 3.070869 BFGS: 12 14:00:26 -144.983321 3.052826 BFGS: 13 14:00:26 -145.436245 3.034077 BFGS: 14 14:00:26 -145.886287 3.014607 BFGS: 15 14:00:26 -146.334466 3.012834 BFGS: 16 14:00:26 -146.782372 2.995272 BFGS: 17 14:00:26 -147.226974 2.973685 BFGS: 18 14:00:26 -147.668270 2.952041 BFGS: 19 14:00:26 -148.106199 2.930163 BFGS: 20 14:00:26 -148.540509 2.906338 BFGS: 21 14:00:26 -148.971123 2.881616 BFGS: 22 14:00:26 -149.397923 2.856003 BFGS: 23 14:00:26 -149.820784 2.829495 BFGS: 24 14:00:26 -150.239577 2.802085 BFGS: 25 14:00:26 -150.654168 2.773758 BFGS: 26 14:00:26 -151.064421 2.744499 BFGS: 27 14:00:26 -151.470195 2.714292 BFGS: 28 14:00:26 -151.871347 2.683118 BFGS: 29 14:00:26 -152.267732 2.650958 BFGS: 30 14:00:26 -152.659200 2.617793 BFGS: 31 14:00:27 -153.045598 2.583603 BFGS: 32 14:00:27 -153.426772 2.548366 BFGS: 33 14:00:27 -153.802563 2.512062 BFGS: 34 14:00:27 -154.172808 2.474670 BFGS: 35 14:00:27 -154.537344 2.436167 BFGS: 36 14:00:27 -154.896001 2.396531 BFGS: 37 14:00:27 -155.248617 2.355946 BFGS: 38 14:00:27 -155.595020 2.314047 BFGS: 39 14:00:27 -155.935021 2.270878 BFGS: 40 14:00:27 -156.268437 2.226484 BFGS: 41 14:00:27 -156.595082 2.180841 BFGS: 42 14:00:27 -156.914766 2.133923 BFGS: 43 14:00:27 -157.227298 2.085706 BFGS: 44 14:00:27 -157.532479 2.036164 BFGS: 45 14:00:27 -157.830111 1.985270 BFGS: 46 14:00:27 -158.119987 1.933000 BFGS: 47 14:00:27 -158.401900 1.879327 BFGS: 48 14:00:27 -158.675638 1.824222 BFGS: 49 14:00:27 -158.940990 1.767778 BFGS: 50 14:00:27 -159.197809 1.710533 BFGS: 51 14:00:27 -159.445882 1.651252 BFGS: 52 14:00:27 -159.684877 1.590184 BFGS: 53 14:00:27 -159.914573 1.527527 BFGS: 54 14:00:27 -160.134736 1.463266 BFGS: 55 14:00:27 -160.345124 1.397375 BFGS: 56 14:00:27 -160.545493 1.329825 BFGS: 57 14:00:27 -160.735592 1.260586 BFGS: 58 14:00:28 -160.915169 1.189630 BFGS: 59 14:00:28 -161.083964 1.116926 BFGS: 60 14:00:28 -161.241717 1.042445 BFGS: 61 14:00:28 -161.388161 0.966159 BFGS: 62 14:00:28 -161.523027 0.888039 BFGS: 63 14:00:28 -161.646041 0.808058 BFGS: 64 14:00:28 -161.756978 0.726668 BFGS: 65 14:00:28 -161.855571 0.643019 BFGS: 66 14:00:28 -161.941477 0.557310 BFGS: 67 14:00:28 -162.014414 0.469660 BFGS: 68 14:00:28 -162.074101 0.380064 BFGS: 69 14:00:28 -162.120263 0.288535 BFGS: 70 14:00:28 -162.152633 0.195124 BFGS: 71 14:00:28 -162.170974 0.099977 BFGS: 72 14:00:28 -162.175441 0.022169 BFGS: 73 14:00:28 -162.175461 0.023833 BFGS: 74 14:00:28 -162.175625 0.034070 BFGS: 75 14:00:28 -162.175953 0.049219 BFGS: 76 14:00:28 -162.177042 0.088601 BFGS: 77 14:00:28 -162.179241 0.148021 BFGS: 78 14:00:28 -162.181512 0.208061 BFGS: 79 14:00:28 -162.184094 0.269243 BFGS: 80 14:00:28 -162.187348 0.332273 BFGS: 81 14:00:28 -162.191623 0.394295 BFGS: 82 14:00:28 -162.197243 0.456355 BFGS: 83 14:00:28 -162.204568 0.518283 BFGS: 84 14:00:28 -162.213975 0.578817 BFGS: 85 14:00:29 -162.225809 0.638785 BFGS: 86 14:00:29 -162.240411 0.697086 BFGS: 87 14:00:29 -162.258072 0.754299 BFGS: 88 14:00:29 -162.279100 0.810642 BFGS: 89 14:00:29 -162.303836 0.867188 BFGS: 90 14:00:29 -162.332512 0.920874 BFGS: 91 14:00:29 -162.365420 0.974272 BFGS: 92 14:00:29 -162.402829 1.026039 BFGS: 93 14:00:29 -162.445088 1.077978 BFGS: 94 14:00:29 -162.492483 1.128631 BFGS: 95 14:00:29 -162.545315 1.178574 BFGS: 96 14:00:29 -162.603935 1.228350 BFGS: 97 14:00:29 -162.668783 1.278220 BFGS: 98 14:00:29 -162.740309 1.327534 BFGS: 99 14:00:29 -162.819003 1.376969 BFGS: 100 14:00:29 -162.905503 1.426794 BFGS: 101 14:00:29 -163.000566 1.476956 BFGS: 102 14:00:29 -163.105189 1.528167 BFGS: 103 14:00:29 -163.220605 1.579546 BFGS: 104 14:00:29 -163.348357 1.631841 BFGS: 105 14:00:29 -163.490707 1.687133 BFGS: 106 14:00:29 -163.650400 1.741944 BFGS: 107 14:00:29 -163.831560 1.799395 BFGS: 108 14:00:29 -164.040364 1.858052 BFGS: 109 14:00:29 -164.285753 1.918671 BFGS: 110 14:00:29 -164.581710 1.981028 BFGS: 111 14:00:29 -164.949906 2.300377 BFGS: 112 14:00:30 -165.423239 2.695341 BFGS: 113 14:00:30 -166.048137 3.379121 BFGS: 114 14:00:30 -166.790222 4.145479 BFGS: 115 14:00:30 -167.576039 4.815979 BFGS: 116 14:00:30 -168.407913 5.376148 BFGS: 117 14:00:30 -169.291737 5.832766 BFGS: 118 14:00:30 -170.234285 6.196757 BFGS: 119 14:00:30 -171.242488 6.479312 BFGS: 120 14:00:30 -172.322351 6.689279 BFGS: 121 14:00:30 -173.478171 6.830275 BFGS: 122 14:00:30 -174.712416 7.026571 BFGS: 123 14:00:30 -175.966954 7.412914 BFGS: 124 14:00:30 -177.152989 7.697490 BFGS: 125 14:00:30 -178.261027 7.887361 BFGS: 126 14:00:30 -179.277731 7.997413 BFGS: 127 14:00:30 -180.521047 7.912149 BFGS: 128 14:00:30 -181.506299 7.816753 BFGS: 129 14:00:30 -182.506052 7.608561 BFGS: 130 14:00:30 -183.516499 7.311106 BFGS: 131 14:00:30 -184.516310 6.904534 BFGS: 132 14:00:30 -185.479537 6.416595 BFGS: 133 14:00:30 -186.383456 5.869518 BFGS: 134 14:00:30 -187.214735 5.277094 BFGS: 135 14:00:30 -187.972156 4.659485 BFGS: 136 14:00:30 -188.660236 4.033147 BFGS: 137 14:00:30 -189.285324 3.413313 BFGS: 138 14:00:30 -189.854486 2.806306 BFGS: 139 14:00:30 -190.372697 2.220771 BFGS: 140 14:00:31 -190.844484 1.659627 BFGS: 141 14:00:31 -191.262072 1.615741 BFGS: 142 14:00:31 -191.616593 1.606380 BFGS: 143 14:00:31 -191.919124 1.593016 BFGS: 144 14:00:31 -192.179103 1.580594 BFGS: 145 14:00:31 -192.403929 1.564829 BFGS: 146 14:00:31 -192.600509 1.549246 BFGS: 147 14:00:31 -192.774525 1.532970 BFGS: 148 14:00:31 -192.931443 1.518550 BFGS: 149 14:00:31 -193.075839 1.504300 BFGS: 150 14:00:31 -193.212209 1.574454 BFGS: 151 14:00:31 -193.344333 1.740042 BFGS: 152 14:00:31 -193.475251 1.893666 BFGS: 153 14:00:31 -193.607351 2.038642 BFGS: 154 14:00:31 -193.742566 2.178327 BFGS: 155 14:00:31 -193.881992 2.315552 BFGS: 156 14:00:31 -194.026078 2.452324 BFGS: 157 14:00:31 -194.186445 2.592655 BFGS: 158 14:00:31 -194.386705 2.746101 BFGS: 159 14:00:31 -194.661895 2.915159 BFGS: 160 14:00:31 -194.969313 3.059842 BFGS: 161 14:00:31 -195.332629 3.884311 BFGS: 162 14:00:31 -195.760734 4.734270 BFGS: 163 14:00:31 -196.252860 5.533320 BFGS: 164 14:00:31 -196.803502 6.231882 BFGS: 165 14:00:31 -197.401432 6.802667 BFGS: 166 14:00:31 -198.031559 7.233141 BFGS: 167 14:00:32 -198.678015 7.552718 BFGS: 168 14:00:32 -199.328229 7.766362 BFGS: 169 14:00:32 -199.970805 7.896461 BFGS: 170 14:00:32 -200.590852 7.960177 BFGS: 171 14:00:32 -201.166945 7.973634 BFGS: 172 14:00:32 -201.730172 7.905677 BFGS: 173 14:00:32 -202.324166 7.718096 BFGS: 174 14:00:32 -202.991822 7.368082 BFGS: 175 14:00:32 -203.744726 6.817937 BFGS: 176 14:00:32 -204.530427 6.091997 BFGS: 177 14:00:32 -205.352292 5.195519 BFGS: 178 14:00:32 -206.224324 4.137578 BFGS: 179 14:00:32 -206.925556 3.397147 BFGS: 180 14:00:32 -207.562769 3.362763 BFGS: 181 14:00:32 -208.186318 3.769606 BFGS: 182 14:00:32 -208.806390 4.120898 BFGS: 183 14:00:32 -209.420273 4.415922 BFGS: 184 14:00:32 -210.024968 4.659250 BFGS: 185 14:00:32 -210.617036 5.160418 BFGS: 186 14:00:32 -211.193609 5.555448 BFGS: 187 14:00:32 -211.752545 5.844320 BFGS: 188 14:00:32 -212.292951 6.030177 BFGS: 189 14:00:32 -212.812228 6.116098 BFGS: 190 14:00:32 -213.314697 6.102813 BFGS: 191 14:00:32 -213.802082 5.989676 BFGS: 192 14:00:33 -214.277622 5.774858 BFGS: 193 14:00:33 -214.748264 5.454047 BFGS: 194 14:00:33 -215.223697 5.359779 BFGS: 195 14:00:33 -215.716366 5.525506 BFGS: 196 14:00:33 -216.238378 5.809657 BFGS: 197 14:00:33 -216.722247 6.282170 BFGS: 198 14:00:33 -217.341032 7.154662 BFGS: 199 14:00:33 -217.908502 7.628739 BFGS: 200 14:00:33 -218.546082 8.810960 BFGS: 201 14:00:33 -219.249856 9.838383 BFGS: 202 14:00:33 -219.998297 10.604729 BFGS: 203 14:00:33 -220.764360 11.071976 BFGS: 204 14:00:33 -221.515331 11.220637 BFGS: 205 14:00:33 -222.226525 11.063707 BFGS: 206 14:00:33 -222.919079 10.610223 BFGS: 207 14:00:33 -223.606635 9.891085 BFGS: 208 14:00:33 -224.293469 8.949998 BFGS: 209 14:00:33 -224.978163 7.830269 BFGS: 210 14:00:33 -225.659453 6.567903 BFGS: 211 14:00:33 -226.339094 5.190626 BFGS: 212 14:00:33 -227.022649 4.043448 BFGS: 213 14:00:33 -227.593935 4.084574 BFGS: 214 14:00:33 -228.086869 4.116103 BFGS: 215 14:00:33 -228.536968 4.134996 BFGS: 216 14:00:34 -228.959138 4.142259 BFGS: 217 14:00:34 -229.330148 4.139015 BFGS: 218 14:00:34 -229.678687 4.294895 BFGS: 219 14:00:34 -230.023633 4.429261 BFGS: 220 14:00:34 -230.375879 4.533185 BFGS: 221 14:00:34 -230.741577 4.583267 BFGS: 222 14:00:34 -231.125304 4.606638 BFGS: 223 14:00:34 -231.528272 4.594026 BFGS: 224 14:00:34 -231.940997 4.562769 BFGS: 225 14:00:34 -232.528154 4.979803 BFGS: 226 14:00:34 -233.221650 5.237400 BFGS: 227 14:00:34 -233.950809 5.335931 BFGS: 228 14:00:34 -234.830625 6.200876 BFGS: 229 14:00:34 -235.837582 7.168914 BFGS: 230 14:00:34 -236.943673 7.952906 BFGS: 231 14:00:34 -238.133400 8.538462 BFGS: 232 14:00:34 -239.400646 8.930625 BFGS: 233 14:00:34 -240.756015 9.153408 BFGS: 234 14:00:34 -242.238858 9.240584 BFGS: 235 14:00:34 -243.919764 9.223466 BFGS: 236 14:00:34 -245.470871 9.142970 BFGS: 237 14:00:34 -246.961516 9.023000 BFGS: 238 14:00:34 -248.473188 8.849600 BFGS: 239 14:00:34 -250.097597 8.978612 BFGS: 240 14:00:34 -251.853884 8.967896 BFGS: 241 14:00:35 -253.431225 8.846202 BFGS: 242 14:00:35 -254.870944 8.667778 BFGS: 243 14:00:35 -256.218686 8.439919 BFGS: 244 14:00:35 -257.507137 8.153761 BFGS: 245 14:00:35 -258.755366 7.787113 BFGS: 246 14:00:35 -259.945784 7.321668 BFGS: 247 14:00:35 -260.975263 6.787412 BFGS: 248 14:00:35 -261.871131 6.191261 BFGS: 249 14:00:35 -262.656760 5.538948 BFGS: 250 14:00:35 -263.351194 4.844061 BFGS: 251 14:00:35 -263.969220 4.121898 BFGS: 252 14:00:35 -264.522937 3.389980 BFGS: 253 14:00:35 -265.022003 2.666173 BFGS: 254 14:00:35 -265.475645 2.569054 BFGS: 255 14:00:35 -265.891786 2.560375 BFGS: 256 14:00:35 -266.277850 2.551784 BFGS: 257 14:00:35 -266.633150 2.542815 BFGS: 258 14:00:35 -266.960424 2.533525 BFGS: 259 14:00:35 -267.268546 2.523609 BFGS: 260 14:00:35 -267.554614 2.512999 BFGS: 261 14:00:35 -267.815548 2.505122 BFGS: 262 14:00:35 -268.063003 2.498458 BFGS: 263 14:00:35 -268.305606 2.494807 BFGS: 264 14:00:35 -268.549338 2.491321 BFGS: 265 14:00:35 -268.795367 2.778472 BFGS: 266 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-463.770644 2.025275 BFGS: 9797 14:08:04 -463.770728 2.025183 BFGS: 9798 14:08:04 -463.770812 2.025092 BFGS: 9799 14:08:04 -463.770896 2.025001 BFGS: 9800 14:08:04 -463.770981 2.024909 BFGS: 9801 14:08:04 -463.771065 2.024818 BFGS: 9802 14:08:04 -463.771149 2.024726 BFGS: 9803 14:08:04 -463.771233 2.024635 BFGS: 9804 14:08:04 -463.771318 2.024544 BFGS: 9805 14:08:04 -463.771402 2.024454 BFGS: 9806 14:08:04 -463.771486 2.024364 BFGS: 9807 14:08:04 -463.771570 2.024271 BFGS: 9808 14:08:04 -463.771654 2.024178 BFGS: 9809 14:08:04 -463.771739 2.024087 BFGS: 9810 14:08:04 -463.771823 2.023995 BFGS: 9811 14:08:04 -463.771907 2.023905 BFGS: 9812 14:08:04 -463.771991 2.023814 BFGS: 9813 14:08:04 -463.772075 2.023723 BFGS: 9814 14:08:04 -463.772160 2.023633 BFGS: 9815 14:08:04 -463.772244 2.023544 BFGS: 9816 14:08:04 -463.772328 2.023453 BFGS: 9817 14:08:04 -463.772412 2.023362 BFGS: 9818 14:08:04 -463.772496 2.023271 BFGS: 9819 14:08:05 -463.772581 2.023180 BFGS: 9820 14:08:05 -463.772665 2.023090 BFGS: 9821 14:08:05 -463.772749 2.023000 BFGS: 9822 14:08:05 -463.772833 2.022911 BFGS: 9823 14:08:05 -463.772917 2.022823 BFGS: 9824 14:08:05 -463.773001 2.022733 BFGS: 9825 14:08:05 -463.773085 2.022642 BFGS: 9826 14:08:05 -463.773170 2.022551 BFGS: 9827 14:08:05 -463.773254 2.022460 BFGS: 9828 14:08:05 -463.773338 2.022370 BFGS: 9829 14:08:05 -463.773422 2.022278 BFGS: 9830 14:08:05 -463.773506 2.022186 BFGS: 9831 14:08:05 -463.773590 2.022095 BFGS: 9832 14:08:05 -463.773674 2.022005 BFGS: 9833 14:08:05 -463.773759 2.021911 BFGS: 9834 14:08:05 -463.773843 2.021821 BFGS: 9835 14:08:05 -463.773927 2.021730 BFGS: 9836 14:08:05 -463.774011 2.021639 BFGS: 9837 14:08:05 -463.774095 2.021550 BFGS: 9838 14:08:05 -463.774179 2.021458 BFGS: 9839 14:08:05 -463.774263 2.021366 BFGS: 9840 14:08:06 -463.774347 2.021274 BFGS: 9841 14:08:06 -463.774431 2.021184 BFGS: 9842 14:08:06 -463.774515 2.021093 BFGS: 9843 14:08:06 -463.774599 2.021004 BFGS: 9844 14:08:06 -463.774684 2.020913 BFGS: 9845 14:08:06 -463.774768 2.020822 BFGS: 9846 14:08:06 -463.774852 2.020731 BFGS: 9847 14:08:06 -463.774936 2.020639 BFGS: 9848 14:08:06 -463.775020 2.020547 BFGS: 9849 14:08:06 -463.775104 2.020454 BFGS: 9850 14:08:06 -463.775188 2.020361 BFGS: 9851 14:08:06 -463.775272 2.020269 BFGS: 9852 14:08:06 -463.775356 2.020177 BFGS: 9853 14:08:06 -463.775440 2.020086 BFGS: 9854 14:08:06 -463.775524 2.019996 BFGS: 9855 14:08:06 -463.775608 2.019904 BFGS: 9856 14:08:06 -463.775692 2.019812 BFGS: 9857 14:08:06 -463.775776 2.019719 BFGS: 9858 14:08:06 -463.775860 2.019627 BFGS: 9859 14:08:06 -463.775944 2.019535 BFGS: 9860 14:08:06 -463.776028 2.019443 BFGS: 9861 14:08:07 -463.776112 2.019353 BFGS: 9862 14:08:07 -463.776196 2.019262 BFGS: 9863 14:08:07 -463.776280 2.019172 BFGS: 9864 14:08:07 -463.776364 2.019081 BFGS: 9865 14:08:07 -463.776448 2.018991 BFGS: 9866 14:08:07 -463.776532 2.018900 BFGS: 9867 14:08:07 -463.776616 2.018810 BFGS: 9868 14:08:07 -463.776700 2.018720 BFGS: 9869 14:08:07 -463.776784 2.018631 BFGS: 9870 14:08:07 -463.776868 2.018542 BFGS: 9871 14:08:07 -463.776952 2.018450 BFGS: 9872 14:08:07 -463.777036 2.018359 BFGS: 9873 14:08:07 -463.777120 2.018268 BFGS: 9874 14:08:07 -463.777204 2.018177 BFGS: 9875 14:08:07 -463.777288 2.018087 