element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP48_156_8a8b8c_8a8b8c 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: 6 Parameter values for parameter set 0: ['3.7984', '19.611073', '0.072915763', '0.19791786', '0.36457926', '0.48959744', '0.98956311', '0.90623484', '0.61459728', '0.73958057', '0.95833323', '0.8749962', '0.70833323', '0.58333489', '0.45833432', '0.33333369', '0.16666935', '0.04166931', '0.65624853', '0.031266524', '0.15624985', '0.28126677', '0.40624967', '0.57290212', '0.86458035', '0.78123471', '0', '0.83332875', '0.12500045', '0.74999748', '0.25000136', '0.62500059', '0.37499967', '0.54167152', '0.94793594', '0.6979178', '0.11457947', '0.23956406', '0.82293567', '0.32291588', '0.4479017', '0.53124914', '0.49999968', '0.41666651', '0.66666951', '0.29166977', '0.20833254', '0.79166938', '0.083334156', '0.91666936'] Parameter values for parameter set 1: ['3.7985', '19.603528', '0.40624746', '0.7812499', '0.90627178', '0.65624857', '0.53124767', '0.28124833', '0.15624835', '0.031270018', '0.62500039', '0.50000149', '0.37500207', '0.25000137', '0.12500066', '0.74999985', '1.0285085e-06', '0.87500014', '0.072914616', '0.98955975', '0.82291818', '0.69791682', '0.57291583', '0.19791632', '0.44791523', '0.3229159', '0.95832967', '0.79166864', '0.041670317', '0.66666982', '0.16666997', '0.2916708', '0.54167021', '0.41667114', '0.3645786', '0.11457893', '0.23957932', '0.73958017', '0.4895783', '0.61457911', '0.94791609', '0.86456128', '0.45833684', '0.33333701', '0.5833359', '0.2083361', '0.70833542', '0.083334933', '0.83333096', '0.91666875'] Parameter values for parameter set 2: ['3.7985', '19.607608', '0.40627241', '0.82289784', '0.69791615', '0.90624866', '0.53124798', '0.28125017', '0.15624736', '0.031270303', '0.66667599', '0.49999955', '0.37500021', '0.24999936', '0.1250016', '0.79167056', '2.2341228e-06', '0.87500085', '0.072913403', '0.98955892', '0.86460376', '0.73957974', '0.19791571', '0.61460014', '0.32291818', '0.48957905', '0.95833142', '0.83333578', '0.7083353', '0.58333745', '0.45833361', '0.29166777', '0.16667009', '0.041671267', '0.78125037', '0.3645604', '0.11457773', '0.65624607', '0.94791742', '0.4479153', '0.23957991', '0.57289407', '0.6250026', '0.91666901', '0.74999925', '0.54166573', '0.083335031', '0.41666963', '0.33332989', '0.20833482'] Parameter values for parameter set 3: ['3.798', '19.611954', '0.031245962', '0.82294101', '0.69794124', '0.94789385', '0.57294066', '0.44794138', '0.32291673', '0.15624799', '0.54167532', '0.41667556', '0.2916749', '0.6666742', '0.12500022', '2.189229e-06', '0.79167419', '0.91666914', '0.90624878', '0.072915094', '0.73957835', '0.65622656', '0.19789327', '0.28124688', '0.48957808', '0.40622712', '0.37499469', '0.87499783', '0.70833525', '0.62499335', '0.45833576', '0.25000203', '0.16666592', '0.04166975', '0.5312264', '0.11457855', '0.8645781', '0.61457788', '0.9896027', '0.23960286', '0.36457992', '0.78122681', '0.58333651', '0.2083371', '0.4999939', '0.083335277', '0.74999275', '0.83333726', '0.33333383', '0.95833689'] Parameter values for parameter set 4: ['3.7987', '19.60497', '0.40624776', '0.7812493', '0.9062495', '0.65626633', '0.53124939', '0.28124802', '0.15624897', '0.031265919', '0.62500036', '0.50000034', '0.3750011', '0.25000113', '0.1250015', '0.74999963', '1.9656706e-06', '0.87500011', '0.072916088', '0.98956456', '0.86457942', '0.73957956', '0.19791667', '0.57291791', '0.32291571', '0.44791603', '0.95833315', '0.83333404', '0.70833305', '0.54166917', '0.4166704', '0.29167025', '0.16667062', '0.041670797', '0.82291713', '0.11457935', '0.69791642', '0.94791763', '0.61456501', '0.23957862', '0.48957885', '0.36457782', '0.58333215', '0.083335287', '0.66666867', '0.45833501', '0.79166909', '0.33333531', '0.91666956', '0.20833534'] Parameter values for parameter set 5: ['3.7984', '19.607308', '0.031273736', '0.7812468', '0.69789396', '0.90627439', '0.57291696', '0.44791478', '0.2812483', '0.15624833', '0.54167563', '0.41667704', '0.24999914', '0.66666995', '0.12500075', '1.6359349e-06', '0.75000124', '0.87500004', '0.989557', '0.82291647', '0.072914587', '0.65624961', '0.19791602', '0.53124833', '0.32289214', '0.40624518', '0.37500299', '0.95832776', '0.79166883', '0.62499875', '0.5000005', '0.29166448', '0.16666975', '0.041671799', '0.73960443', '0.36460291', '0.48957808', '0.23957941', '0.61458008', '0.94791538', '0.11457915', '0.86455732', '0.33333775', '0.45833696', '0.083335638', '0.5833352', '0.20833529', '0.70833691', '0.8333298', '0.9166688'] 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. 0.07291576] [0. 0. 0.19791786] [0. 0. 0.36457926] [0. 0. 0.48959744] [0. 0. 0.98956311] [0. 0. 0.90623484] [0. 0. 0.61459728] [0. 0. 0.73958057] [0.33333333 0.66666667 0.65624853] [0.33333333 0.66666667 0.03126652] [0.33333333 0.66666667 0.15624985] [0.33333333 0.66666667 0.28126677] [0.33333333 0.66666667 0.40624967] [0.33333333 0.66666667 0.57290212] [0.33333333 0.66666667 0.86458035] [0.33333333 0.66666667 0.78123471] [0.66666667 0.33333333 0.94793594] [0.66666667 0.33333333 0.6979178 ] [0.66666667 0.33333333 0.11457947] [0.66666667 0.33333333 0.23956406] [0.66666667 0.33333333 0.82293567] [0.66666667 0.33333333 0.32291588] [0.66666667 0.33333333 0.4479017 ] [0.66666667 0.33333333 0.53124914] [0. 0. 0.95833323] [0. 0. 0.8749962 ] [0. 0. 0.70833323] [0. 0. 0.58333489] [0. 0. 0.45833432] [0. 0. 0.33333369] [0. 0. 0.16666935] [0. 0. 0.04166931] [0.33333333 0.66666667 0. ] [0.33333333 0.66666667 0.83332875] [0.33333333 0.66666667 0.12500045] [0.33333333 0.66666667 0.74999748] [0.33333333 0.66666667 0.25000136] [0.33333333 0.66666667 0.62500059] [0.33333333 0.66666667 0.37499967] [0.33333333 0.66666667 0.54167152] [0.66666667 0.33333333 0.49999968] [0.66666667 0.33333333 0.41666651] [0.66666667 0.33333333 0.66666951] [0.66666667 0.33333333 0.29166977] [0.66666667 0.33333333 0.20833254] [0.66666667 0.33333333 0.79166938] [0.66666667 0.33333333 0.08333416] [0.66666667 0.33333333 0.91666936]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 74.4907]] ========================================= Step Time Energy fmax BFGS: 0 14:18:21 -139.416394 3.236134 BFGS: 1 14:18:22 -139.859044 3.225062 BFGS: 2 14:18:23 -140.336218 3.212777 BFGS: 3 14:18:24 -140.811652 3.200094 BFGS: 4 14:18:24 -141.285243 3.186962 BFGS: 5 14:18:24 -141.756886 3.173335 BFGS: 6 14:18:24 -142.226479 3.159175 BFGS: 7 14:18:25 -142.693920 3.144449 BFGS: 8 14:18:25 -143.159108 3.129130 BFGS: 9 14:18:25 -143.621942 3.113191 BFGS: 10 14:18:26 -144.082317 3.096612 BFGS: 11 14:18:26 -144.540132 3.079372 BFGS: 12 14:18:26 -144.995280 3.061451 BFGS: 13 14:18:26 -145.447655 3.042832 BFGS: 14 14:18:26 -145.897150 3.023499 BFGS: 15 14:18:27 -146.344630 3.012105 BFGS: 16 14:18:27 -146.792219 3.002246 BFGS: 17 14:18:29 -147.236232 2.980781 BFGS: 18 14:18:29 -147.676937 2.959020 BFGS: 19 14:18:30 -148.114344 2.938480 BFGS: 20 14:18:30 -148.548078 2.914905 BFGS: 21 14:18:30 -148.978110 2.890404 BFGS: 22 14:18:31 -149.404326 2.864995 BFGS: 23 14:18:31 -149.826607 2.838685 BFGS: 24 14:18:31 -150.244825 2.811471 BFGS: 25 14:18:32 -150.658849 2.783343 BFGS: 26 14:18:32 -151.068545 2.754289 BFGS: 27 14:18:32 -151.473774 2.724293 BFGS: 28 14:18:33 -151.874393 2.693339 BFGS: 29 14:18:33 -152.270259 2.661407 BFGS: 30 14:18:33 -152.661224 2.628480 BFGS: 31 14:18:33 -153.047137 2.594537 BFGS: 32 14:18:34 -153.427843 2.559558 BFGS: 33 14:18:34 -153.803187 2.523524 BFGS: 34 14:18:34 -154.173008 2.486413 BFGS: 35 14:18:35 -154.537142 2.448204 BFGS: 36 14:18:35 -154.895424 2.408875 BFGS: 37 14:18:35 -155.247701 2.368747 BFGS: 38 14:18:35 -155.593800 2.327185 BFGS: 39 14:18:36 -155.933527 2.284369 BFGS: 40 14:18:36 -156.266702 2.240343 BFGS: 41 14:18:36 -156.593144 2.195084 BFGS: 42 14:18:37 -156.912665 2.148570 BFGS: 43 14:18:37 -157.225075 2.100774 BFGS: 44 14:18:37 -157.530181 2.051674 BFGS: 45 14:18:37 -157.827785 2.001244 BFGS: 46 14:18:37 -158.117686 1.949459 BFGS: 47 14:18:37 -158.399679 1.896294 BFGS: 48 14:18:37 -158.673556 1.841723 BFGS: 49 14:18:37 -158.939117 1.786193 BFGS: 50 14:18:38 -159.196260 1.729779 BFGS: 51 14:18:38 -159.444760 1.671088 BFGS: 52 14:18:38 -159.684257 1.610720 BFGS: 53 14:18:38 -159.914536 1.548768 BFGS: 54 14:18:38 -160.135369 1.485240 BFGS: 55 14:18:38 -160.346522 1.420119 BFGS: 56 14:18:39 -160.547758 1.353381 BFGS: 57 14:18:39 -160.738833 1.285000 BFGS: 58 14:18:39 -160.919503 1.214950 BFGS: 59 14:18:39 -161.089518 1.143205 BFGS: 60 14:18:39 -161.248625 1.069742 BFGS: 61 14:18:39 -161.396570 0.994535 BFGS: 62 14:18:39 -161.533095 0.917563 BFGS: 63 14:18:39 -161.657939 0.838805 BFGS: 64 14:18:39 -161.770866 0.758562 BFGS: 65 14:18:39 -161.871666 0.676269 BFGS: 66 14:18:39 -161.960004 0.592162 BFGS: 67 14:18:40 -162.035614 0.506130 BFGS: 68 14:18:40 -162.098240 0.418290 BFGS: 69 14:18:40 -162.147636 0.328679 BFGS: 70 14:18:40 -162.183575 0.237385 BFGS: 71 14:18:40 -162.205864 0.144602 BFGS: 72 14:18:40 -162.214415 0.050921 BFGS: 73 14:18:41 -162.214562 0.039376 BFGS: 74 14:18:41 -162.214614 0.037692 BFGS: 75 14:18:41 -162.215229 0.043928 BFGS: 76 14:18:41 -162.216626 0.076290 BFGS: 77 14:18:41 -162.218619 0.109313 BFGS: 78 14:18:41 -162.220702 0.141977 BFGS: 79 14:18:41 -162.223058 0.174349 BFGS: 80 14:18:42 -162.225920 0.206058 BFGS: 81 14:18:42 -162.229625 0.236776 BFGS: 82 14:18:42 -162.234395 0.266345 BFGS: 83 14:18:42 -162.240491 0.294824 BFGS: 84 14:18:42 -162.248148 0.322117 BFGS: 85 14:18:42 -162.257554 0.348275 BFGS: 86 14:18:42 -162.268865 0.373460 BFGS: 87 14:18:42 -162.282234 0.397713 BFGS: 88 14:18:43 -162.297810 0.421052 BFGS: 89 14:18:43 -162.315722 0.443545 BFGS: 90 14:18:43 -162.336099 0.465187 BFGS: 91 14:18:43 -162.359052 0.485997 BFGS: 92 14:18:43 -162.384683 0.505987 BFGS: 93 14:18:43 -162.413092 0.525237 BFGS: 94 14:18:43 -162.444363 0.543712 BFGS: 95 14:18:43 -162.478584 0.561492 BFGS: 96 14:18:43 -162.515848 0.577951 BFGS: 97 14:18:44 -162.556244 0.594074 BFGS: 98 14:18:44 -162.599835 0.609766 BFGS: 99 14:18:44 -162.646712 0.624732 BFGS: 100 14:18:44 -162.696967 0.639006 BFGS: 101 14:18:44 -162.750702 0.652589 BFGS: 102 14:18:44 -162.808034 0.665543 BFGS: 103 14:18:44 -162.869099 0.677758 BFGS: 104 14:18:45 -162.934089 0.689061 BFGS: 105 14:18:45 -163.003157 0.723807 BFGS: 106 14:18:45 -163.076530 0.769514 BFGS: 107 14:18:46 -163.154501 0.816653 BFGS: 108 14:18:46 -163.237447 0.865261 BFGS: 109 14:18:46 -163.325870 0.915586 BFGS: 110 14:18:46 -163.420432 0.967796 BFGS: 111 14:18:47 -163.522073 1.022587 BFGS: 112 14:18:47 -163.632154 1.079581 BFGS: 113 14:18:47 -163.752632 1.140250 BFGS: 114 14:18:47 -163.886517 1.204217 BFGS: 115 14:18:47 -164.038738 1.272486 BFGS: 116 14:18:47 -164.217983 1.347035 BFGS: 117 14:18:48 -164.440499 1.669662 BFGS: 118 14:18:48 -164.739546 2.219630 BFGS: 119 14:18:48 -165.142997 2.962537 BFGS: 120 14:18:48 -165.582449 3.730955 BFGS: 121 14:18:48 -166.062361 4.477390 BFGS: 122 14:18:48 -166.584285 5.163295 BFGS: 123 14:18:48 -167.144606 5.761536 BFGS: 124 14:18:48 -167.736087 6.256604 BFGS: 125 14:18:48 -168.350263 6.647745 BFGS: 126 14:18:48 -168.978768 6.942574 BFGS: 127 14:18:48 -169.613899 7.152216 BFGS: 128 14:18:49 -170.248520 7.286867 BFGS: 129 14:18:49 -170.875148 7.350765 BFGS: 130 14:18:49 -171.481212 7.350230 BFGS: 131 14:18:49 -172.066686 7.282042 BFGS: 132 14:18:49 -172.631020 7.143830 BFGS: 133 14:18:49 -173.173284 6.936261 BFGS: 134 14:18:49 -173.692690 6.662685 BFGS: 135 14:18:49 -174.189143 6.337257 BFGS: 136 14:18:49 -174.661637 5.949772 BFGS: 137 14:18:49 -175.111050 5.516555 BFGS: 138 14:18:49 -175.538360 5.046884 BFGS: 139 14:18:49 -175.945270 4.566330 BFGS: 140 14:18:49 -176.333568 4.056273 BFGS: 141 14:18:49 -176.706984 3.536452 BFGS: 142 14:18:49 -177.069314 3.017202 BFGS: 143 14:18:49 -177.381732 2.569735 BFGS: 144 14:18:49 -177.653012 2.192649 BFGS: 145 14:18:50 -177.896811 1.870465 BFGS: 146 14:18:50 -178.122735 1.828845 BFGS: 147 14:18:50 -178.337752 1.855152 BFGS: 148 14:18:50 -178.546850 1.881259 BFGS: 149 14:18:50 -178.753713 1.908894 BFGS: 150 14:18:50 -178.960716 1.937983 BFGS: 151 14:18:50 -179.176785 1.968326 BFGS: 152 14:18:50 -179.516665 2.049043 BFGS: 153 14:18:50 -179.963348 2.599416 BFGS: 154 14:18:50 -180.479629 3.345212 BFGS: 155 14:18:50 -181.053282 4.117708 BFGS: 156 14:18:50 -181.675222 4.855830 BFGS: 157 14:18:50 -182.339500 5.522917 BFGS: 158 14:18:50 -183.040539 6.086162 BFGS: 159 14:18:51 -183.771971 6.526137 BFGS: 160 14:18:51 -184.528355 6.827252 BFGS: 161 14:18:51 -185.305920 6.975232 BFGS: 162 14:18:51 -186.105193 6.952107 BFGS: 163 14:18:51 -186.936700 6.734953 BFGS: 164 14:18:51 -187.716088 6.235451 BFGS: 165 14:18:52 -188.454927 5.371470 BFGS: 166 14:18:52 -189.215709 4.233360 BFGS: 167 14:18:52 -189.730086 4.033544 BFGS: 168 14:18:52 -190.139323 3.881989 BFGS: 169 14:18:52 -190.495462 3.767976 BFGS: 170 14:18:52 -190.821268 3.834320 BFGS: 171 14:18:52 -191.124407 3.930804 BFGS: 172 14:18:52 -191.414047 4.022227 BFGS: 173 14:18:53 -191.693050 4.108199 BFGS: 174 14:18:53 -191.964196 4.189035 BFGS: 175 14:18:53 -192.229975 4.265484 BFGS: 176 14:18:53 -192.493542 4.339133 BFGS: 177 14:18:53 -192.755247 4.410288 BFGS: 178 14:18:53 -193.017518 4.480140 BFGS: 179 14:18:54 -193.284552 4.550496 BFGS: 180 14:18:54 -193.561850 4.623502 BFGS: 181 14:18:54 -193.854466 4.701211 BFGS: 182 14:18:54 -194.170979 4.786767 BFGS: 183 14:18:54 -194.524120 4.884764 BFGS: 184 14:18:54 -194.935774 5.003300 BFGS: 185 14:18:55 -195.444724 5.157302 BFGS: 186 14:18:55 -196.119754 5.372960 BFGS: 187 14:18:55 -197.076207 5.683508 BFGS: 188 14:18:55 -198.261553 6.040625 BFGS: 189 14:18:56 -199.361327 6.322657 BFGS: 190 14:18:56 -200.383926 6.532789 BFGS: 191 14:18:56 -201.335013 6.674505 BFGS: 192 14:18:57 -202.215558 6.747513 BFGS: 193 14:18:57 -203.022380 6.757296 BFGS: 194 14:18:57 -203.815381 6.699958 BFGS: 195 14:18:58 -204.670692 6.560972 BFGS: 196 14:18:58 -205.605004 6.340150 BFGS: 197 14:18:58 -206.603638 6.039685 BFGS: 198 14:18:58 -207.657615 6.215382 BFGS: 199 14:18:58 -208.769110 6.471048 BFGS: 200 14:18:58 -209.940116 6.700695 BFGS: 201 14:18:59 -211.143634 6.880077 BFGS: 202 14:18:59 -212.271496 6.984722 BFGS: 203 14:18:59 -213.347132 7.018393 BFGS: 204 14:18:59 -214.392457 6.982178 BFGS: 205 14:19:00 -215.429260 6.875371 BFGS: 206 14:19:00 -216.480100 6.697354 BFGS: 207 14:19:00 -217.566441 6.447628 BFGS: 208 14:19:00 -218.703668 6.126408 BFGS: 209 14:19:00 -219.893679 5.734091 BFGS: 210 14:19:00 -221.125260 5.272998 BFGS: 211 14:19:00 -222.386370 4.764783 BFGS: 212 14:19:01 -223.575248 5.002493 BFGS: 213 14:19:01 -224.648017 5.304482 BFGS: 214 14:19:01 -225.629346 5.539433 BFGS: 215 14:19:01 -226.547379 5.729877 BFGS: 216 14:19:01 -227.418273 5.887048 BFGS: 217 14:19:01 -228.253964 6.018176 BFGS: 218 14:19:02 -229.061585 6.127850 BFGS: 219 14:19:02 -229.853139 6.220539 BFGS: 220 14:19:02 -230.632979 6.389441 BFGS: 221 14:19:02 -231.407089 6.672667 BFGS: 222 14:19:03 -232.172924 6.920368 BFGS: 223 14:19:03 -232.931773 7.129974 BFGS: 224 14:19:03 -233.688206 7.301060 BFGS: 225 14:19:03 -234.443657 7.435026 BFGS: 226 14:19:03 -235.199333 7.529244 BFGS: 227 14:19:04 -235.958578 7.581607 BFGS: 228 14:19:04 -236.723514 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-443.557891 5.145443 BFGS: 575 14:20:18 -443.679201 4.869931 BFGS: 576 14:20:19 -443.793127 4.594014 BFGS: 577 14:20:19 -443.898248 4.322597 BFGS: 578 14:20:19 -443.997106 4.034245 BFGS: 579 14:20:20 -444.094721 3.700595 BFGS: 580 14:20:20 -444.192155 3.387517 BFGS: 581 14:20:21 -444.318131 3.055744 BFGS: 582 14:20:21 -444.466489 2.714554 BFGS: 583 14:20:22 -444.589281 2.464785 BFGS: 584 14:20:22 -444.683733 2.305808 BFGS: 585 14:20:23 -444.771797 2.136123 BFGS: 586 14:20:23 -444.844311 1.934315 BFGS: 587 14:20:23 -444.914120 1.868655 BFGS: 588 14:20:24 -444.972143 1.832873 BFGS: 589 14:20:24 -445.016172 1.754645 BFGS: 590 14:20:25 -445.051036 1.645690 BFGS: 591 14:20:25 -445.083806 1.522256 BFGS: 592 14:20:25 -445.119695 1.400620 BFGS: 593 14:20:26 -445.158270 1.308905 BFGS: 594 14:20:26 -445.194325 1.277501 BFGS: 595 14:20:26 -445.227322 1.296742 BFGS: 596 14:20:26 -445.259405 1.341606 BFGS: 597 14:20:27 -445.289826 1.366984 BFGS: 598 14:20:27 -445.318791 1.338905 BFGS: 599 14:20:28 -445.348466 1.238896 BFGS: 600 14:20:28 -445.378216 1.181284 BFGS: 601 14:20:28 -445.406998 1.150822 BFGS: 602 14:20:29 -445.432936 1.234661 BFGS: 603 14:20:29 -445.455721 1.278078 BFGS: 604 14:20:29 -445.478579 1.262824 BFGS: 605 14:20:30 -445.504408 1.185206 BFGS: 606 14:20:30 -445.533199 1.075345 BFGS: 607 14:20:31 -445.561791 1.183615 BFGS: 608 14:20:31 -445.587307 1.198671 BFGS: 609 14:20:32 -445.609440 1.143468 BFGS: 610 14:20:32 -445.634140 1.138604 BFGS: 611 14:20:33 -445.664750 1.126766 BFGS: 612 14:20:33 -445.696343 1.188884 BFGS: 613 14:20:33 -445.722465 1.118101 BFGS: 614 14:20:33 -445.742751 1.021934 BFGS: 615 14:20:34 -445.762354 0.968734 BFGS: 616 14:20:34 -445.784997 1.007875 BFGS: 617 14:20:34 -445.809366 0.930178 BFGS: 618 14:20:34 -445.831709 0.761509 BFGS: 619 14:20:35 -445.850729 0.757406 BFGS: 620 14:20:35 -445.868656 0.705999 BFGS: 621 14:20:35 -445.888528 0.616704 BFGS: 622 14:20:36 -445.912542 0.526027 BFGS: 623 14:20:36 -445.940588 0.502651 BFGS: 624 14:20:36 -445.969214 0.488724 BFGS: 625 14:20:36 -445.991599 0.407300 BFGS: 626 14:20:36 -446.004396 0.330916 BFGS: 627 14:20:37 -446.010878 0.315701 BFGS: 628 14:20:37 -446.014794 0.282675 BFGS: 629 14:20:37 -446.017785 0.246661 BFGS: 630 14:20:37 -446.019957 0.241762 BFGS: 631 14:20:38 -446.021463 0.250131 BFGS: 632 14:20:38 -446.022694 0.253248 BFGS: 633 14:20:38 -446.023961 0.231416 BFGS: 634 14:20:38 -446.025292 0.224197 BFGS: 635 14:20:38 -446.026667 0.247357 BFGS: 636 14:20:39 -446.028145 0.248457 BFGS: 637 14:20:39 -446.029757 0.247362 BFGS: 638 14:20:39 -446.031226 0.223005 BFGS: 639 14:20:40 -446.032192 0.188766 BFGS: 640 14:20:40 -446.032711 0.165975 BFGS: 641 14:20:40 -446.033019 0.156284 BFGS: 642 14:20:40 -446.033226 0.153010 BFGS: 643 14:20:40 -446.033341 0.154212 BFGS: 644 14:20:40 -446.033407 0.154795 BFGS: 645 14:20:41 -446.033473 0.152763 BFGS: 646 14:20:41 -446.033571 0.146838 BFGS: 647 14:20:42 -446.033716 0.135500 BFGS: 648 14:20:42 -446.033911 0.119615 BFGS: 649 14:20:42 -446.034148 0.102320 BFGS: 650 14:20:42 -446.034432 0.086178 BFGS: 651 14:20:43 -446.034778 0.074106 BFGS: 652 14:20:43 -446.035161 0.076993 BFGS: 653 14:20:43 -446.035476 0.065217 BFGS: 654 14:20:43 -446.035650 0.046431 BFGS: 655 14:20:43 -446.035728 0.032312 BFGS: 656 14:20:43 -446.035772 0.031325 BFGS: 657 14:20:44 -446.035803 0.028823 BFGS: 658 14:20:44 -446.035826 0.025938 BFGS: 659 14:20:44 -446.035840 0.021629 BFGS: 660 14:20:44 -446.035851 0.017485 BFGS: 661 14:20:44 -446.035860 0.013439 BFGS: 662 14:20:44 -446.035869 0.011238 BFGS: 663 14:20:45 -446.035875 0.011030 BFGS: 664 14:20:45 -446.035880 0.010046 BFGS: 665 14:20:45 -446.035882 0.008788 BFGS: 666 14:20:45 -446.035884 0.007730 BFGS: 667 14:20:45 -446.035886 0.007060 BFGS: 668 14:20:45 -446.035887 0.006652 BFGS: 669 14:20:46 -446.035888 0.006229 BFGS: 670 14:20:46 -446.035890 0.005488 BFGS: 671 14:20:46 -446.035892 0.005037 BFGS: 672 14:20:46 -446.035894 0.004924 BFGS: 673 14:20:46 -446.035895 0.004274 BFGS: 674 14:20:47 -446.035896 0.004028 BFGS: 675 14:20:47 -446.035897 0.003648 BFGS: 676 14:20:47 -446.035897 0.003232 BFGS: 677 14:20:47 -446.035898 0.002190 BFGS: 678 14:20:47 -446.035898 0.001505 BFGS: 679 14:20:47 -446.035898 0.001307 BFGS: 680 14:20:48 -446.035898 0.001096 BFGS: 681 14:20:48 -446.035898 0.000955 BFGS: 682 14:20:48 -446.035898 0.001077 BFGS: 683 14:20:48 -446.035898 0.000980 BFGS: 684 14:20:48 -446.035898 0.000823 BFGS: 685 14:20:48 -446.035898 0.000748 BFGS: 686 14:20:48 -446.035898 0.000617 BFGS: 687 14:20:49 -446.035898 0.000470 BFGS: 688 14:20:49 -446.035898 0.000425 BFGS: 689 14:20:49 -446.035898 0.000338 BFGS: 690 14:20:49 -446.035898 0.000214 BFGS: 691 14:20:49 -446.035898 0.000094 BFGS: 692 14:20:49 -446.035898 0.000075 BFGS: 693 14:20:49 -446.035898 0.000037 BFGS: 694 14:20:50 -446.035898 0.000012 BFGS: 695 14:20:50 -446.035898 0.000006 BFGS: 696 14:20:50 -446.035898 0.000004 BFGS: 697 14:20:50 -446.035898 0.000003 BFGS: 698 14:20:51 -446.035898 0.000002 BFGS: 699 14:20:51 -446.035898 0.000001 BFGS: 700 14:20:51 -446.035898 0.000001 BFGS: 701 14:20:51 -446.035898 0.000000 BFGS: 702 14:20:52 -446.035898 0.000000 BFGS: 703 14:20:52 -446.035898 0.000000 BFGS: 704 14:20:52 -446.035898 0.000000 BFGS: 705 14:20:52 -446.035898 0.000000 BFGS: 706 14:20:52 -446.035898 0.000000 BFGS: 707 14:20:53 -446.035898 0.000000 BFGS: 708 14:20:53 -446.035898 0.000000 BFGS: 709 14:20:53 -446.035898 0.000000 BFGS: 710 14:20:53 -446.035898 0.000000 BFGS: 711 14:20:53 -446.035898 0.000000 Minimization converged after 711 steps. Maximum force component: 1.3968655818576564e-08 eV/Angstrom Maximum stress component: 1.175178105042543e-10 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 = [[8.52901320e-30 1.93903193e-29 7.66232959e-02] [2.23668839e-29 3.44716788e-29 1.73103253e-01] [9.08437829e-29 1.72358394e-28 4.41154705e-01] [3.86466778e-29 1.03415036e-28 5.39431605e-01] [2.52940088e-28 5.17075182e-28 9.79250425e-01] [1.86130486e-28 3.27480949e-28 8.82156367e-01] [0.00000000e+00 0.00000000e+00 6.37868794e-01] [0.00000000e+00 0.00000000e+00 7.33701462e-01] [3.33333333e-01 6.66666667e-01 6.21723553e-01] [3.33333333e-01 6.66666667e-01 5.93468654e-02] [3.33333333e-01 6.66666667e-01 1.83800721e-01] [3.33333333e-01 6.66666667e-01 2.80379441e-01] [3.33333333e-01 6.66666667e-01 4.27850921e-01] [3.33333333e-01 6.66666667e-01 5.25573696e-01] [3.33333333e-01 6.66666667e-01 8.95756930e-01] [3.33333333e-01 6.66666667e-01 7.95968624e-01] [6.66666667e-01 3.33333333e-01 9.08867800e-01] [6.66666667e-01 3.33333333e-01 7.15150243e-01] [6.66666667e-01 3.33333333e-01 1.58786793e-01] [6.66666667e-01 3.33333333e-01 2.59177223e-01] [6.66666667e-01 3.33333333e-01 8.12859930e-01] [6.66666667e-01 3.33333333e-01 3.57090314e-01] [6.66666667e-01 3.33333333e-01 4.54801922e-01] [6.66666667e-01 3.33333333e-01 5.52699027e-01] [1.71203812e-28 3.27480949e-28 9.30743810e-01] [8.93750222e-29 2.75773430e-28 8.29854815e-01] [0.00000000e+00 0.00000000e+00 6.86252044e-01] [1.44370879e-29 3.44716788e-29 5.89902529e-01] [1.17274833e-28 2.32683832e-28 4.90281530e-01] [3.52706351e-29 9.47971167e-29 3.91293892e-01] [3.63040229e-29 7.54067974e-29 1.24424880e-01] [4.48388182e-30 8.61791970e-30 2.89378746e-02] [3.33333333e-01 6.66666667e-01 4.45347811e-03] [3.33333333e-01 6.66666667e-01 8.46137279e-01] [3.33333333e-01 6.66666667e-01 1.36109566e-01] [3.33333333e-01 6.66666667e-01 7.47137110e-01] [3.33333333e-01 6.66666667e-01 2.32319972e-01] [3.33333333e-01 6.66666667e-01 5.73002117e-01] [3.33333333e-01 6.66666667e-01 3.76143871e-01] [3.33333333e-01 6.66666667e-01 4.75506169e-01] [6.66666667e-01 3.33333333e-01 5.04975330e-01] [6.66666667e-01 3.33333333e-01 4.07237741e-01] [6.66666667e-01 3.33333333e-01 6.60168679e-01] [6.66666667e-01 3.33333333e-01 3.07973670e-01] [6.66666667e-01 3.33333333e-01 2.07697510e-01] [6.66666667e-01 3.33333333e-01 7.65290333e-01] [6.66666667e-01 3.33333333e-01 9.93828433e-02] [6.66666667e-01 3.33333333e-01 8.61648296e-01]] cellpar = Cell([[3.3823405873231787, 5.5192321763721306e-17, 2.681931931665133e-15], [-1.6911702936615893, 2.929192872873052, 1.4461042107879352e-14], [4.401940142456388e-14, 3.893706101773675e-13, 44.04726858111838]]) forces = [[ 8.47846359e-24 7.49956708e-23 8.48383101e-09] [-7.66707803e-24 -6.78186153e-23 -7.67193179e-09] [-2.92697865e-24 -2.58903898e-23 -2.92883162e-09] [ 9.70891495e-25 8.58795444e-24 9.71506133e-10] [ 3.11671065e-24 2.75686513e-23 3.11868373e-09] [-2.99056732e-25 -2.64528591e-24 -2.99246055e-10] [ 3.18926087e-25 2.82103893e-24 3.19127988e-10] [-2.66801559e-24 -2.35997497e-23 -2.66970461e-09] [ 2.34214678e-24 2.07172994e-23 2.34362951e-09] [-5.10821888e-24 -4.51844013e-23 -5.11145271e-09] [ 1.81195298e-24 1.60275064e-23 1.81310007e-09] [-9.43183271e-25 -8.34286323e-24 -9.43780367e-10] [-6.04012640e-24 -5.34275257e-23 -6.04395020e-09] [-3.90488526e-24 -3.45426071e-23 -3.90758514e-09] [ 3.19928050e-25 2.82990173e-24 3.20130586e-10] [-2.84412973e-25 -2.51575553e-24 -2.84593025e-10] [-8.56356618e-24 -7.57484400e-23 -8.56898748e-09] [-1.01648291e-24 -8.99123018e-24 -1.01712641e-09] [ 1.93323924e-24 1.71003357e-23 1.93446311e-09] [ 6.49081355e-24 5.74140482e-23 6.49492266e-09] [-1.48024883e-24 -1.30934400e-23 -1.48118592e-09] [-5.50625309e-25 -4.87051858e-24 -5.50973891e-10] [ 3.02272092e-25 2.67372716e-24 3.02463450e-10] [-1.54120237e-24 -1.36326003e-23 -1.54217805e-09] [-5.45418362e-24 -4.82446088e-23 -5.45763647e-09] [-2.50266891e-24 -2.21371870e-23 -2.50425326e-09] [ 1.71679617e-24 1.51858033e-23 1.71788301e-09] [ 2.65145775e-24 2.34532885e-23 2.65313630e-09] [-1.40624797e-24 -1.24388704e-23 -1.40713822e-09] [ 7.76183544e-25 6.86567855e-24 7.76674918e-10] [ 5.71564978e-24 5.05573899e-23 5.71926816e-09] [-3.28710323e-24 -2.90758472e-23 -3.28918418e-09] [-5.23428816e-25 -4.62967747e-24 -5.23731702e-10] [ 4.53596233e-24 4.01225451e-23 4.53883389e-09] [-7.52167079e-25 -6.65324254e-24 -7.52643250e-10] [ 5.80156806e-24 5.13173742e-23 5.80524083e-09] [-3.27120733e-24 -2.89352411e-23 -3.27327821e-09] [-2.23284926e-24 -1.97510685e-23 -2.23431976e-09] [ 3.70635693e-24 3.27843272e-23 3.70870330e-09] [ 2.25592951e-24 1.99546704e-23 2.25735766e-09] [ 2.06288263e-24 1.82470875e-23 2.06418857e-09] [ 5.22747837e-24 4.62393031e-23 5.23078771e-09] [ 1.67580702e-25 1.48232366e-24 1.67686791e-10] [-4.56458064e-24 -4.03756864e-23 -4.56747032e-09] [ 2.54000942e-25 2.24674800e-24 2.54161742e-10] [-6.76411761e-24 -5.98315405e-23 -6.76839974e-09] [-1.16409757e-24 -1.02969613e-23 -1.16483630e-09] [ 1.39598183e-23 1.23480620e-22 1.39686558e-08]] stress = [-1.17517811e-10 -1.17517811e-10 -4.29836478e-11 1.28677079e-24 1.23726065e-25 2.65438334e-26] energy per atom = -9.292414549584368 =============================================== ==== 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. 0.40624746] [0. 0. 0.7812499 ] [0. 0. 0.90627178] [0. 0. 0.65624857] [0. 0. 0.53124767] [0. 0. 0.28124833] [0. 0. 0.15624835] [0. 0. 0.03127002] [0.33333333 0.66666667 0.07291462] [0.33333333 0.66666667 0.98955975] [0.33333333 0.66666667 0.82291818] [0.33333333 0.66666667 0.69791682] [0.33333333 0.66666667 0.57291583] [0.33333333 0.66666667 0.19791632] [0.33333333 0.66666667 0.44791523] [0.33333333 0.66666667 0.3229159 ] [0.66666667 0.33333333 0.3645786 ] [0.66666667 0.33333333 0.11457893] [0.66666667 0.33333333 0.23957932] [0.66666667 0.33333333 0.73958017] [0.66666667 0.33333333 0.4895783 ] [0.66666667 0.33333333 0.61457911] [0.66666667 0.33333333 0.94791609] [0.66666667 0.33333333 0.86456128] [0. 0. 0.62500039] [0. 0. 0.50000149] [0. 0. 0.37500207] [0. 0. 0.25000137] [0. 0. 0.12500066] [0. 0. 0.74999985] [0. 0. 0. ] [0. 0. 0.87500014] [0.33333333 0.66666667 0.95832967] [0.33333333 0.66666667 0.79166864] [0.33333333 0.66666667 0.04167032] [0.33333333 0.66666667 0.66666982] [0.33333333 0.66666667 0.16666997] [0.33333333 0.66666667 0.2916708 ] [0.33333333 0.66666667 0.54167021] [0.33333333 0.66666667 0.41667114] [0.66666667 0.33333333 0.45833684] [0.66666667 0.33333333 0.33333701] [0.66666667 0.33333333 0.5833359 ] [0.66666667 0.33333333 0.2083361 ] [0.66666667 0.33333333 0.70833542] [0.66666667 0.33333333 0.08333493] [0.66666667 0.33333333 0.83333096] [0.66666667 0.33333333 0.91666875]] spacegroup = 156 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 74.464]] ========================================= Step Time Energy fmax BFGS: 0 14:21:04 -139.424098 3.217470 BFGS: 1 14:21:04 -139.865355 3.206933 BFGS: 2 14:21:04 -140.343712 3.194977 BFGS: 3 14:21:04 -140.820264 3.182480 BFGS: 4 14:21:05 -141.294918 3.169421 BFGS: 5 14:21:05 -141.767582 3.155780 BFGS: 6 14:21:05 -142.238162 3.141539 BFGS: 7 14:21:06 -142.706562 3.126679 BFGS: 8 14:21:06 -143.172685 3.111185 BFGS: 9 14:21:06 -143.636432 3.095039 BFGS: 10 14:21:06 -144.097703 3.078225 BFGS: 11 14:21:06 -144.556395 3.060728 BFGS: 12 14:21:06 -145.012402 3.042533 BFGS: 13 14:21:06 -145.465619 3.023622 BFGS: 14 14:21:07 -145.915937 3.003982 BFGS: 15 14:21:07 -146.364772 3.003136 BFGS: 16 14:21:07 -146.813086 2.986495 BFGS: 17 14:21:07 -147.257940 2.964735 BFGS: 18 14:21:07 -147.699477 2.942916 BFGS: 19 14:21:07 -148.137570 2.919872 BFGS: 20 14:21:08 -148.572070 2.895756 BFGS: 21 14:21:08 -149.002865 2.870772 BFGS: 22 14:21:08 -149.429831 2.844911 BFGS: 23 14:21:08 -149.852839 2.818161 BFGS: 24 14:21:09 -150.271757 2.790507 BFGS: 25 14:21:09 -150.686449 2.761933 BFGS: 26 14:21:09 -151.096777 2.732421 BFGS: 27 14:21:10 -151.502599 2.701954 BFGS: 28 14:21:10 -151.903771 2.670510 BFGS: 29 14:21:10 -152.300145 2.638072 BFGS: 30 14:21:10 -152.691571 2.604618 BFGS: 31 14:21:10 -153.077895 2.570127 BFGS: 32 14:21:10 -153.458960 2.534579 BFGS: 33 14:21:10 -153.834605 2.497952 BFGS: 34 14:21:10 -154.204668 2.460224 BFGS: 35 14:21:10 -154.568981 2.421372 BFGS: 36 14:21:10 -154.927375 2.381374 BFGS: 37 14:21:10 -155.279688 2.340343 BFGS: 38 14:21:10 -155.625730 2.297983 BFGS: 39 14:21:11 -155.965321 2.254405 BFGS: 40 14:21:11 -156.298278 2.209586 BFGS: 41 14:21:11 -156.624411 2.163499 BFGS: 42 14:21:11 -156.943530 2.116119 BFGS: 43 14:21:11 -157.255439 2.067420 BFGS: 44 14:21:11 -157.559938 2.017377 BFGS: 45 14:21:11 -157.856823 1.965961 BFGS: 46 14:21:11 -158.145887 1.913145 BFGS: 47 14:21:11 -158.426919 1.858902 BFGS: 48 14:21:12 -158.699702 1.803203 BFGS: 49 14:21:12 -158.964030 1.746546 BFGS: 50 14:21:12 -159.219736 1.687914 BFGS: 51 14:21:12 -159.466516 1.627696 BFGS: 52 14:21:13 -159.704140 1.565893 BFGS: 53 14:21:13 -159.932371 1.502482 BFGS: 54 14:21:13 -160.150966 1.437433 BFGS: 55 14:21:13 -160.359680 1.370717 BFGS: 56 14:21:13 -160.558260 1.302300 BFGS: 57 14:21:13 -160.746449 1.232151 BFGS: 58 14:21:14 -160.923987 1.160237 BFGS: 59 14:21:14 -161.090606 1.086523 BFGS: 60 14:21:14 -161.246037 1.010978 BFGS: 61 14:21:15 -161.390003 0.933566 BFGS: 62 14:21:15 -161.522224 0.854254 BFGS: 63 14:21:15 -161.642414 0.773032 BFGS: 64 14:21:15 -161.750370 0.690448 BFGS: 65 14:21:15 -161.845740 0.605288 BFGS: 66 14:21:15 -161.928195 0.518046 BFGS: 67 14:21:16 -161.997434 0.428744 BFGS: 68 14:21:16 -162.053151 0.337359 BFGS: 69 14:21:16 -162.095039 0.243875 BFGS: 70 14:21:16 -162.122796 0.148299 BFGS: 71 14:21:16 -162.136130 0.050706 BFGS: 72 14:21:16 -162.137374 0.009509 BFGS: 73 14:21:16 -162.137380 0.010179 BFGS: 74 14:21:16 -162.137455 0.016545 BFGS: 75 14:21:17 -162.137532 0.020758 BFGS: 76 14:21:17 -162.137634 0.023350 BFGS: 77 14:21:17 -162.137718 0.022945 BFGS: 78 14:21:17 -162.137838 0.024517 BFGS: 79 14:21:17 -162.138164 0.034748 BFGS: 80 14:21:17 -162.138944 0.061718 BFGS: 81 14:21:17 -162.139671 0.093594 BFGS: 82 14:21:18 -162.140370 0.126588 BFGS: 83 14:21:18 -162.141077 0.159673 BFGS: 84 14:21:18 -162.141952 0.193735 BFGS: 85 14:21:18 -162.143062 0.228484 BFGS: 86 14:21:18 -162.144510 0.263401 BFGS: 87 14:21:19 -162.146463 0.297335 BFGS: 88 14:21:19 -162.149175 0.331325 BFGS: 89 14:21:19 -162.152938 0.364199 BFGS: 90 14:21:19 -162.158018 0.396265 BFGS: 91 14:21:20 -162.164754 0.427613 BFGS: 92 14:21:20 -162.173615 0.457964 BFGS: 93 14:21:20 -162.185226 0.487179 BFGS: 94 14:21:20 -162.200475 0.515015 BFGS: 95 14:21:21 -162.220711 0.541131 BFGS: 96 14:21:21 -162.248141 0.564967 BFGS: 97 14:21:21 -162.286759 0.585592 BFGS: 98 14:21:21 -162.344548 0.601916 BFGS: 99 14:21:21 -162.438736 0.843447 BFGS: 100 14:21:21 -162.610406 1.384926 BFGS: 101 14:21:21 -162.870428 2.118161 BFGS: 102 14:21:21 -163.207556 2.965797 BFGS: 103 14:21:21 -163.623087 3.875317 BFGS: 104 14:21:21 -164.113708 4.790468 BFGS: 105 14:21:22 -164.671536 5.650440 BFGS: 106 14:21:22 -165.284596 6.404257 BFGS: 107 14:21:22 -165.938368 7.020955 BFGS: 108 14:21:22 -166.617692 7.490248 BFGS: 109 14:21:22 -167.308631 7.822840 BFGS: 110 14:21:22 -167.999322 8.040227 BFGS: 111 14:21:22 -168.679790 8.166570 BFGS: 112 14:21:22 -169.338782 8.224901 BFGS: 113 14:21:23 -169.981551 8.212157 BFGS: 114 14:21:23 -170.606105 8.126145 BFGS: 115 14:21:23 -171.210610 7.964324 BFGS: 116 14:21:23 -171.793697 7.726911 BFGS: 117 14:21:23 -172.354518 7.425740 BFGS: 118 14:21:23 -172.892362 7.048794 BFGS: 119 14:21:23 -173.406403 6.610987 BFGS: 120 14:21:24 -173.867649 6.154948 BFGS: 121 14:21:24 -174.249912 5.729561 BFGS: 122 14:21:24 -174.574058 5.340328 BFGS: 123 14:21:24 -174.854566 4.986018 BFGS: 124 14:21:24 -175.101425 4.664278 BFGS: 125 14:21:24 -175.322347 4.371347 BFGS: 126 14:21:24 -175.522900 4.103534 BFGS: 127 14:21:24 -175.707034 3.857834 BFGS: 128 14:21:25 -175.877720 3.631625 BFGS: 129 14:21:25 -176.037197 3.422670 BFGS: 130 14:21:25 -176.187245 3.228962 BFGS: 131 14:21:25 -176.329343 3.052095 BFGS: 132 14:21:25 -176.463413 2.885416 BFGS: 133 14:21:25 -176.591635 