BFGS: 9876 14:08:07 -463.777372 2.017996 BFGS: 9877 14:08:07 -463.777456 2.017905 BFGS: 9878 14:08:07 -463.777540 2.017815 BFGS: 9879 14:08:07 -463.777624 2.017725 BFGS: 9880 14:08:07 -463.777708 2.017635 BFGS: 9881 14:08:07 -463.777792 2.017545 BFGS: 9882 14:08:08 -463.777876 2.017454 BFGS: 9883 14:08:08 -463.777960 2.017364 BFGS: 9884 14:08:08 -463.778044 2.017274 BFGS: 9885 14:08:08 -463.778127 2.017183 BFGS: 9886 14:08:08 -463.778211 2.017092 BFGS: 9887 14:08:08 -463.778295 2.017002 BFGS: 9888 14:08:08 -463.778379 2.016911 BFGS: 9889 14:08:08 -463.778463 2.016821 BFGS: 9890 14:08:08 -463.778547 2.016730 BFGS: 9891 14:08:08 -463.778631 2.016640 BFGS: 9892 14:08:08 -463.778715 2.016548 BFGS: 9893 14:08:08 -463.778799 2.016456 BFGS: 9894 14:08:08 -463.778883 2.016365 BFGS: 9895 14:08:08 -463.778966 2.016273 BFGS: 9896 14:08:08 -463.779050 2.016181 BFGS: 9897 14:08:08 -463.779134 2.016089 BFGS: 9898 14:08:08 -463.779218 2.015997 BFGS: 9899 14:08:08 -463.779302 2.015906 BFGS: 9900 14:08:08 -463.779386 2.015815 BFGS: 9901 14:08:08 -463.779470 2.015724 BFGS: 9902 14:08:08 -463.779554 2.015633 BFGS: 9903 14:08:08 -463.779637 2.015542 BFGS: 9904 14:08:09 -463.779721 2.015451 BFGS: 9905 14:08:09 -463.779805 2.015360 BFGS: 9906 14:08:09 -463.779889 2.015268 BFGS: 9907 14:08:09 -463.779973 2.015177 BFGS: 9908 14:08:09 -463.780057 2.015086 BFGS: 9909 14:08:09 -463.780140 2.014995 BFGS: 9910 14:08:09 -463.780224 2.014904 BFGS: 9911 14:08:09 -463.780308 2.014813 BFGS: 9912 14:08:09 -463.780392 2.014721 BFGS: 9913 14:08:09 -463.780476 2.014629 BFGS: 9914 14:08:09 -463.780560 2.014538 BFGS: 9915 14:08:09 -463.780643 2.014446 BFGS: 9916 14:08:09 -463.780727 2.014355 BFGS: 9917 14:08:09 -463.780811 2.014263 BFGS: 9918 14:08:09 -463.780895 2.014173 BFGS: 9919 14:08:09 -463.780979 2.014081 BFGS: 9920 14:08:09 -463.781062 2.013990 BFGS: 9921 14:08:09 -463.781146 2.013899 BFGS: 9922 14:08:09 -463.781230 2.013808 BFGS: 9923 14:08:09 -463.781314 2.013717 BFGS: 9924 14:08:09 -463.781397 2.013626 BFGS: 9925 14:08:10 -463.781481 2.013535 BFGS: 9926 14:08:10 -463.781565 2.013442 BFGS: 9927 14:08:10 -463.781649 2.013351 BFGS: 9928 14:08:10 -463.781733 2.013260 BFGS: 9929 14:08:10 -463.781816 2.013168 BFGS: 9930 14:08:10 -463.781900 2.013076 BFGS: 9931 14:08:10 -463.781984 2.012985 BFGS: 9932 14:08:10 -463.782068 2.012894 BFGS: 9933 14:08:10 -463.782151 2.012804 BFGS: 9934 14:08:10 -463.782235 2.012713 BFGS: 9935 14:08:10 -463.782319 2.012621 BFGS: 9936 14:08:10 -463.782402 2.012529 BFGS: 9937 14:08:10 -463.782486 2.012437 BFGS: 9938 14:08:10 -463.782570 2.012345 BFGS: 9939 14:08:10 -463.782654 2.012254 BFGS: 9940 14:08:10 -463.782737 2.012161 BFGS: 9941 14:08:10 -463.782821 2.012069 BFGS: 9942 14:08:10 -463.782905 2.011978 BFGS: 9943 14:08:10 -463.782988 2.011886 BFGS: 9944 14:08:10 -463.783072 2.011794 BFGS: 9945 14:08:10 -463.783156 2.011702 BFGS: 9946 14:08:11 -463.783240 2.011611 BFGS: 9947 14:08:11 -463.783323 2.011520 BFGS: 9948 14:08:11 -463.783407 2.011430 BFGS: 9949 14:08:11 -463.783491 2.011339 BFGS: 9950 14:08:11 -463.783574 2.011247 BFGS: 9951 14:08:11 -463.783658 2.011157 BFGS: 9952 14:08:11 -463.783742 2.011066 BFGS: 9953 14:08:11 -463.783825 2.010974 BFGS: 9954 14:08:11 -463.783909 2.010882 BFGS: 9955 14:08:11 -463.783993 2.010790 BFGS: 9956 14:08:11 -463.784076 2.010699 BFGS: 9957 14:08:11 -463.784160 2.010609 BFGS: 9958 14:08:11 -463.784244 2.010518 BFGS: 9959 14:08:11 -463.784327 2.010427 BFGS: 9960 14:08:11 -463.784411 2.010336 BFGS: 9961 14:08:11 -463.784494 2.010244 BFGS: 9962 14:08:11 -463.784578 2.010153 BFGS: 9963 14:08:11 -463.784662 2.010061 BFGS: 9964 14:08:11 -463.784745 2.009969 BFGS: 9965 14:08:11 -463.784829 2.009877 BFGS: 9966 14:08:11 -463.784913 2.009786 BFGS: 9967 14:08:11 -463.784996 2.009695 BFGS: 9968 14:08:12 -463.785080 2.009606 BFGS: 9969 14:08:12 -463.785163 2.009514 BFGS: 9970 14:08:12 -463.785247 2.009424 BFGS: 9971 14:08:12 -463.785331 2.009333 BFGS: 9972 14:08:12 -463.785414 2.009238 BFGS: 9973 14:08:12 -463.785498 2.009146 BFGS: 9974 14:08:12 -463.785581 2.009054 BFGS: 9975 14:08:12 -463.785665 2.008961 BFGS: 9976 14:08:12 -463.785748 2.008868 BFGS: 9977 14:08:12 -463.785832 2.008776 BFGS: 9978 14:08:12 -463.785916 2.008684 BFGS: 9979 14:08:12 -463.785999 2.008593 BFGS: 9980 14:08:12 -463.786083 2.008501 BFGS: 9981 14:08:12 -463.786166 2.008410 BFGS: 9982 14:08:12 -463.786250 2.008318 BFGS: 9983 14:08:12 -463.786333 2.008227 BFGS: 9984 14:08:12 -463.786417 2.008135 BFGS: 9985 14:08:12 -463.786501 2.008044 BFGS: 9986 14:08:12 -463.786584 2.007952 BFGS: 9987 14:08:12 -463.786668 2.007859 BFGS: 9988 14:08:12 -463.786751 2.007766 BFGS: 9989 14:08:13 -463.786835 2.007675 BFGS: 9990 14:08:13 -463.786918 2.007584 BFGS: 9991 14:08:13 -463.787002 2.007492 BFGS: 9992 14:08:13 -463.787085 2.007400 BFGS: 9993 14:08:13 -463.787169 2.007311 BFGS: 9994 14:08:13 -463.787252 2.007220 BFGS: 9995 14:08:13 -463.787336 2.007129 BFGS: 9996 14:08:13 -463.787419 2.007038 BFGS: 9997 14:08:13 -463.787503 2.006946 BFGS: 9998 14:08:13 -463.787586 2.006853 BFGS: 9999 14:08:13 -463.787670 2.006758 BFGS: 10000 14:08:13 -463.787753 2.006667 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.3951144016192503 eV/Angstrom Maximum stress component: 0.0329632763994613 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 9.66857509e-01] [0.00000000e+00 8.29048189e-24 6.78011203e-01] [0.00000000e+00 6.03240597e-24 5.81915057e-01] [2.70341670e-24 0.00000000e+00 7.75276986e-01] [0.00000000e+00 2.17463124e-24 8.70101041e-01] [2.12478325e-24 0.00000000e+00 4.84061491e-01] [3.29574898e-24 0.00000000e+00 3.24831048e-01] [0.00000000e+00 3.11910438e-24 2.27142419e-01] [0.00000000e+00 2.22190286e-24 6.52682441e-02] [3.33333333e-01 6.66666667e-01 6.64571218e-01] [3.33333333e-01 6.66666667e-01 8.82647979e-01] [3.33333333e-01 6.66666667e-01 9.80994157e-01] [3.33333333e-01 6.66666667e-01 2.12858731e-01] [3.33333333e-01 6.66666667e-01 3.11753522e-01] [3.33333333e-01 6.66666667e-01 4.11481288e-01] [3.33333333e-01 6.66666667e-01 7.60599614e-01] [3.33333333e-01 6.66666667e-01 5.09872455e-01] [6.66666667e-01 3.33333333e-01 6.91223974e-01] [6.66666667e-01 3.33333333e-01 9.55548397e-01] [6.66666667e-01 3.33333333e-01 1.41469863e-01] [6.66666667e-01 3.33333333e-01 2.39820730e-01] [6.66666667e-01 3.33333333e-01 8.56037602e-01] [6.66666667e-01 3.33333333e-01 3.37561020e-01] [6.66666667e-01 3.33333333e-01 4.96861024e-01] [0.00000000e+00 0.00000000e+00 2.75892320e-01] [0.00000000e+00 0.00000000e+00 1.76428327e-01] [0.00000000e+00 0.00000000e+00 4.32153444e-01] [0.00000000e+00 0.00000000e+00 1.51025122e-02] [0.00000000e+00 0.00000000e+00 9.18478094e-01] [0.00000000e+00 0.00000000e+00 5.32725477e-01] [0.00000000e+00 