2.729884 BFGS: 134 14:21:25 -176.714706 2.583853 BFGS: 135 14:21:25 -176.832989 2.446757 BFGS: 136 14:21:26 -176.947026 2.320298 BFGS: 137 14:21:26 -177.057482 2.195484 BFGS: 138 14:21:26 -177.164338 2.080411 BFGS: 139 14:21:26 -177.268203 1.971326 BFGS: 140 14:21:26 -177.368986 1.868451 BFGS: 141 14:21:26 -177.467293 1.770525 BFGS: 142 14:21:26 -177.563392 1.677000 BFGS: 143 14:21:27 -177.657525 1.587323 BFGS: 144 14:21:27 -177.750175 1.500495 BFGS: 145 14:21:27 -177.842215 1.414403 BFGS: 146 14:21:27 -177.933960 1.328804 BFGS: 147 14:21:27 -178.025958 1.250821 BFGS: 148 14:21:27 -178.119241 1.218867 BFGS: 149 14:21:27 -178.213893 1.191675 BFGS: 150 14:21:27 -178.310820 1.160659 BFGS: 151 14:21:27 -178.411239 1.124483 BFGS: 152 14:21:27 -178.516966 1.081250 BFGS: 153 14:21:27 -178.631167 1.233896 BFGS: 154 14:21:27 -178.759273 1.447552 BFGS: 155 14:21:27 -178.913279 1.749438 BFGS: 156 14:21:27 -179.116664 2.193625 BFGS: 157 14:21:27 -179.397215 2.817979 BFGS: 158 14:21:27 -179.723193 3.528610 BFGS: 159 14:21:28 -180.090362 4.265324 BFGS: 160 14:21:28 -180.498057 4.995346 BFGS: 161 14:21:28 -180.944723 5.686083 BFGS: 162 14:21:28 -181.426693 6.307420 BFGS: 163 14:21:28 -181.938940 6.850668 BFGS: 164 14:21:28 -182.475021 7.294085 BFGS: 165 14:21:28 -183.028866 7.648112 BFGS: 166 14:21:28 -183.594918 7.921813 BFGS: 167 14:21:28 -184.168546 8.126189 BFGS: 168 14:21:28 -184.745455 8.269139 BFGS: 169 14:21:28 -185.321009 8.351979 BFGS: 170 14:21:28 -185.889189 8.368698 BFGS: 171 14:21:28 -186.449932 8.302747 BFGS: 172 14:21:28 -186.996796 8.115092 BFGS: 173 14:21:28 -187.524434 7.789958 BFGS: 174 14:21:28 -188.026721 7.318921 BFGS: 175 14:21:28 -188.498161 6.692914 BFGS: 176 14:21:28 -188.934588 5.908199 BFGS: 177 14:21:28 -189.334765 4.977595 BFGS: 178 14:21:28 -189.661743 4.077030 BFGS: 179 14:21:28 -189.901603 3.400191 BFGS: 180 14:21:29 -190.097034 2.887050 BFGS: 181 14:21:29 -190.267623 2.492192 BFGS: 182 14:21:29 -190.422861 2.180322 BFGS: 183 14:21:29 -190.567812 1.927014 BFGS: 184 14:21:29 -190.705507 1.847177 BFGS: 185 14:21:29 -190.837782 1.997355 BFGS: 186 14:21:29 -190.966223 2.140373 BFGS: 187 14:21:29 -191.091716 2.276951 BFGS: 188 14:21:29 -191.215159 2.407699 BFGS: 189 14:21:29 -191.337269 2.533182 BFGS: 190 14:21:29 -191.458940 2.654478 BFGS: 191 14:21:29 -191.580264 2.770779 BFGS: 192 14:21:29 -191.702064 2.881507 BFGS: 193 14:21:29 -191.825415 2.985937 BFGS: 194 14:21:29 -191.950463 3.083651 BFGS: 195 14:21:29 -192.078176 3.173805 BFGS: 196 14:21:29 -192.208999 3.256816 BFGS: 197 14:21:29 -192.343844 3.331864 BFGS: 198 14:21:29 -192.483637 3.401253 BFGS: 199 14:21:30 -192.629659 3.459516 BFGS: 200 14:21:30 -192.783530 3.508415 BFGS: 201 14:21:30 -192.947001 3.547178 BFGS: 202 14:21:30 -193.122224 3.576121 BFGS: 203 14:21:30 -193.312812 3.593495 BFGS: 204 14:21:30 -193.524692 3.597816 BFGS: 205 14:21:30 -193.767003 3.587330 BFGS: 206 14:21:30 -194.056049 3.558984 BFGS: 207 14:21:30 -194.421262 3.507940 BFGS: 208 14:21:30 -194.912841 3.425837 BFGS: 209 14:21:30 -195.461321 3.613557 BFGS: 210 14:21:30 -196.056877 4.345508 BFGS: 211 14:21:30 -196.702481 5.044136 BFGS: 212 14:21:30 -197.394829 5.674008 BFGS: 213 14:21:30 -198.128850 6.214774 BFGS: 214 14:21:30 -198.898858 6.655261 BFGS: 215 14:21:30 -199.700281 6.994352 BFGS: 216 14:21:30 -200.530674 7.238166 BFGS: 217 14:21:31 -201.390135 7.396228 BFGS: 218 14:21:31 -202.282988 7.477866 BFGS: 219 14:21:31 -203.221043 7.489765 BFGS: 220 14:21:31 -204.230044 7.436670 BFGS: 221 14:21:31 -205.365772 7.316560 BFGS: 222 14:21:31 -206.706874 7.127189 BFGS: 223 14:21:31 -208.251541 6.860787 BFGS: 224 14:21:31 -209.997718 6.519468 BFGS: 225 14:21:31 -212.004458 6.109744 BFGS: 226 14:21:31 -214.291998 5.851929 BFGS: 227 14:21:31 -216.601677 6.368649 BFGS: 228 14:21:31 -218.902334 6.769476 BFGS: 229 14:21:31 -221.161208 7.143372 BFGS: 230 14:21:31 -223.366970 7.405619 BFGS: 231 14:21:31 -225.522788 7.566612 BFGS: 232 14:21:31 -227.639614 7.641255 BFGS: 233 14:21:32 -229.728562 7.639157 BFGS: 234 14:21:32 -231.808232 7.567455 BFGS: 235 14:21:32 -234.106058 7.426763 BFGS: 236 14:21:32 -236.389367 7.183978 BFGS: 237 14:21:32 -238.494235 6.837822 BFGS: 238 14:21:32 -240.570449 6.550955 BFGS: 239 14:21:32 -242.679655 7.153873 BFGS: 240 14:21:32 -244.835121 7.767202 BFGS: 241 14:21:32 -247.042200 8.354126 BFGS: 242 14:21:32 -249.083869 8.810794 BFGS: 243 14:21:32 -250.795541 9.088675 BFGS: 244 14:21:32 -252.262162 9.226288 BFGS: 245 14:21:32 -253.545315 9.261273 BFGS: 246 14:21:32 -254.691680 9.224128 BFGS: 247 14:21:32 -255.736082 9.149403 BFGS: 248 14:21:32 -256.709144 9.029352 BFGS: 249 14:21:33 -257.635270 8.884981 BFGS: 250 14:21:33 -258.531610 8.722585 BFGS: 251 14:21:33 -259.412750 8.545305 BFGS: 252 14:21:33 -260.289567 8.356534 BFGS: 253 14:21:33 -261.168423 8.151532 BFGS: 254 14:21:33 -262.052899 7.932054 BFGS: 255 14:21:33 -262.944257 7.697869 BFGS: 256 14:21:33 -263.843303 7.449146 BFGS: 257 14:21:33 -264.750713 7.186230 BFGS: 258 14:21:33 -265.666706 6.909566 BFGS: 259 14:21:33 -266.589630 6.620549 BFGS: 260 14:21:33 -267.518041 6.320185 BFGS: 261 14:21:33 -268.449484 6.434707 BFGS: 262 14:21:33 -269.380252 6.563745 BFGS: 263 14:21:34 -270.308347 6.672138 BFGS: 264 14:21:34 -271.231077 6.758900 BFGS: 265 14:21:34 -272.147804 6.838879 BFGS: 266 14:21:34 -273.054618 6.884983 BFGS: 267 14:21:34 -273.956712 6.912926 BFGS: 268 14:21:34 -274.854221 6.923816 BFGS: 269 14:21:34 -275.749471 6.918149 BFGS: 270 14:21:34 -276.642837 6.895889 BFGS: 271 14:21:34 -277.535941 6.856522 BFGS: 272 14:21:34 -278.429100 6.799300 BFGS: 273 14:21:34 -279.322603 6.724651 BFGS: 274 14:21:34 -280.215348 6.628782 BFGS: 275 14:21:34 -281.104747 6.511826 BFGS: 276 14:21:34 -281.991045 6.372054 BFGS: 277 14:21:35 -282.872272 6.207579 BFGS: 278 14:21:35 -283.743871 6.141474 BFGS: 279 14:21:35 -284.604339 6.259227 BFGS: 280 14:21:35 -285.447538 6.362376 BFGS: 281 14:21:35 -286.272068 6.425057 BFGS: 282 14:21:35 -287.073055 6.462143 BFGS: 283 14:21:35 -287.849352 6.474450 BFGS: 284 14:21:35 -288.595304 6.462740 BFGS: 285 14:21:35 -289.314639 6.427003 BFGS: 286 14:21:35 -289.999699 6.368216 BFGS: 287 14:21:35 -290.658421 6.288073 BFGS: 288 14:21:35 -291.279042 6.185353 BFGS: 289 14:21:35 -291.877798 6.060562 BFGS: 290 14:21:35 -292.436406 5.921408 BFGS: 291 14:21:36 -292.978684 5.765007 BFGS: 292 14:21:36 -293.482218 5.600450 BFGS: 293 14:21:36 -293.971320 5.423140 BFGS: 294 14:21:36 -294.428799 5.245028 BFGS: 295 14:21:36 -294.872734 5.072018 BFGS: 296 14:21:36 -295.293631 4.890845 BFGS: 297 14:21:36 -295.701249 4.710454 BFGS: 298 14:21:36 -296.092383 4.535118 BFGS: 299 14:21:36 -296.472148 4.366063 BFGS: 300 14:21:36 -296.840209 4.251371 BFGS: 301 14:21:36 -297.199175 4.181948 BFGS: 302 14:21:37 -297.549512 4.101972 BFGS: 303 14:21:37 -297.892772 4.026029 BFGS: 304 14:21:37 -298.229596 3.945576 BFGS: 305 14:21:37 -298.560902 3.866019 BFGS: 306 14:21:37 -298.887270 3.874175 BFGS: 307 14:21:37 -299.209523 3.910109 BFGS: 308 14:21:37 -299.527196 3.943492 BFGS: 309 14:21:37 -299.841140 3.974232 BFGS: 310 14:21:37 -300.151461 4.002429 BFGS: 311 14:21:37 -300.458804 4.028834 BFGS: 312 14:21:37 -300.763375 4.053234 BFGS: 313 14:21:37 -301.065847 4.083368 BFGS: 314 14:21:37 -301.365312 4.104195 BFGS: 315 14:21:37 -301.662997 4.123464 BFGS: 316 14:21:37 -301.959295 4.141058 BFGS: 317 14:21:38 -302.253904 4.157027 BFGS: 318 14:21:38 -302.547615 4.171289 BFGS: 319 14:21:38 -302.840631 4.183775 BFGS: 320 14:21:38 -303.133358 4.194400 BFGS: 321 14:21:38 -303.425715 4.203079 BFGS: 322 14:21:38 -303.718126 4.209725 BFGS: 323 14:21:38 -304.011089 4.214183 BFGS: 324 14:21:38 -304.304897 4.216443 BFGS: 325 14:21:38 -304.599897 4.216414 BFGS: 326 14:21:38 -304.896334 4.263562 BFGS: 327 14:21:38 -305.194418 4.317417 BFGS: 328 14:21:38 -305.494349 4.369563 BFGS: 329 14:21:38 -305.796252 4.419598 BFGS: 330 14:21:38 -306.100250 4.467042 BFGS: 331 14:21:39 -306.406504 4.511353 BFGS: 332 14:21:39 -306.715066 4.552063 BFGS: 333 14:21:39 -307.026044 4.589027 BFGS: 334 14:21:39 -307.339390 4.620854 BFGS: 335 14:21:39 -307.654627 4.647795 BFGS: 336 14:21:39 -307.972545 4.669883 BFGS: 337 14:21:39 -308.291132 4.685025 BFGS: 338 14:21:39 -308.610567 4.694706 BFGS: 339 14:21:39 -308.930471 4.698935 BFGS: 340 14:21:39 -309.251319 4.696628 BFGS: 341 14:21:39 -309.572732 4.688059 BFGS: 342 14:21:39 -309.885708 4.700991 BFGS: 343 14:21:39 -310.188248 4.740272 BFGS: 344 14:21:39 -310.505390 4.740061 BFGS: 345 14:21:40 -310.820953 4.747411 BFGS: 346 14:21:40 -311.139755 4.752194 BFGS: 347 14:21:40 -311.463240 4.737034 BFGS: 348 14:21:40 -311.789023 4.706093 BFGS: 349 14:21:40 -312.113272 4.662739 BFGS: 350 14:21:40 -312.432364 4.616379 BFGS: 351 14:21:40 -312.744788 4.788223 BFGS: 352 14:21:40 -313.050548 5.070825 BFGS: 353 14:21:40 -313.350526 5.361681 BFGS: 354 14:21:40 -313.645627 5.658105 BFGS: 355 14:21:40 -313.937133 5.958258 BFGS: 356 14:21:40 -314.226168 6.260752 BFGS: 357 14:21:40 -314.513706 6.564523 BFGS: 358 14:21:41 -314.800727 6.868837 BFGS: 359 14:21:41 -315.088219 7.173620 BFGS: 360 14:21:41 -315.376503 7.478206 BFGS: 361 14:21:41 -315.666061 7.782855 BFGS: 362 14:21:41 -315.957127 8.088268 BFGS: 363 14:21:41 -316.249770 8.395104 BFGS: 364 14:21:41 -316.543709 8.703104 BFGS: 365 14:21:41 -316.838452 9.010019 BFGS: 366 14:21:41 -317.133354 9.309506 BFGS: 367 14:21:41 -317.428659 9.598415 BFGS: 368 14:21:41 -317.724745 9.877027 BFGS: 369 14:21:41 -318.022001 10.147511 BFGS: 370 14:21:42 -318.321120 10.412226 BFGS: 371 14:21:42 -318.622429 10.675092 BFGS: 372 14:21:42 -318.926092 10.937514 BFGS: 373 14:21:42 -319.231483 11.199281 BFGS: 374 14:21:42 -319.536852 11.447490 BFGS: 375 14:21:42 -319.843350 11.686731 BFGS: 376 14:21:42 -320.153436 11.926214 BFGS: 377 14:21:42 -320.467085 12.166636 BFGS: 378 14:21:42 -320.785426 12.406039 BFGS: 379 14:21:42 -321.106083 12.639023 BFGS: 380 14:21:42 -321.418324 12.850102 BFGS: 381 14:21:42 -321.746372 13.039711 BFGS: 382 14:21:42 -322.130582 13.196753 BFGS: 383 14:21:43 -322.541024 13.280971 BFGS: 384 14:21:43 -322.963857 13.293600 BFGS: 385 14:21:43 -323.392372 13.249291 BFGS: 386 14:21:43 -323.837114 13.157666 BFGS: 387 14:21:43 -324.339367 13.027703 BFGS: 388 14:21:43 -324.962882 12.886476 BFGS: 389 14:21:43 -325.744643 12.768930 BFGS: 390 14:21:43 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-517.295241 0.732201 BFGS: 8750 14:37:05 -517.295294 0.731247 BFGS: 8751 14:37:05 -517.295347 0.731675 BFGS: 8752 14:37:05 -517.295399 0.732572 BFGS: 8753 14:37:05 -517.295451 0.733462 BFGS: 8754 14:37:05 -517.295504 0.734360 BFGS: 8755 14:37:05 -517.295556 0.735266 BFGS: 8756 14:37:05 -517.295609 0.736173 BFGS: 8757 14:37:05 -517.295660 0.737074 BFGS: 8758 14:37:05 -517.295710 0.737967 BFGS: 8759 14:37:05 -517.295760 0.738853 BFGS: 8760 14:37:05 -517.295810 0.739738 BFGS: 8761 14:37:05 -517.295860 0.740626 BFGS: 8762 14:37:06 -517.295910 0.741517 BFGS: 8763 14:37:06 -517.295960 0.742399 BFGS: 8764 14:37:06 -517.296010 0.743283 BFGS: 8765 14:37:06 -517.296058 0.744153 BFGS: 8766 14:37:06 -517.296107 0.745017 BFGS: 8767 14:37:06 -517.296155 0.745881 BFGS: 8768 14:37:06 -517.296202 0.746729 BFGS: 8769 14:37:06 -517.296249 0.747573 BFGS: 8770 14:37:06 -517.296297 0.748423 BFGS: 8771 14:37:06 -517.296342 0.749218 BFGS: 8772 14:37:06 -517.296387 0.750037 BFGS: 8773 14:37:06 -517.296433 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9893 14:38:39 -517.424123 0.417958 BFGS: 9894 14:38:39 -517.424205 0.417637 BFGS: 9895 14:38:39 -517.424287 0.417317 BFGS: 9896 14:38:39 -517.424369 0.416995 BFGS: 9897 14:38:39 -517.424451 0.416676 BFGS: 9898 14:38:39 -517.424533 0.416354 BFGS: 9899 14:38:39 -517.424615 0.416033 BFGS: 9900 14:38:40 -517.424697 0.415711 BFGS: 9901 14:38:40 -517.424778 0.415389 BFGS: 9902 14:38:40 -517.424860 0.415067 BFGS: 9903 14:38:40 -517.424942 0.414745 BFGS: 9904 14:38:40 -517.425023 0.414422 BFGS: 9905 14:38:40 -517.425105 0.414099 BFGS: 9906 14:38:40 -517.425186 0.413778 BFGS: 9907 14:38:40 -517.425267 0.413457 BFGS: 9908 14:38:40 -517.425349 0.413136 BFGS: 9909 14:38:40 -517.425430 0.412815 BFGS: 9910 14:38:40 -517.425511 0.412494 BFGS: 9911 14:38:40 -517.425592 0.412173 BFGS: 9912 14:38:41 -517.425673 0.411853 BFGS: 9913 14:38:41 -517.425754 0.411531 BFGS: 9914 14:38:41 -517.425835 0.411210 BFGS: 9915 14:38:41 -517.425916 0.410889 BFGS: 9916 14:38:41 -517.425997 0.410571 BFGS: 9917 14:38:41 -517.426077 0.410251 BFGS: 9918 14:38:41 -517.426158 0.409930 BFGS: 9919 14:38:42 -517.426239 0.409609 BFGS: 9920 14:38:42 -517.426319 0.409286 BFGS: 9921 14:38:42 -517.426400 0.408964 BFGS: 9922 14:38:42 -517.426480 0.408643 BFGS: 9923 14:38:42 -517.426560 0.408324 BFGS: 9924 14:38:42 -517.426641 0.408004 BFGS: 9925 14:38:42 -517.426721 0.407684 BFGS: 9926 14:38:42 -517.426801 0.407365 BFGS: 9927 14:38:42 -517.426881 0.407044 BFGS: 9928 14:38:42 -517.426961 0.406725 BFGS: 9929 14:38:43 -517.427041 0.406404 BFGS: 9930 14:38:43 -517.427121 0.406083 BFGS: 9931 14:38:43 -517.427201 0.405762 BFGS: 9932 14:38:43 -517.427281 0.405442 BFGS: 9933 14:38:43 -517.427361 0.405121 BFGS: 9934 14:38:43 -517.427440 0.404800 BFGS: 9935 14:38:43 -517.427520 0.404480 BFGS: 9936 14:38:43 -517.427599 0.404157 BFGS: 9937 14:38:43 -517.427679 0.403834 BFGS: 9938 14:38:43 -517.427758 0.403513 BFGS: 9939 14:38:44 -517.427838 0.403191 BFGS: 9940 14:38:44 -517.427917 0.402869 BFGS: 9941 14:38:44 -517.427996 0.402548 BFGS: 9942 14:38:44 -517.428076 0.402227 BFGS: 9943 14:38:44 -517.428155 0.401906 BFGS: 9944 14:38:44 -517.428234 0.401585 BFGS: 9945 14:38:44 -517.428313 0.401264 BFGS: 9946 14:38:44 -517.428392 0.400942 BFGS: 9947 14:38:45 -517.428471 0.400621 BFGS: 9948 14:38:45 -517.428550 0.400299 BFGS: 9949 14:38:45 -517.428628 0.399978 BFGS: 9950 14:38:45 -517.428707 0.399659 BFGS: 9951 14:38:45 -517.428786 0.399338 BFGS: 9952 14:38:46 -517.428864 0.399019 BFGS: 9953 14:38:46 -517.428943 0.398698 BFGS: 9954 14:38:46 -517.429021 0.398377 BFGS: 9955 14:38:46 -517.429100 0.398055 BFGS: 9956 14:38:46 -517.429178 0.397733 BFGS: 9957 14:38:46 -517.429256 0.397411 BFGS: 9958 14:38:46 -517.429335 0.397090 BFGS: 9959 14:38:46 -517.429413 0.396767 BFGS: 9960 14:38:46 -517.429491 0.396445 BFGS: 9961 14:38:46 -517.429569 0.396123 BFGS: 9962 14:38:46 -517.429647 0.395802 BFGS: 9963 14:38:46 -517.429725 0.395482 BFGS: 9964 14:38:46 -517.429803 0.395163 BFGS: 9965 14:38:46 -517.429881 0.394844 BFGS: 9966 14:38:46 -517.429958 0.394524 BFGS: 9967 14:38:46 -517.430036 0.394206 BFGS: 9968 14:38:46 -517.430114 0.393889 BFGS: 9969 14:38:46 -517.430191 0.393570 BFGS: 9970 14:38:46 -517.430269 0.393252 BFGS: 9971 14:38:46 -517.430346 0.392932 BFGS: 9972 14:38:47 -517.430423 0.392614 BFGS: 9973 14:38:47 -517.430501 0.392295 BFGS: 9974 14:38:47 -517.430578 0.391976 BFGS: 9975 14:38:47 -517.430655 0.391655 BFGS: 9976 14:38:47 -517.430732 0.391336 BFGS: 9977 14:38:47 -517.430809 0.391018 BFGS: 9978 14:38:47 -517.430886 0.390699 BFGS: 9979 14:38:47 -517.430963 0.390380 BFGS: 9980 14:38:47 -517.431040 0.390061 BFGS: 9981 14:38:47 -517.431117 0.389742 BFGS: 9982 14:38:47 -517.431194 0.389425 BFGS: 9983 14:38:47 -517.431271 0.389106 BFGS: 9984 14:38:47 -517.431347 0.388787 BFGS: 9985 14:38:47 -517.431424 0.388469 BFGS: 9986 14:38:47 -517.431500 0.388151 BFGS: 9987 14:38:47 -517.431577 0.387832 BFGS: 9988 14:38:47 -517.431653 0.387514 BFGS: 9989 14:38:47 -517.431730 0.387195 BFGS: 9990 14:38:47 -517.431806 0.386877 BFGS: 9991 14:38:47 -517.431882 0.386557 BFGS: 9992 14:38:47 -517.431958 0.386237 BFGS: 9993 14:38:48 -517.432034 0.385917 BFGS: 9994 14:38:48 -517.432110 0.385595 BFGS: 9995 14:38:48 -517.432186 0.385276 BFGS: 9996 14:38:48 -517.432262 0.384955 BFGS: 9997 14:38:48 -517.432338 0.384635 BFGS: 9998 14:38:48 -517.432414 0.384315 BFGS: 9999 14:38:48 -517.432490 0.383995 BFGS: 10000 14:38:48 -517.432565 0.383674 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.7785306524299747 eV/Angstrom Maximum stress component: 0.00904418512043245 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 6.82037940e-26 4.43209846e-01] [1.40487564e-22 0.00000000e+00 7.90296178e-01] [0.00000000e+00 0.00000000e+00 9.08180256e-01] [4.52735842e-22 0.00000000e+00 6.67277586e-01] [1.74630913e-22 0.00000000e+00 5.54555856e-01] [1.87298756e-22 0.00000000e+00 3.27839116e-01] [1.64581352e-22 0.00000000e+00 2.10611593e-01] [0.00000000e+00 5.17429447e-23 2.54623362e-02] [3.33333333e-01 6.66666667e-01 