0.00000000e+00 6.29529433e-01] [0.00000000e+00 0.00000000e+00 7.27481965e-01] [0.00000000e+00 0.00000000e+00 8.22545511e-01] [3.33333333e-01 6.66666667e-01 8.34535398e-01] [3.33333333e-01 6.66666667e-01 9.33194053e-01] [3.33333333e-01 6.66666667e-01 7.11807193e-01] [3.33333333e-01 6.66666667e-01 1.60946563e-01] [3.33333333e-01 6.66666667e-01 6.07859547e-01] [3.33333333e-01 6.66666667e-01 2.60324872e-01] [3.33333333e-01 6.66666667e-01 4.62452225e-01] [3.33333333e-01 6.66666667e-01 3.61014201e-01] [6.66666667e-01 3.33333333e-01 2.90278372e-01] [6.66666667e-01 3.33333333e-01 4.46905344e-01] [6.66666667e-01 3.33333333e-01 1.92225588e-01] [6.66666667e-01 3.33333333e-01 6.43492464e-01] [6.66666667e-01 3.33333333e-01 9.02828018e-02] [6.66666667e-01 3.33333333e-01 9.03856938e-01] [6.66666667e-01 3.33333333e-01 7.97845318e-01]] cellpar = Cell([[3.4037560870153776, 2.2937939035135245e-17, 9.192566317024988e-17], [-1.7018780435076888, 2.9477392396412347, 1.7820347634517843e-14], [2.2943126361959012e-15, 4.2445424010784147e-13, 44.02218498202133]]) forces = [[-6.39112484e-17 -1.18237593e-14 -1.22629879e+00] [ 7.60278501e-17 1.40653644e-14 1.45878640e+00] [-1.59571445e-16 -2.95211626e-14 -3.06178137e+00] [-1.04927155e-17 -1.94118165e-15 -2.01329259e-01] [ 5.27744898e-17 9.76342789e-15 1.01261193e+00] [ 2.04057520e-18 3.77512106e-16 3.91535911e-02] [ 4.98049079e-17 9.21404695e-15 9.55633001e-01] [-1.76943827e-16 -3.27351017e-14 -3.39511440e+00] [ 2.98392496e-17 5.52034445e-15 5.72541399e-01] [-6.15633285e-17 -1.13893876e-14 -1.18124801e+00] [-1.89674665e-17 -3.50903424e-15 -3.63938771e-01] [ 1.45669221e-17 2.69492124e-15 2.79503207e-01] [ 6.14752765e-17 1.13730977e-14 1.17955851e+00] [ 3.09264040e-17 5.72147104e-15 5.93401202e-01] [-3.40813481e-18 -6.30514450e-16 -6.53936776e-02] [-1.52317368e-17 -2.81791381e-15 -2.92259357e-01] [-1.25706493e-17 -2.32560520e-15 -2.41199669e-01] [ 6.52202295e-18 1.20659245e-15 1.25141490e-01] [ 4.58536352e-17 8.48305048e-15 8.79817851e-01] [-2.37792114e-17 -4.39922047e-15 -4.56264254e-01] [ 7.82825866e-18 1.44824970e-15 1.50204922e-01] [ 3.61924820e-17 6.69571018e-15 6.94444216e-01] [ 1.75614740e-17 3.24892170e-15 3.36961252e-01] [ 3.62446081e-17 6.70535363e-15 6.95444385e-01] [ 7.48123717e-19 1.38404975e-16 1.43546438e-02] [ 2.89410499e-17 5.35417499e-15 5.55307168e-01] [-6.64157042e-17 -1.22870906e-14 -1.27435310e+00] [-1.03353029e-17 -1.91205987e-15 -1.98308900e-01] [-2.07930883e-18 -3.84677935e-16 -3.98967937e-02] [ 1.04175483e-19 1.92727550e-17 1.99886985e-03] [ 1.22213581e-16 2.26098535e-14 2.34497634e+00] [ 4.11599964e-17 7.61471419e-15 7.89758530e-01] [-3.60634736e-17 -6.67184326e-15 -6.91968863e-01] [-4.55101643e-18 -8.41950739e-16 -8.73227493e-02] [ 2.80022888e-17 5.18050158e-15 5.37294665e-01] [ 7.81398732e-18 1.44560946e-15 1.49931090e-01] [-5.89803025e-18 -1.09115206e-15 -1.13168613e-01] [-3.34678896e-17 -6.19165298e-15 -6.42166026e-01] [ 1.10683241e-16 2.04767084e-14 2.12373763e+00] [-2.17133233e-17 -4.01702541e-15 -4.16624972e-01] [ 1.18609037e-17 2.19430028e-15 2.27581406e-01] [-5.75972974e-17 -1.06556607e-14 -1.10514968e+00] [-7.27418213e-18 -1.34574399e-15 -1.39573564e-01] [-2.18419696e-17 -4.04082533e-15 -4.19093376e-01] [-4.65390746e-17 -8.60985867e-15 -8.92969736e-01] [ 1.97983240e-17 3.66274519e-15 3.79880871e-01] [ 3.22199839e-17 5.96078693e-15 6.18221802e-01] [-1.09874746e-17 -2.03271347e-15 -2.10822463e-01]] stress = [ 3.96144271e-03 3.96144271e-03 3.29632764e-02 -2.62328542e-16 4.10646694e-17 8.34168822e-19] energy per atom = -9.662244858315324 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.11456021] [0. 0. 0.197918 ] [0. 0. 0.94791426] [0. 0. 0.36460256] [0. 0. 0.86455764] [0. 0. 0.48955902] [0. 0. 0.7395785 ] [0. 0. 0.57289498] [0. 0. 0.65622712] [0.33333333 0.66666667 0.69794089] [0.33333333 0.66666667 0.53127441] [0.33333333 0.66666667 0.82291637] [0.33333333 0.66666667 0.40624729] [0.33333333 0.66666667 0.32289336] [0.33333333 0.66666667 0.98955751] [0.33333333 0.66666667 0.23956045] [0.33333333 0.66666667 0.07291643] [0.66666667 0.33333333 0.90627195] [0.66666667 0.33333333 0.0312729 ] [0.66666667 0.33333333 0.15627556] [0.66666667 0.33333333 0.28127392] [0.66666667 0.33333333 0.44791724] [0.66666667 0.33333333 0.61460471] [0.66666667 0.33333333 0.78124864] [0. 0. 0.33333662] [0. 0. 0.16666837] [0. 0. 0.45833054] [0. 0. 0.08333016] [0. 0. 0.54166504] [0. 0. 0.62499641] [0. 0. 0.70833801] [0. 0. 0.83333197] [0. 0. 0.91667123] [0.33333333 0.66666667 0.66667129] [0.33333333 0.66666667 0.79167014] [0.33333333 0.66666667 0.49999956] [0.33333333 0.66666667 0.37500197] [0.33333333 0.66666667 0.95833105] [0.33333333 0.66666667 0.20832892] [0.33333333 0.66666667 0.04167131] [0.33333333 0.66666667 0.29166647] [0.66666667 0.33333333 0.58332714] [0.66666667 0.33333333 0.74999974] [0.66666667 0.33333333 0. ] [0.66666667 0.33333333 0.12500004] [0.66666667 0.33333333 0.87500222] [0.66666667 0.33333333 0.41667554] [0.66666667 0.33333333 0.24999992]] spacegroup = 156 cell = [[3.7982, 0, 0], [-1.8991, 3.2893376886541, 0], [0, 0, 74.5043]] ========================================= Step Time Energy fmax BFGS: 0 14:08:17 -139.423750 3.244817 BFGS: 1 14:08:17 -139.867006 3.233530 BFGS: 2 14:08:17 -140.343571 3.221109 BFGS: 3 14:08:17 -140.818417 3.208344 BFGS: 4 14:08:18 -141.291435 3.195171 BFGS: 5 14:08:18 -141.762518 3.181537 BFGS: 6 14:08:18 -142.231564 3.167397 BFGS: 7 14:08:18 -142.698468 3.152715 BFGS: 8 14:08:18 -143.163128 3.137456 BFGS: 9 14:08:18 -143.625442 3.121592 BFGS: 10 14:08:18 -144.085305 3.105100 BFGS: 11 14:08:18 -144.542616 3.087955 BFGS: 12 14:08:18 -144.997268 3.070140 BFGS: 13 14:08:18 -145.449156 3.051633 BFGS: 14 14:08:18 -145.898171 3.032418 BFGS: 15 14:08:18 -146.345159 3.013561 BFGS: 16 14:08:18 -146.792513 3.009225 BFGS: 17 14:08:18 -147.236044 2.987868 BFGS: 18 14:08:18 -147.676274 2.965731 BFGS: 19 14:08:18 -148.113240 2.946732 BFGS: 20 14:08:18 -148.546538 2.923399 BFGS: 21 14:08:18 -148.976133 2.899105 BFGS: 22 14:08:18 -149.401919 2.873885 BFGS: 23 14:08:18 -149.823778 2.847755 BFGS: 24 14:08:18 -150.241586 2.820717 BFGS: 25 14:08:18 -150.655215 2.792767 BFGS: 26 14:08:18 -151.064532 2.763895 BFGS: 27 14:08:18 -151.469398 2.734086 BFGS: 28 14:08:18 -151.869674 2.703325 BFGS: 29 14:08:18 -152.265217 2.671594 BFGS: 30 14:08:18 -152.655879 2.638875 BFGS: 31 14:08:18 -153.041512 2.605149 BFGS: 32 14:08:18 -153.421962 2.570397 BFGS: 33 14:08:19 -153.797074 2.534598 BFGS: 34 14:08:19 -154.166690 2.497732 BFGS: 35 14:08:19 -154.530647 2.459778 BFGS: 36 14:08:19 -154.888782 2.420716 BFGS: 37 14:08:19 -155.240933 2.380798 BFGS: 38 14:08:19 -155.586959 2.339732 BFGS: 39 14:08:19 -155.926648 2.297219 BFGS: 40 14:08:19 -156.259822 2.253510 BFGS: 41 14:08:19 -156.586302 2.208583 BFGS: 42 14:08:19 -156.905902 2.162414 BFGS: 43 14:08:19 -157.218434 2.114980 BFGS: 44 14:08:19 -157.523708 2.066258 BFGS: 45 14:08:19 -157.821529 2.016223 BFGS: 46 14:08:19 -158.111698 1.964851 BFGS: 47 14:08:19 -158.394013 1.912119 BFGS: 48 14:08:19 -158.668270 1.858001 BFGS: 49 14:08:19 -158.934261 1.802591 BFGS: 50 14:08:19 -159.191878 1.747340 BFGS: 51 14:08:19 -159.441016 1.689426 BFGS: 52 14:08:19 -159.681235 1.629638 BFGS: 53 14:08:19 -159.912311 1.568273 BFGS: 54 14:08:19 -160.134022 1.505356 BFGS: 55 14:08:19 -160.346139 1.440876 BFGS: 56 14:08:19 -160.548431 1.374810 BFGS: 57 14:08:19 -160.740659 1.307138 BFGS: 58 14:08:19 -160.922585 1.237835 BFGS: 59 14:08:19 -161.093967 1.166878 BFGS: 60 14:08:19 -161.254560 1.094247 BFGS: 61 14:08:20 -161.404115 1.019921 BFGS: 62 14:08:20 -161.542384 0.943882 BFGS: 63 14:08:20 -161.669117 0.866114 BFGS: 64 14:08:20 -161.784076 0.786790 BFGS: 65 14:08:20 -161.887075 0.705677 BFGS: 66 14:08:20 -161.977799 0.622743 BFGS: 67 14:08:20 -162.055991 0.537993 BFGS: 68 14:08:20 -162.121412 0.451532 BFGS: 69 14:08:20 -162.173835 0.363412 BFGS: 70 14:08:20 -162.213057 0.273735 BFGS: 71 14:08:20 -162.238912 0.182712 BFGS: 72 14:08:20 -162.251331 0.090874 BFGS: 73 14:08:20 -162.252622 0.050961 BFGS: 74 14:08:20 -162.252690 0.050979 BFGS: 75 14:08:20 -162.255329 0.069776 BFGS: 76 14:08:20 -162.264322 0.111836 BFGS: 77 14:08:20 -162.272239 0.184077 BFGS: 78 14:08:20 -162.281820 0.184019 BFGS: 79 14:08:20 -162.290682 0.173470 BFGS: 80 14:08:20 -162.305678 0.209870 BFGS: 81 14:08:20 -162.321798 0.238993 BFGS: 82 14:08:20 -162.340282 0.268717 BFGS: 83 14:08:20 -162.360972 0.299859 BFGS: 84 14:08:20 -162.383802 0.328961 BFGS: 85 14:08:20 -162.408916 0.359331 BFGS: 86 14:08:20 -162.436204 0.389539 BFGS: 87 14:08:20 -162.465716 0.420837 BFGS: 88 14:08:21 -162.497368 0.450868 BFGS: 89 14:08:21 -162.531290 0.481516 BFGS: 90 14:08:21 -162.567381 0.512121 BFGS: 91 14:08:21 -162.605667 0.542712 BFGS: 92 14:08:21 -162.646143 0.573844 BFGS: 93 14:08:21 -162.688768 0.604638 BFGS: 94 14:08:21 -162.733593 0.635900 BFGS: 95 14:08:21 -162.780572 0.667486 BFGS: 96 14:08:21 -162.829697 0.698850 BFGS: 97 14:08:21 -162.881008 0.730378 BFGS: 98 14:08:21 -162.934485 0.762105 BFGS: 99 14:08:21 -162.990128 0.794007 BFGS: 100 14:08:21 -163.047960 0.826160 BFGS: 101 14:08:21 -163.107950 0.858475 BFGS: 102 14:08:21 -163.170121 0.891020 BFGS: 103 14:08:21 -163.234458 0.923741 BFGS: 104 14:08:21 -163.300986 0.956707 BFGS: 105 14:08:21 -163.369678 0.989868 BFGS: 106 14:08:21 -163.440545 1.023221 BFGS: 107 14:08:21 -163.513612 1.056804 BFGS: 108 14:08:21 -163.588886 1.090602 BFGS: 109 14:08:21 -163.666400 1.124687 BFGS: 110 14:08:21 -163.746124 1.158980 BFGS: 111 14:08:21 -163.828113 1.193934 BFGS: 112 14:08:21 -163.912321 1.228752 BFGS: 113 14:08:21 -163.998873 1.264273 BFGS: 114 14:08:21 -164.087676 1.299629 BFGS: 115 14:08:22 -164.178876 1.335308 BFGS: 116 14:08:22 -164.272412 1.371251 BFGS: 117 14:08:22 -164.368323 1.407502 BFGS: 118 14:08:22 -164.466639 1.444072 BFGS: 119 14:08:22 -164.567400 1.481386 BFGS: 120 14:08:22 -164.670590 1.518639 BFGS: 121 14:08:22 -164.776431 1.557523 BFGS: 122 14:08:22 -164.884686 1.595568 BFGS: 123 14:08:22 -164.995769 1.634060 BFGS: 124 14:08:22 -165.109524 1.672889 BFGS: 125 14:08:22 -165.226070 1.712568 BFGS: 126 14:08:22 -165.345446 1.752740 BFGS: 127 14:08:22 -165.467785 1.793040 BFGS: 128 14:08:22 -165.593247 1.833857 BFGS: 129 14:08:22 -165.721920 1.875639 BFGS: 130 14:08:22 -165.853911 1.917658 BFGS: 131 14:08:22 -165.989506 1.960358 BFGS: 132 14:08:22 -166.128868 2.003779 BFGS: 133 14:08:22 -166.272288 2.048430 BFGS: 134 14:08:22 -166.420043 2.094457 BFGS: 135 14:08:22 -166.572554 2.141161 BFGS: 136 14:08:22 -166.730355 2.188989 BFGS: 137 14:08:22 -166.894040 2.237694 BFGS: 138 14:08:22 -167.064410 2.288433 BFGS: 139 14:08:22 -167.242569 2.340344 BFGS: 140 14:08:22 -167.429739 2.394345 BFGS: 141 14:08:23 -167.627784 2.450733 BFGS: 142 14:08:23 -167.839212 2.510183 BFGS: 143 14:08:23 -168.067639 2.573471 BFGS: 144 14:08:23 -168.318353 2.641673 BFGS: 145 14:08:23 -168.599386 2.716446 BFGS: 146 14:08:23 -168.923440 2.799829 BFGS: 147 14:08:23 -169.310956 2.895675 BFGS: 148 14:08:23 -169.796439 3.006794 BFGS: 149 14:08:23 -170.422387 3.135556 BFGS: 150 14:08:23 -171.059444 3.610136 BFGS: 151 14:08:23 -171.705949 4.152736 BFGS: 152 14:08:23 -172.283176 4.568377 BFGS: 153 14:08:23 -172.628795 4.761070 BFGS: 154 14:08:23 -173.004002 4.943008 BFGS: 155 14:08:23 -173.400890 5.097740 BFGS: 156 14:08:23 -173.815065 5.210700 BFGS: 157 14:08:23 -174.243328 5.267115 BFGS: 158 14:08:23 -174.683086 5.251655 BFGS: 159 14:08:23 -175.132410 5.149464 BFGS: 160 14:08:23 -175.590208 4.949159 BFGS: 161 14:08:23 -176.056948 4.646713 BFGS: 162 14:08:23 -176.534317 4.250266 BFGS: 163 14:08:23 -177.025743 3.859238 BFGS: 164 14:08:23 -177.534131 3.858531 BFGS: 165 14:08:23 -178.016785 3.857434 BFGS: 166 14:08:23 -178.469347 3.857538 BFGS: 167 14:08:23 -178.903955 3.858782 BFGS: 168 14:08:23 -179.328129 3.862355 BFGS: 169 14:08:24 -179.746527 3.863321 BFGS: 170 14:08:24 -180.161423 3.863035 BFGS: 171 14:08:24 -180.574144 3.863519 BFGS: 172 14:08:24 -180.984708 3.859568 BFGS: 173 14:08:24 -181.392941 3.852418 BFGS: 174 14:08:24 -181.798319 3.842400 BFGS: 175 14:08:24 -182.200195 3.831051 BFGS: 176 14:08:24 -182.597925 3.933276 BFGS: 177 14:08:24 -182.991115 4.132883 BFGS: 178 14:08:24 -183.379624 4.323858 BFGS: 179 14:08:24 -183.763589 4.507339 BFGS: 180 14:08:24 -184.143378 4.683539 BFGS: 181 14:08:24 -184.519470 4.853003 BFGS: 182 14:08:24 -184.892322 5.016485 BFGS: 183 14:08:24 -185.263229 5.174387 BFGS: 184 14:08:24 -185.632444 5.316191 BFGS: 185 14:08:24 -185.998984 5.466951 BFGS: 186 14:08:24 -186.363451 5.609979 BFGS: 187 14:08:24 -186.725951 5.756071 BFGS: 188 14:08:24 -187.086955 5.887901 BFGS: 189 14:08:24 -187.446258 6.025903 BFGS: 190 14:08:24 -187.804248 6.148399 BFGS: 191 14:08:24 -188.160588 6.280114 BFGS: 192 14:08:24 -188.515598 6.392734 BFGS: 193 14:08:24 -188.868918 6.519737 BFGS: 194 14:08:24 -189.221055 6.619868 BFGS: 195 14:08:24 -189.571372 6.745699 BFGS: 196 14:08:24 -189.920907 6.830584 BFGS: 197 14:08:25 -190.268362 6.961311 BFGS: 198 14:08:25 -190.615262 7.019969 BFGS: 199 14:08:25 -190.959640 7.166687 BFGS: 200 14:08:25 -191.303933 7.194756 BFGS: 201 14:08:25 -191.645470 7.350883 BFGS: 202 14:08:25 -191.987231 7.369635 BFGS: 203 14:08:25 -192.326605 7.507732 BFGS: 204 14:08:25 -192.666396 7.541652 BFGS: 205 14:08:25 -193.004356 7.651356 BFGS: 206 14:08:25 -193.342097 7.697982 BFGS: 207 14:08:25 -193.678650 7.787557 BFGS: 208 14:08:25 -194.014975 7.839989 BFGS: 209 14:08:25 -194.350819 