1.27305924e-01] [3.33333333e-01 6.66666667e-01 9.68988813e-03] [3.33333333e-01 6.66666667e-01 8.92542324e-01] [3.33333333e-01 6.66666667e-01 7.74159722e-01] [3.33333333e-01 6.66666667e-01 6.35370574e-01] [3.33333333e-01 6.66666667e-01 2.41753753e-01] [3.33333333e-01 6.66666667e-01 4.79062146e-01] [3.33333333e-01 6.66666667e-01 3.57786128e-01] [6.66666667e-01 3.33333333e-01 3.44406372e-01] [6.66666667e-01 3.33333333e-01 1.08509714e-01] [6.66666667e-01 3.33333333e-01 2.26001111e-01] [6.66666667e-01 3.33333333e-01 7.61881769e-01] [6.66666667e-01 3.33333333e-01 5.19452222e-01] [6.66666667e-01 3.33333333e-01 6.48042126e-01] [6.66666667e-01 3.33333333e-01 9.93645962e-01] [6.66666667e-01 3.33333333e-01 8.77205587e-01] [0.00000000e+00 5.72911869e-27 6.11063185e-01] [0.00000000e+00 0.00000000e+00 4.98936412e-01] [1.15931907e-27 0.00000000e+00 3.85087758e-01] [0.00000000e+00 0.00000000e+00 2.67555872e-01] [0.00000000e+00 0.00000000e+00 8.88204795e-02] [0.00000000e+00 1.63689105e-27 7.31838879e-01] [0.00000000e+00 2.59174417e-27 9.68328062e-01] [0.00000000e+00 3.95582005e-27 8.51170071e-01] [3.33333333e-01 6.66666667e-01 9.51206769e-01] [3.33333333e-01 6.66666667e-01 8.33513046e-01] [3.33333333e-01 6.66666667e-01 6.83130213e-02] [3.33333333e-01 6.66666667e-01 6.93327567e-01] [3.33333333e-01 6.66666667e-01 1.85284468e-01] [3.33333333e-01 6.66666667e-01 3.01233977e-01] [3.33333333e-01 6.66666667e-01 5.38543557e-01] [3.33333333e-01 6.66666667e-01 4.17365887e-01] [6.66666667e-01 3.33333333e-01 4.59521973e-01] [6.66666667e-01 3.33333333e-01 2.85175132e-01] [6.66666667e-01 3.33333333e-01 5.84131052e-01] [6.66666667e-01 3.33333333e-01 1.65937115e-01] [6.66666667e-01 3.33333333e-01 7.05286995e-01] [6.66666667e-01 3.33333333e-01 5.01205945e-02] [6.66666667e-01 3.33333333e-01 8.17963660e-01] [6.66666667e-01 3.33333333e-01 9.33962598e-01]] cellpar = Cell([[3.4190167898674613, -2.262245103936816e-19, 3.0884802464405905e-16], [-1.7095083949337306, 2.9609553959916255, 2.3651970179865295e-14], [5.181393553733942e-15, 5.426973724541006e-13, 36.69724385260234]]) forces = [[ 6.18784351e-18 6.48112593e-16 4.38254303e-02] [ 2.35041051e-18 2.46181185e-16 1.66467933e-02] [-6.80591676e-18 -7.12849372e-16 -4.82029370e-02] [ 3.61180488e-18 3.78299196e-16 2.55806248e-02] [-8.49257857e-17 -8.89509748e-15 -6.01487271e-01] [-4.85760530e-17 -5.08783902e-15 -3.44040120e-01] [-1.01672373e-16 -1.06491293e-14 -7.20095055e-01] [ 2.73732593e-17 2.86706573e-15 1.93871236e-01] [-7.36384801e-18 -7.71286899e-16 -5.21544876e-02] [-3.86804074e-17 -4.05137252e-15 -2.73954164e-01] [-3.15940240e-17 -3.30914717e-15 -2.23764821e-01] [ 1.83832920e-18 1.92545966e-16 1.30199751e-02] [ 3.29060965e-17 3.44657319e-15 2.33057581e-01] [ 1.08325139e-16 1.13459377e-14 7.67213302e-01] [ 1.35942767e-17 1.42385985e-15 9.62815275e-02] [ 5.89708509e-17 6.17658656e-15 4.17661324e-01] [-7.52249126e-17 -7.87903138e-15 -5.32780792e-01] [ 9.89063483e-18 1.03594168e-15 7.00504670e-02] [ 2.41919890e-17 2.53386058e-15 1.71339874e-01] [ 3.49133103e-17 3.65680807e-15 2.47273682e-01] [ 2.88405211e-21 3.02074622e-19 2.04263124e-05] [-3.98614548e-17 -4.17507502e-15 -2.82318938e-01] [-9.71053277e-18 -1.01707785e-15 -6.87748933e-02] [ 2.01764397e-17 2.11327333e-15 1.42899728e-01] [-2.26840028e-18 -2.37591462e-16 -1.60659555e-02] [-2.50230212e-18 -2.62090260e-16 -1.77225663e-02] [ 1.72445587e-17 1.80618912e-15 1.22134667e-01] [ 1.47730416e-17 1.54732328e-15 1.04630136e-01] [-8.54982034e-17 -8.95505231e-15 -6.05541422e-01] [ 5.43478075e-18 5.69237060e-16 3.84918598e-02] [ 1.92195183e-17 2.01304571e-15 1.36122327e-01] [-2.55217862e-17 -2.67314308e-15 -1.80758169e-01] [-4.05937559e-17 -4.25177598e-15 -2.87505464e-01] [-1.89305617e-17 -1.98278050e-15 -1.34075791e-01] [ 2.18582699e-17 2.28942764e-15 1.54811298e-01] [-2.16700286e-19 -2.26971131e-17 -1.53478078e-03] [ 5.95578523e-17 6.23806889e-15 4.21818765e-01] [ 3.74913095e-17 3.92682682e-15 2.65532373e-01] [ 1.09923070e-16 1.15133044e-14 7.78530652e-01] [-2.93578161e-18 -3.07492753e-16 -2.07926869e-02] [ 4.59324547e-18 4.81094945e-16 3.25316823e-02] [-1.95062124e-17 -2.04307395e-15 -1.38152839e-01] [-2.74457117e-17 -2.87465437e-15 -1.94384380e-01] [ 1.23987952e-17 1.29864553e-15 8.78145247e-02] [-2.87541309e-17 -3.01169774e-15 -2.03651265e-01] [ 2.44318957e-17 2.55898832e-15 1.73039015e-01] [ 1.86223648e-17 1.95050006e-15 1.31892985e-01] [ 8.70688383e-18 9.11956007e-16 6.16665451e-02]] stress = [ 9.04418512e-03 9.04418512e-03 -8.53853930e-03 -4.40161632e-17 -3.70225916e-17 2.19490156e-19] energy per atom = -10.779845113949662 =============================================== ==== 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. 0.40627241] [0. 0. 0.82289784] [0. 0. 0.69791615] [0. 0. 0.90624866] [0. 0. 0.53124798] [0. 0. 0.28125017] [0. 0. 0.15624736] [0. 0. 0.0312703 ] [0.33333333 0.66666667 0.0729134 ] [0.33333333 0.66666667 0.98955892] [0.33333333 0.66666667 0.86460376] [0.33333333 0.66666667 0.73957974] [0.33333333 0.66666667 0.19791571] [0.33333333 0.66666667 0.61460014] [0.33333333 0.66666667 0.32291818] [0.33333333 0.66666667 0.48957905] [0.66666667 0.33333333 0.78125037] [0.66666667 0.33333333 0.3645604 ] [0.66666667 0.33333333 0.11457773] [0.66666667 0.33333333 0.65624607] [0.66666667 0.33333333 0.94791742] [0.66666667 0.33333333 0.4479153 ] [0.66666667 0.33333333 0.23957991] [0.66666667 0.33333333 0.57289407] [0. 0. 0.66667599] [0. 0. 0.49999955] [0. 0. 0.37500021] [0. 0. 0.24999936] [0. 0. 0.1250016 ] [0. 0. 0.79167056] [0. 0. 0. ] [0. 0. 0.87500085] [0.33333333 0.66666667 0.95833142] [0.33333333 0.66666667 0.83333578] [0.33333333 0.66666667 0.7083353 ] [0.33333333 0.66666667 0.58333745] [0.33333333 0.66666667 0.45833361] [0.33333333 0.66666667 0.29166777] [0.33333333 0.66666667 0.16667009] [0.33333333 0.66666667 0.04167127] [0.66666667 0.33333333 0.6250026 ] [0.66666667 0.33333333 0.91666901] [0.66666667 0.33333333 0.74999925] [0.66666667 0.33333333 0.54166573] [0.66666667 0.33333333 0.08333503] [0.66666667 0.33333333 0.41666963] [0.66666667 0.33333333 0.33332989] [0.66666667 0.33333333 0.20833482]] spacegroup = 156 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 74.4795]] ========================================= Step Time Energy fmax BFGS: 0 14:38:57 -139.411723 3.226807 BFGS: 1 14:38:57 -139.853760 3.216078 BFGS: 2 14:38:57 -140.331601 3.204020 BFGS: 3 14:38:57 -140.807662 3.191479 BFGS: 4 14:38:57 -141.281847 3.178421 BFGS: 5 14:38:57 -141.754061 3.164817 BFGS: 6 14:38:57 -142.224207 3.150641 BFGS: 7 14:38:57 -142.692187 3.135870 BFGS: 8 14:38:57 -143.157903 3.120481 BFGS: 9 14:38:57 -143.621255 3.104455 BFGS: 10 14:38:57 -144.082141 3.087773 BFGS: 11 14:38:57 -144.540460 3.070418 BFGS: 12 14:38:57 -144.996106 3.052373 BFGS: 13 14:38:58 -145.448972 3.033622 BFGS: 14 14:38:58 -145.898951 3.014148 BFGS: 15 14:38:58 -146.347090 3.008035 BFGS: 16 14:38:58 -146.795025 2.994797 BFGS: 17 14:38:58 -147.239527 2.973200 BFGS: 18 14:38:58 -147.680722 2.952770 BFGS: 19 14:38:58 -148.118472 2.929779 BFGS: 20 14:38:58 -148.552640 2.905902 BFGS: 21 14:38:58 -148.983111 2.881146 BFGS: 22 14:38:58 -149.409765 2.855510 BFGS: 23 14:38:58 -149.832474 2.828988 BFGS: 24 14:38:58 -150.251110 2.801566 BFGS: 25 14:38:58 -150.665538 2.773232 BFGS: 26 14:38:58 -151.075622 2.743967 BFGS: 27 14:38:58 -151.481222 2.713756 BFGS: 28 14:38:59 -151.882194 2.682578 BFGS: 29 14:38:59 -152.278392 2.650416 BFGS: 30 14:38:59 -152.669668 2.617249 BFGS: 31 14:38:59 -153.055868 2.583057 BFGS: 32 14:38:59 -153.436839 2.547820 BFGS: 33 14:38:59 -153.812421 2.511516 BFGS: 34 14:38:59 -154.182452 2.474125 BFGS: 35 14:38:59 -154.546769 2.435623 BFGS: 36 14:38:59 -154.905202 2.395990 BFGS: 37 14:38:59 -155.257602 2.355477 BFGS: 38 14:38:59 -155.603774 2.313514 BFGS: 39 14:39:00 -155.943539 2.270351 BFGS: 40 14:39:00 -156.276714 2.225963 BFGS: 41 14:39:00 -156.603114 2.180326 BFGS: 42 14:39:00 -156.922551 2.133416 BFGS: 43 14:39:00 -157.234831 2.085208 BFGS: 44 14:39:00 -157.539758 2.035676 BFGS: 45 14:39:00 -157.837132 1.984795 BFGS: 46 14:39:00 -158.126748 1.932537 BFGS: 47 14:39:00 -158.408399 1.878878 BFGS: 48 14:39:00 -158.681873 1.823789 BFGS: 49 14:39:00 -158.946974 1.767716 BFGS: 50 14:39:00 -159.203583 1.710204 