7.916341 BFGS: 210 14:08:25 -194.686677 7.971034 BFGS: 211 14:08:25 -195.022074 8.038759 BFGS: 212 14:08:25 -195.357580 8.092119 BFGS: 213 14:08:25 -195.693210 8.153321 BFGS: 214 14:08:25 -196.029220 8.207661 BFGS: 215 14:08:25 -196.365757 8.263373 BFGS: 216 14:08:25 -196.702955 8.348177 BFGS: 217 14:08:25 -197.041025 8.454422 BFGS: 218 14:08:25 -197.380099 8.558790 BFGS: 219 14:08:25 -197.720182 8.660335 BFGS: 220 14:08:25 -198.061464 8.760136 BFGS: 221 14:08:25 -198.403782 8.855064 BFGS: 222 14:08:25 -198.747430 8.949401 BFGS: 223 14:08:25 -199.092439 9.038876 BFGS: 224 14:08:25 -199.438692 9.126743 BFGS: 225 14:08:26 -199.786139 9.211978 BFGS: 226 14:08:26 -200.134856 9.293383 BFGS: 227 14:08:26 -200.484768 9.370546 BFGS: 228 14:08:26 -200.835759 9.445675 BFGS: 229 14:08:26 -201.187573 9.516936 BFGS: 230 14:08:26 -201.540597 9.586660 BFGS: 231 14:08:26 -201.894333 9.652270 BFGS: 232 14:08:26 -202.248847 9.716748 BFGS: 233 14:08:26 -202.604056 9.777695 BFGS: 234 14:08:26 -202.959874 9.837880 BFGS: 235 14:08:26 -203.316230 9.895407 BFGS: 236 14:08:26 -203.672860 9.952045 BFGS: 237 14:08:26 -204.029826 10.006583 BFGS: 238 14:08:26 -204.386976 10.060504 BFGS: 239 14:08:26 -204.744115 10.113076 BFGS: 240 14:08:26 -205.101116 10.164894 BFGS: 241 14:08:26 -205.457880 10.216006 BFGS: 242 14:08:26 -205.814384 10.268217 BFGS: 243 14:08:26 -206.170353 10.318826 BFGS: 244 14:08:26 -206.525591 10.372239 BFGS: 245 14:08:26 -206.879932 10.420169 BFGS: 246 14:08:26 -207.233472 10.474149 BFGS: 247 14:08:26 -207.585980 10.521218 BFGS: 248 14:08:26 -207.937658 10.576714 BFGS: 249 14:08:26 -208.288142 10.622518 BFGS: 250 14:08:26 -208.637823 10.680643 BFGS: 251 14:08:26 -208.986484 10.724458 BFGS: 252 14:08:27 -209.334480 10.786751 BFGS: 253 14:08:27 -209.681285 10.826188 BFGS: 254 14:08:27 -210.027483 10.899757 BFGS: 255 14:08:27 -210.372976 10.930269 BFGS: 256 14:08:27 -210.718312 11.013290 BFGS: 257 14:08:27 -211.063071 11.037077 BFGS: 258 14:08:27 -211.407563 11.124637 BFGS: 259 14:08:27 -211.751620 11.151217 BFGS: 260 14:08:27 -212.095761 11.234382 BFGS: 261 14:08:27 -212.439775 11.271318 BFGS: 262 14:08:27 -212.783769 11.342691 BFGS: 263 14:08:27 -213.127965 11.391238 BFGS: 264 14:08:27 -213.472386 11.456162 BFGS: 265 14:08:27 -213.817018 11.511368 BFGS: 266 14:08:27 -214.161946 11.573933 BFGS: 267 14:08:27 -214.507264 11.632815 BFGS: 268 14:08:27 -214.852849 11.694235 BFGS: 269 14:08:27 -215.198801 11.754910 BFGS: 270 14:08:27 -215.545059 11.816659 BFGS: 271 14:08:27 -215.891625 11.878450 BFGS: 272 14:08:27 -216.238416 11.940707 BFGS: 273 14:08:27 -216.585856 12.004378 BFGS: 274 14:08:27 -216.933371 12.068017 BFGS: 275 14:08:27 -217.280847 12.132099 BFGS: 276 14:08:27 -217.628532 12.197096 BFGS: 277 14:08:27 -217.976549 12.262228 BFGS: 278 14:08:27 -218.325268 12.326671 BFGS: 279 14:08:28 -218.674579 12.393994 BFGS: 280 14:08:28 -219.024491 12.461140 BFGS: 281 14:08:28 -219.375295 12.528762 BFGS: 282 14:08:28 -219.726541 12.595781 BFGS: 283 14:08:28 -220.078880 12.664466 BFGS: 284 14:08:28 -220.431874 12.733323 BFGS: 285 14:08:28 -220.785956 12.802256 BFGS: 286 14:08:28 -221.140816 12.870248 BFGS: 287 14:08:28 -221.496884 12.939989 BFGS: 288 14:08:28 -221.854023 13.010251 BFGS: 289 14:08:28 -222.212031 13.079164 BFGS: 290 14:08:28 -222.571135 13.159420 BFGS: 291 14:08:28 -222.931191 13.224649 BFGS: 292 14:08:28 -223.292492 13.294595 BFGS: 293 14:08:28 -223.654965 13.364352 BFGS: 294 14:08:28 -224.018630 13.440191 BFGS: 295 14:08:28 -224.383520 13.507824 BFGS: 296 14:08:28 -224.749691 13.586865 BFGS: 297 14:08:28 -225.117178 13.653060 BFGS: 298 14:08:28 -225.486042 13.736610 BFGS: 299 14:08:28 -225.856075 13.800151 BFGS: 300 14:08:28 -226.227729 13.891520 BFGS: 301 14:08:28 -226.600292 13.952010 BFGS: 302 14:08:28 -226.974578 14.051890 BFGS: 303 14:08:28 -227.349990 14.107624 BFGS: 304 14:08:28 -227.727064 14.215217 BFGS: 305 14:08:29 -228.105495 14.270138 BFGS: 306 14:08:29 -228.486222 14.379261 BFGS: 307 14:08:29 -228.867758 14.440498 BFGS: 308 14:08:29 -229.251834 14.552441 BFGS: 309 14:08:29 -229.637020 14.618960 BFGS: 310 14:08:29 -230.024875 14.732457 BFGS: 311 14:08:29 -230.414227 14.805420 BFGS: 312 14:08:29 -230.806758 14.918966 BFGS: 313 14:08:29 -231.201094 14.997063 BFGS: 314 14:08:29 -231.598829 15.109877 BFGS: 315 14:08:29 -231.998619 15.192543 BFGS: 316 14:08:29 -232.402041 15.305177 BFGS: 317 14:08:29 -232.807891 15.389628 BFGS: 318 14:08:29 -233.217632 15.499453 BFGS: 319 14:08:29 -233.629989 15.586101 BFGS: 320 14:08:29 -234.045795 15.690826 BFGS: 321 14:08:29 -234.464409 15.781284 BFGS: 322 14:08:29 -234.887018 15.879144 BFGS: 323 14:08:29 -235.312492 15.973023 BFGS: 324 14:08:29 -235.741814 16.063732 BFGS: 325 14:08:29 -236.174807 16.156742 BFGS: 326 14:08:29 -236.611402 16.245530 BFGS: 327 14:08:29 -237.051454 16.335045 BFGS: 328 14:08:29 -237.495198 16.418640 BFGS: 329 14:08:29 -237.942924 16.506079 BFGS: 330 14:08:29 -238.394321 16.587101 BFGS: 331 14:08:29 -238.849887 16.672976 BFGS: 332 14:08:30 -239.308945 16.752577 BFGS: 333 14:08:30 -239.772464 16.833988 BFGS: 334 14:08:30 -240.239418 16.916253 BFGS: 335 14:08:30 -240.711010 16.993807 BFGS: 336 14:08:30 -241.185802 17.080357 BFGS: 337 14:08:30 -241.665875 17.151032 BFGS: 338 14:08:30 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-397.049878 4.220581 BFGS: 708 14:08:46 -397.179718 4.069638 BFGS: 709 14:08:46 -397.305794 3.919942 BFGS: 710 14:08:46 -397.428394 3.771289 BFGS: 711 14:08:46 -397.547645 3.623657 BFGS: 712 14:08:46 -397.663726 3.477195 BFGS: 713 14:08:46 -397.776697 3.332251 BFGS: 714 14:08:46 -397.886443 3.188922 BFGS: 715 14:08:46 -397.993428 3.046117 BFGS: 716 14:08:46 -398.096903 2.905112 BFGS: 717 14:08:46 -398.197555 2.764629 BFGS: 718 14:08:46 -398.294497 2.626378 BFGS: 719 14:08:46 -398.388466 2.488492 BFGS: 720 14:08:46 -398.479134 2.351240 BFGS: 721 14:08:46 -398.566207 2.214833 BFGS: 722 14:08:46 -398.649470 2.079291 BFGS: 723 14:08:47 -398.728711 1.944564 BFGS: 724 14:08:47 -398.803720 1.810587 BFGS: 725 14:08:47 -398.874488 1.677278 BFGS: 726 14:08:47 -398.941093 1.546213 BFGS: 727 14:08:47 -399.002788 1.422270 BFGS: 728 14:08:47 -399.059597 1.354586 BFGS: 729 14:08:47 -399.111399 1.285703 BFGS: 730 14:08:47 -399.158230 1.211698 BFGS: 731 14:08:47 -399.200178 1.133548 BFGS: 732 14:08:47 -399.237428 1.049826 BFGS: 733 14:08:47 -399.270243 0.993924 BFGS: 734 14:08:47 -399.299470 1.008290 BFGS: 735 14:08:47 -399.325993 1.021182 BFGS: 736 14:08:47 -399.350309 1.030845 BFGS: 737 14:08:47 -399.373723 1.042154 BFGS: 738 14:08:47 -399.397291 1.052354 BFGS: 739 14:08:47 -399.422442 1.060857 BFGS: 740 14:08:47 -399.451566 1.116776 BFGS: 741 14:08:47 -399.477910 1.221048 BFGS: 742 14:08:47 -399.507020 1.290198 BFGS: 743 14:08:47 -399.528418 1.290099 BFGS: 744 14:08:47 -399.545965 1.258695 BFGS: 745 14:08:47 -399.562796 1.211403 BFGS: 746 14:08:48 -399.580042 1.149736 BFGS: 747 14:08:48 -399.598395 1.076972 BFGS: 748 14:08:48 -399.617884 0.995288 BFGS: 749 14:08:48 -399.639124 0.902793 BFGS: 750 14:08:48 -399.662259 0.911723 BFGS: 751 14:08:48 -399.687904 0.948403 BFGS: 752 14:08:48 -399.715654 0.973970 BFGS: 753 14:08:48 -399.745884 0.989242 BFGS: 754 14:08:48 -399.777220 0.997944 BFGS: 755 14:08:48 -399.812620 0.995649 BFGS: 756 14:08:48 -399.850559 1.090423 BFGS: 757 14:08:48 -399.889192 1.246240 BFGS: 758 14:08:48 -399.929904 1.392272 BFGS: 759 14:08:48 -399.972980 1.534097 BFGS: 760 14:08:48 -400.018881 1.670484 BFGS: 761 14:08:48 -400.067406 1.805744 BFGS: 762 14:08:48 -400.116794 1.944267 BFGS: 763 14:08:48 -400.168864 2.087061 BFGS: 764 14:08:48 -400.226285 2.236243 BFGS: 765 14:08:48 -400.286458 2.383975 BFGS: 766 14:08:48 -400.348085 2.523268 BFGS: 767 14:08:48 -400.412238 2.658529 BFGS: 768 14:08:48 -400.479999 2.790891 BFGS: 769 14:08:49 -400.552642 2.929818 BFGS: 770 14:08:49 -400.629893 3.055210 BFGS: 771 14:08:49 -400.715895 3.188653 BFGS: 772 14:08:49 -400.811064 3.327067 BFGS: 773 14:08:49 -400.916781 3.472202 BFGS: 774 14:08:49 -401.034640 3.623014 BFGS: 775 14:08:49 -401.166950 3.784375 BFGS: 776 14:08:49 -401.314626 3.948969 BFGS: 777 14:08:49 -401.480692 4.122424 BFGS: 778 14:08:49 -401.663916 4.301503 BFGS: 779 14:08:49 -401.866501 4.486993 BFGS: 780 14:08:49 -402.087671 4.678493 BFGS: 781 14:08:49 -402.327335 4.868086 BFGS: 782 14:08:49 -402.583200 5.053318 BFGS: 783 14:08:49 -402.857078 5.233366 BFGS: 784 14:08:49 -403.156910 5.404630 BFGS: 785 14:08:49 -403.479892 5.526410 BFGS: 786 14:08:49 -403.865372 5.619921 BFGS: 787 14:08:49 -404.255274 5.633238 BFGS: 788 14:08:49 -404.628939 5.574683 BFGS: 789 14:08:49 -404.994296 5.442198 BFGS: 790 14:08:49 -405.344933 5.262099 BFGS: 791 14:08:49 -405.677922 5.066272 BFGS: 792 14:08:49 -405.997022 4.859455 BFGS: 793 14:08:50 -406.286419 4.669800 BFGS: 794 14:08:50 -406.550588 4.510188 BFGS: 795 14:08:50 -406.796600 4.345017 BFGS: 796 14:08:50 -407.026802 4.201591 BFGS: 797 14:08:50 -407.244156 4.037408 BFGS: 798 14:08:50 -407.448243 3.899584 BFGS: 799 14:08:50 -407.641679 3.728406 BFGS: 800 14:08:50 -407.823438 3.589577 BFGS: 801 14:08:50 -407.995514 3.419112 BFGS: 802 14:08:50 -408.144744 3.299720 BFGS: 803 14:08:50 -408.292181 3.132991 BFGS: 804 14:08:50 -408.419055 3.040333 BFGS: 805 14:08:50 -408.544266 2.879592 BFGS: 806 14:08:50 -408.655316 2.812685 BFGS: 807 14:08:50 -408.766079 2.744223 BFGS: 808 14:08:50 -408.866705 2.669913 BFGS: 809 14:08:50 -408.967046 2.585534 BFGS: 810 14:08:50 -409.059378 2.496323 BFGS: 811 14:08:50 -409.151565 2.396963 BFGS: 812 14:08:50 -409.236622 2.293608 BFGS: 813 14:08:50 -409.320833 2.181999 BFGS: 814 14:08:50 -409.399590 2.068289 BFGS: 815 14:08:50 -409.477987 1.946495 BFGS: 816 14:08:51 -409.551101 1.824167 BFGS: 817 14:08:51 -409.624474 1.694056 BFGS: 818 14:08:51 -409.692892 1.589456 BFGS: 819 14:08:51 -409.760362 1.461476 BFGS: 820 14:08:51 -409.823397 1.396417 BFGS: 821 14:08:51 -409.886854 1.258938 BFGS: 822 14:08:51 -409.946094 1.202697 BFGS: 823 14:08:51 -410.006181 1.154629 BFGS: 824 14:08:51 -410.064066 1.104218 BFGS: 825 14:08:51 -410.124439 1.056967 BFGS: 826 14:08:51 -410.185011 1.010015 BFGS: 827 14:08:51 -410.267973 1.165681 BFGS: 828 14:08:51 -410.485529 1.824224 BFGS: 829 14:08:51 -410.742491 2.652816 BFGS: 830 14:08:51 -411.071656 3.453439 BFGS: 831 14:08:51 -411.445573 4.015705 BFGS: 832 14:08:51 -411.817971 4.235243 BFGS: 833 14:08:51 -412.144830 3.992268 BFGS: 834 14:08:51 -412.497446 3.658838 BFGS: 835 14:08:51 -412.779759 2.820501 BFGS: 836 14:08:51 -413.029477 1.943739 BFGS: 837 14:08:51 -413.221449 1.578730 BFGS: 838 14:08:51 -413.331520 1.479745 BFGS: 839 14:08:51 -413.413927 1.265034 BFGS: 840 14:08:52 -413.499733 1.293505 BFGS: 841 14:08:52 -413.553013 1.300359 BFGS: 842 14:08:52 -413.609708 1.206559 BFGS: 843 14:08:52 -413.658916 1.028602 BFGS: 844 14:08:52 -413.694533 0.905918 BFGS: 845 14:08:52 -413.723635 0.774918 BFGS: 846 14:08:52 -413.746820 0.682801 BFGS: 847 14:08:52 -413.765263 0.555867 BFGS: 848 14:08:52 -413.781888 0.525841 BFGS: 849 14:08:52 -413.797655 0.556182 BFGS: 850 14:08:52 -413.810448 0.498779 BFGS: 851 14:08:52 -413.821992 0.360776 BFGS: 852 14:08:52 -413.832336 0.330505 BFGS: 853 14:08:52 -413.840453 0.343758 BFGS: 854 14:08:52 -413.845773 0.265331 BFGS: 855 14:08:52 -413.848605 0.202152 BFGS: 856 14:08:52 -413.850158 0.134239 BFGS: 857 14:08:52 -413.851129 0.104874 BFGS: 858 14:08:52 -413.851902 0.105458 BFGS: 859 14:08:52 -413.852496 0.117910 BFGS: 860 14:08:52 -413.852866 0.114676 BFGS: 861 14:08:52 -413.853212 0.095680 BFGS: 862 14:08:52 -413.853408 0.102720 BFGS: 863 14:08:53 -413.853630 0.114883 BFGS: 864 14:08:53 -413.853817 0.126798 BFGS: 865 14:08:53 -413.854025 0.139130 BFGS: 866 14:08:53 -413.854292 0.150385 BFGS: 867 14:08:53 -413.854752 0.161818 BFGS: 868 14:08:53 -413.855536 0.170222 BFGS: 869 14:08:53 -413.856687 0.189954 BFGS: 870 14:08:53 -413.857846 0.195128 BFGS: 871 14:08:53 -413.858534 0.156307 BFGS: 872 14:08:53 -413.858821 0.117720 BFGS: 873 14:08:53 -413.858926 0.114988 BFGS: 874 14:08:53 -413.858992 0.115031 BFGS: 875 14:08:53 -413.859033 0.115127 BFGS: 876 14:08:53 -413.859063 0.113995 BFGS: 877 14:08:53 -413.859085 0.111179 BFGS: 878 14:08:53 -413.859101 0.106952 BFGS: 879 14:08:53 -413.859111 0.102766 BFGS: 880 14:08:53 -413.859117 0.099241 BFGS: 881 14:08:53 -413.859121 0.096799 BFGS: 882 14:08:53 -413.859124 0.095292 BFGS: 883 14:08:53 -413.859126 0.096260 BFGS: 884 14:08:53 -413.859127 0.096191 BFGS: 885 14:08:53 -413.859128 0.095076 BFGS: 886 14:08:54 -413.859129 0.093153 BFGS: 887 14:08:54 -413.859129 0.092054 BFGS: 888 14:08:54 -413.859130 0.091090 BFGS: 889 14:08:54 -413.859131 0.089768 BFGS: 890 14:08:54 -413.859132 0.088042 BFGS: 891 14:08:54 -413.859133 0.086061 BFGS: 892 14:08:54 -413.859134 0.087966 BFGS: 893 14:08:54 -413.859137 0.092078 BFGS: 894 14:08:54 -413.859141 0.098442 BFGS: 895 14:08:54 -413.859151 0.107785 BFGS: 896 14:08:54 -413.859172 0.121284 BFGS: 897 14:08:54 -413.859220 0.140228 BFGS: 898 14:08:54 -413.859333 0.165179 BFGS: 899 14:08:54 -413.859591 0.193054 BFGS: 900 14:08:54 -413.860121 0.210436 BFGS: 901 14:08:54 -413.860988 0.187822 BFGS: 902 14:08:54 -413.861907 0.106978 BFGS: 903 14:08:54 -413.862399 0.064415 BFGS: 904 14:08:54 -413.862527 0.040284 BFGS: 905 14:08:54 -413.862566 0.024259 BFGS: 906 14:08:54 -413.862583 0.017356 BFGS: 907 14:08:54 -413.862596 0.018432 BFGS: 908 14:08:54 -413.862601 0.019482 BFGS: 909 14:08:55 -413.862605 0.019909 BFGS: 910 14:08:55 -413.862606 0.019708 BFGS: 911 14:08:55 -413.862608 0.020575 BFGS: 912 14:08:55 -413.862608 0.021097 BFGS: 913 14:08:55 -413.862609 0.021721 BFGS: 914 14:08:55 -413.862609 0.021868 BFGS: 915 14:08:55 -413.862612 0.021983 BFGS: 916 14:08:55 -413.862616 0.022009 BFGS: 917 14:08:55 -413.862626 0.023543 BFGS: 918 14:08:55 -413.862647 0.030227 BFGS: 919 14:08:55 -413.862689 0.035430 BFGS: 920 14:08:55 -413.862752 0.034273 BFGS: 921 14:08:55 -413.862808 0.023698 BFGS: 922 14:08:55 -413.862830 0.008521 BFGS: 923 14:08:55 -413.862833 0.001493 BFGS: 924 14:08:55 -413.862833 0.000696 BFGS: 925 14:08:55 -413.862833 0.000197 BFGS: 926 14:08:55 -413.862833 0.000035 BFGS: 927 14:08:55 -413.862833 0.000009 BFGS: 928 14:08:55 -413.862833 0.000004 BFGS: 929 14:08:55 -413.862833 0.000002 BFGS: 930 14:08:55 -413.862833 0.000001 BFGS: 931 14:08:56 -413.862833 0.000000 BFGS: 932 14:08:56 -413.862833 0.000000 BFGS: 933 14:08:56 -413.862833 0.000000 BFGS: 934 14:08:56 -413.862833 0.000000 BFGS: 935 14:08:56 -413.862833 0.000000 BFGS: 936 14:08:56 -413.862833 0.000000 BFGS: 937 14:08:56 -413.862833 0.000000 BFGS: 938 14:08:56 -413.862833 0.000000 BFGS: 939 14:08:56 -413.862833 0.000000 Minimization converged after 939 steps. Maximum force component: 7.780804045827435e-09 eV/Angstrom Maximum stress component: 4.653510543986358e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[8.96534190e-30 1.25125784e-29 5.04477556e-02] [0.00000000e+00 8.70440237e-30 1.27809889e-01] [8.27336861e-29 2.78540876e-28 9.00073807e-01] [0.00000000e+00 3.48176095e-29 4.58420142e-01] [0.00000000e+00 0.00000000e+00 8.26478928e-01] [0.00000000e+00 0.00000000e+00 5.35285028e-01] [1.63499087e-28 3.30767290e-28 7.56099983e-01] [1.64977729e-28 4.09106912e-28 6.08578170e-01] [0.00000000e+00 0.00000000e+00 6.83931598e-01] [3.33333333e-01 6.66666667e-01 7.04250552e-01] [3.33333333e-01 6.66666667e-01 5.94214618e-01] [3.33333333e-01 6.66666667e-01 8.08599579e-01] [3.33333333e-01 6.66666667e-01 5.15647954e-01] [3.33333333e-01 6.66666667e-01 4.41277197e-01] [3.33333333e-01 6.66666667e-01 9.47705043e-01] [3.33333333e-01 6.66666667e-01 3.63016599e-01] [3.33333333e-01 6.66666667e-01 2.97768763e-02] [6.66666667e-01 3.33333333e-01 8.85971106e-01] [6.66666667e-01 3.33333333e-01 9.62921601e-01] [6.66666667e-01 3.33333333e-01 3.82487916e-02] [6.66666667e-01 3.33333333e-01 1.12795749e-01] [6.66666667e-01 3.33333333e-01 5.25697206e-01] [6.66666667e-01 3.33333333e-01 6.94417733e-01] [6.66666667e-01 3.33333333e-01 7.79719954e-01] [0.00000000e+00 0.00000000e+00 4.20765802e-01] [0.00000000e+00 0.00000000e+00 9.06283839e-02] [0.00000000e+00 0.00000000e+00 4.98912435e-01] [8.41270839e-30 1.87688676e-29 1.33633794e-02] [0.00000000e+00 0.00000000e+00 5.72256951e-01] [3.42763887e-29 1.74088047e-28 6.46320694e-01] [5.63080050e-29 1.65383645e-28 7.19973040e-01] [0.00000000e+00 0.00000000e+00 7.91766964e-01] [1.26432867e-28 4.52628923e-28 8.63745615e-01] [3.33333333e-01 6.66666667e-01 6.66184045e-01] [3.33333333e-01 6.66666667e-01 7.67871538e-01] [3.33333333e-01 6.66666667e-01 5.53496205e-01] [3.33333333e-01 6.66666667e-01 4.77291667e-01] [3.33333333e-01 6.66666667e-01 9.10834256e-01] [3.33333333e-01 6.66666667e-01 3.24059361e-01] [3.33333333e-01 6.66666667e-01 9.84980233e-01] [3.33333333e-01 6.66666667e-01 4.01331612e-01] [6.66666667e-01 3.33333333e-01 6.25675547e-01] [6.66666667e-01 3.33333333e-01 7.37138997e-01] [6.66666667e-01 3.33333333e-01 9.25714254e-01] [6.66666667e-01 3.33333333e-01 7.49200692e-04] [6.66666667e-01 3.33333333e-01 8.44085871e-01] [6.66666667e-01 3.33333333e-01 4.87191125e-01] [6.66666667e-01 3.33333333e-01 7.42744278e-02]] cellpar = Cell([[3.3487353102736703, -1.326672605290567e-17, -4.489342542697268e-15], [-1.6743676551368352, 2.900089849246967, -1.621231456449954e-14], [-4.9664752099240194e-14, -2.8090050412035337e-13, 57.65554312414052]]) forces = [[-1.44120809e-24 -8.15174374e-24 1.67315612e-09] [-1.74838123e-24 -9.88863501e-24 2.02967000e-09] [-6.85973394e-25 -3.88128968e-24 7.96604511e-10] [-7.95827180e-25 -4.50102558e-24 9.23846952e-10] [ 2.93090681e-24 1.65766446e-23 -3.40240850e-09] [ 2.61834270e-24 1.48085151e-23 -3.03950544e-09] [ 3.62192799e-25 2.04853816e-24 -4.20467668e-10] [-1.42266124e-24 -8.04647647e-24 1.65155977e-09] [-1.13302042e-24 -6.40828743e-24 1.31531730e-09] [ 2.27688635e-24 1.28779163e-23 -2.64322509e-09] [ 8.89429338e-25 5.03128774e-24 -1.03266457e-09] [ 7.97079223e-25 4.50822658e-24 -9.25324975e-10] [ 1.01916344e-24 5.76432001e-24 -1.18314135e-09] [-1.97272939e-24 -1.11576549e-23 2.29013706e-09] [ 1.70434562e-24 9.63966441e-24 -1.97856565e-09] [ 4.05989671e-24 2.29625033e-23 -4.71311222e-09] [ 1.03670530e-24 5.86353557e-24 -1.20350559e-09] [ 3.21755368e-24 1.81980839e-23 -3.73520802e-09] [-2.82757325e-24 -1.59925645e-23 3.28251456e-09] [-1.58593949e-25 -8.96996728e-25 1.84110861e-10] [ 2.25093798e-24 1.27310622e-23 -2.61308541e-09] [-9.42407346e-26 -5.34170729e-25 1.09599831e-10] [ 1.12070141e-24 6.33861195e-24 -1.30101623e-09] [ 9.43085857e-25 5.33403030e-24 -1.09482329e-09] [ 1.62925702e-24 9.21498330e-24 -1.89139877e-09] [-1.66753694e-24 -9.43143105e-24 1.93582647e-09] [ 2.03784872e-24 1.15259156e-23 -2.36572351e-09] [-1.07449299e-24 -6.07726025e-24 1.24737313e-09] [-3.91751338e-24 -2.21573366e-23 4.54784471e-09] [-1.97336419e-24 -1.11613073e-23 2.29088422e-09] [ 1.09917627e-24 6.21686718e-24 -1.27602780e-09] [ 3.42397720e-25 1.93657852e-24 -3.97487669e-10] [-2.70844487e-24 -1.53187824e-23 3.14421906e-09] [-1.84149393e-24 -1.04153661e-23 2.13778039e-09] [-2.76621753e-24 -1.56455407e-23 3.21128703e-09] [ 7.12889272e-25 4.03205387e-24 -8.27589315e-10] [-9.71910350e-25 -5.49648397e-24 1.12818735e-09] [-3.46052652e-25 -1.95725057e-24 4.01730659e-10] [-1.57934267e-24 -8.93265612e-24 1.83345039e-09] [ 6.70242067e-24 3.79084414e-23 -7.78080405e-09] [-2.40757053e-24 -1.36171492e-23 2.79495201e-09] [ 3.28347745e-24 1.85711281e-23 -3.81177128e-09] [-2.04113535e-24 -1.15445245e-23 2.36954303e-09] [-5.75336926e-24 -3.25406704e-23 6.67905538e-09] [ 2.63765996e-25 1.49184277e-24 -3.06204524e-10] [-6.88860131e-25 -3.89614666e-24 7.99694015e-10] [-1.38335602e-24 -7.82453634e-24 1.60599597e-09] [ 2.10295456e-24 1.18941239e-23 -2.44130044e-09]] stress = [ 2.36102280e-11 2.36102280e-11 4.65351054e-11 4.26440966e-25 5.63123808e-26 -2.41132376e-27] energy per atom = -8.622142360118326 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2 Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3 Parameter sets [4] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 4 Parameter sets [5] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 5 Parameter sets [6] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 6