BFGS: 51 14:39:00 -159.451391 1.650850 BFGS: 52 14:39:01 -159.690122 1.589830 BFGS: 53 14:39:01 -159.919552 1.527206 BFGS: 54 14:39:01 -160.139448 1.462974 BFGS: 55 14:39:01 -160.349569 1.397113 BFGS: 56 14:39:01 -160.549672 1.329595 BFGS: 57 14:39:01 -160.739507 1.260391 BFGS: 58 14:39:01 -160.918821 1.189472 BFGS: 59 14:39:01 -161.087356 1.116808 BFGS: 60 14:39:01 -161.244852 1.042371 BFGS: 61 14:39:01 -161.391043 0.966131 BFGS: 62 14:39:01 -161.525660 0.888062 BFGS: 63 14:39:01 -161.648432 0.808135 BFGS: 64 14:39:01 -161.759131 0.726704 BFGS: 65 14:39:01 -161.857494 0.643168 BFGS: 66 14:39:01 -161.943180 0.557576 BFGS: 67 14:39:01 -162.015908 0.470000 BFGS: 68 14:39:01 -162.075397 0.380486 BFGS: 69 14:39:01 -162.121375 0.289049 BFGS: 70 14:39:02 -162.153578 0.195740 BFGS: 71 14:39:02 -162.171774 0.100714 BFGS: 72 14:39:02 -162.176148 0.023784 BFGS: 73 14:39:02 -162.176169 0.025404 BFGS: 74 14:39:02 -162.176365 0.036457 BFGS: 75 14:39:02 -162.176703 0.050310 BFGS: 76 14:39:02 -162.177561 0.077214 BFGS: 77 14:39:02 -162.179180 0.115128 BFGS: 78 14:39:02 -162.180994 0.148501 BFGS: 79 14:39:02 -162.184189 0.179950 BFGS: 80 14:39:02 -162.189539 0.207291 BFGS: 81 14:39:02 -162.197298 0.235252 BFGS: 82 14:39:02 -162.207682 0.263067 BFGS: 83 14:39:02 -162.220751 0.291825 BFGS: 84 14:39:02 -162.236504 0.320555 BFGS: 85 14:39:02 -162.254906 0.350010 BFGS: 86 14:39:02 -162.275914 0.380118 BFGS: 87 14:39:02 -162.299479 0.410620 BFGS: 88 14:39:03 -162.325516 0.440360 BFGS: 89 14:39:03 -162.354012 0.471417 BFGS: 90 14:39:03 -162.384902 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-398.687152 16.656015 BFGS: 464 14:39:24 -399.307345 16.847921 BFGS: 465 14:39:24 -399.936560 17.078620 BFGS: 466 14:39:24 -400.572352 17.214338 BFGS: 467 14:39:24 -401.223552 17.342711 BFGS: 468 14:39:24 -401.885151 17.418229 BFGS: 469 14:39:24 -402.564020 17.465175 BFGS: 470 14:39:24 -403.250730 17.490458 BFGS: 471 14:39:24 -403.952753 17.472742 BFGS: 472 14:39:25 -404.660109 17.454095 BFGS: 473 14:39:25 -405.382607 17.399138 BFGS: 474 14:39:25 -406.113656 17.344751 BFGS: 475 14:39:25 -406.856146 17.272341 BFGS: 476 14:39:25 -407.584911 17.202313 BFGS: 477 14:39:25 -408.303369 17.119075 BFGS: 478 14:39:25 -409.018154 17.026670 BFGS: 479 14:39:25 -409.730140 16.929136 BFGS: 480 14:39:25 -410.444735 16.813237 BFGS: 481 14:39:25 -411.163655 16.685121 BFGS: 482 14:39:25 -411.892568 16.529024 BFGS: 483 14:39:25 -412.623846 16.353333 BFGS: 484 14:39:25 -413.352764 16.154095 BFGS: 485 14:39:26 -414.079130 15.938981 BFGS: 486 14:39:26 -414.808513 15.703803 BFGS: 487 14:39:26 -415.543247 15.446235 BFGS: 488 14:39:26 -416.284896 15.171691 BFGS: 489 14:39:26 -417.037740 14.875381 BFGS: 490 14:39:26 -417.805352 14.551309 BFGS: 491 14:39:26 -418.592737 14.193135 BFGS: 492 14:39:26 -419.406775 14.178389 BFGS: 493 14:39:26 -420.259041 14.502030 BFGS: 494 14:39:26 -421.162209 14.766071 BFGS: 495 14:39:26 -422.140291 14.968859 BFGS: 496 14:39:27 -423.121149 15.075624 BFGS: 497 14:39:27 -424.084432 15.092371 BFGS: 498 14:39:27 -425.029990 15.018764 BFGS: 499 14:39:27 -425.963255 14.879233 BFGS: 500 14:39:27 -426.887322 14.679389 BFGS: 501 14:39:27 -427.802794 14.442501 BFGS: 502 14:39:27 -428.709605 14.170968 BFGS: 503 14:39:27 -429.608188 13.869911 BFGS: 504 14:39:27 -430.498014 13.556207 BFGS: 505 14:39:27 -431.379480 13.196428 BFGS: 506 14:39:27 -432.255058 12.843251 BFGS: 507 14:39:27 -433.129873 12.407816 BFGS: 508 14:39:28 -434.010013 12.010922 BFGS: 509 14:39:28 -434.908646 11.418462 BFGS: 510 14:39:28 -435.841804 10.912083 BFGS: 511 14:39:28 -436.844601 9.996951 BFGS: 512 14:39:28 -437.666439 9.405205 BFGS: 513 14:39:28 -438.590463 8.288206 BFGS: 514 14:39:28 -439.332398 7.595225 BFGS: 515 14:39:28 -440.246528 6.402295 BFGS: 516 14:39:28 -441.045480 5.526606 BFGS: 517 14:39:28 -441.904721 4.399595 BFGS: 518 14:39:28 -442.650814 3.828290 BFGS: 519 14:39:28 -443.285943 3.713915 BFGS: 520 14:39:28 -443.864913 3.619177 BFGS: 521 14:39:28 -444.395641 3.520622 BFGS: 522 14:39:29 -444.908083 3.448110 BFGS: 523 14:39:29 -445.403276 3.383864 BFGS: 524 14:39:29 -445.890748 3.346271 BFGS: 525 14:39:29 -446.365816 3.319631 BFGS: 526 14:39:29 -446.830028 3.311507 BFGS: 527 14:39:29 -447.260839 3.315212 BFGS: 528 14:39:29 -447.645981 3.329316 BFGS: 529 14:39:29 -448.001383 3.351139 BFGS: 530 14:39:29 -448.334439 3.377543 BFGS: 531 14:39:29 -448.650395 3.409664 BFGS: 532 14:39:29 -448.955231 3.444288 BFGS: 533 14:39:29 -449.250756 3.482052 BFGS: 534 14:39:30 -449.540362 3.523539 BFGS: 535 14:39:30 -449.823950 3.565573 BFGS: 536 14:39:30 -450.106701 3.610669 BFGS: 537 14:39:30 -450.386863 3.655767 BFGS: 538 14:39:30 -450.670102 3.718498 BFGS: 539 14:39:30 -450.953492 3.779442 BFGS: 540 14:39:30 -451.242221 3.834007 BFGS: 541 14:39:30 -451.534802 3.884484 BFGS: 542 14:39:30 -451.835285 3.930012 BFGS: 543 14:39:30 -452.142764 3.969659 BFGS: 544 14:39:30 -452.462339 4.001710 BFGS: 545 14:39:30 -452.788859 4.029856 BFGS: 546 14:39:30 -453.130113 4.046616 BFGS: 547 14:39:31 -453.478513 4.056024 BFGS: 548 14:39:31 -453.843609 4.048927 BFGS: 549 14:39:31 -454.204487 4.027418 BFGS: 550 14:39:31 -454.566487 4.001973 BFGS: 551 14:39:31 -454.930852 3.964151 BFGS: 552 14:39:31 -455.304834 3.915665 BFGS: 553 14:39:31 -455.688095 3.837022 BFGS: 554 14:39:31 -456.090415 3.846783 BFGS: 555 14:39:31 -456.485131 3.983287 BFGS: 556 14:39:31 -456.846313 4.120188 BFGS: 557 14:39:31 -457.194079 4.184167 BFGS: 558 14:39:31 -457.521779 4.256799 BFGS: 559 14:39:31 -457.841768 4.286457 BFGS: 560 14:39:31 -458.153001 4.492708 BFGS: 561 14:39:31 -458.462242 4.890925 BFGS: 562 14:39:31 -458.769201 5.247374 BFGS: 563 14:39:31 -459.077748 5.558618 BFGS: 564 14:39:32 -459.387587 5.814652 BFGS: 565 14:39:32 -459.701499 6.012766 BFGS: 566 14:39:32 -460.019848 6.152151 BFGS: 567 14:39:32 -460.343667 6.221950 BFGS: 568 14:39:32 -460.674370 6.225651 BFGS: 569 14:39:32 -461.012926 6.163302 BFGS: 570 14:39:32 -461.360487 6.035738 BFGS: 571 14:39:32 -461.718792 5.845297 BFGS: 572 14:39:32 -462.089806 5.594368 BFGS: 573 14:39:32 -462.476198 5.286611 BFGS: 574 14:39:32 -462.875328 4.931526 BFGS: 575 14:39:32 -463.260418 4.568001 BFGS: 576 14:39:33 -463.611654 4.236466 BFGS: 577 14:39:33 -463.937770 4.007355 BFGS: 578 14:39:33 -464.248397 3.948863 BFGS: 579 14:39:33 -464.550329 3.858700 BFGS: 580 14:39:33 -464.850652 3.738673 BFGS: 581 14:39:33 -465.153426 3.594463 BFGS: 582 14:39:33 -465.461486 3.599318 BFGS: 583 14:39:33 -465.775470 3.580177 BFGS: 584 14:39:33 -466.093788 3.478649 BFGS: 585 14:39:33 -466.414957 3.282983 BFGS: 586 14:39:33 -466.729335 3.291193 BFGS: 587 14:39:34 -467.023860 3.388585 BFGS: 588 14:39:34 -467.307358 3.458856 BFGS: 589 14:39:34 -467.609201 3.483601 BFGS: 590 14:39:34 -467.957054 3.405500 BFGS: 591 14:39:34 -468.361321 3.164585 BFGS: 592 14:39:34 -468.729997 2.718216 BFGS: 593 14:39:34 -469.032964 2.752192 BFGS: 594 14:39:34 -469.297322 2.753974 BFGS: 595 14:39:34 -469.482403 2.643594 BFGS: 596 14:39:34 -469.617461 2.501842 BFGS: 597 14:39:34 -469.722958 2.284599 BFGS: 598 14:39:34 -469.815295 2.280497 BFGS: 599 14:39:35 -469.888022 2.277619 BFGS: 600 14:39:35 -469.968338 2.469619 BFGS: 601 14:39:35 -470.078408 2.660904 BFGS: 602 14:39:35 -470.193190 2.790259 BFGS: 603 14:39:35 -470.312233 2.880120 BFGS: 604 14:39:35 -470.435096 2.958631 BFGS: 605 14:39:35 -470.560729 3.029915 BFGS: 606 14:39:35 -470.689494 3.092899 BFGS: 607 14:39:35 -470.821433 3.267777 BFGS: 608 14:39:35 -470.957009 3.454493 BFGS: 609 14:39:35 -471.096671 3.571144 BFGS: 610 14:39:35 -471.240966 3.612081 BFGS: 611 14:39:36 -471.390796 3.576020 BFGS: 612 14:39:36 -471.548271 3.461393 BFGS: 613 14:39:36 -471.717547 3.266976 BFGS: 614 14:39:36 -471.907642 2.994478 BFGS: 615 14:39:36 -472.133883 2.685824 BFGS: 616 14:39:36 -472.416604 2.523124 BFGS: 617 14:39:36 -472.673416 2.503588 BFGS: 618 14:39:36 -472.883908 2.633872 BFGS: 619 14:39:36 -473.065142 2.837733 BFGS: 620 14:39:36 -473.222414 2.964564 BFGS: 621 14:39:36 -473.362789 3.015579 BFGS: 622 14:39:37 -473.497066 2.983559 BFGS: 623 14:39:37 -473.639765 2.857983 BFGS: 624 14:39:37 -473.788996 2.647639 BFGS: 625 14:39:37 -473.927756 2.445955 BFGS: 626 14:39:37 -474.055206 2.353699 BFGS: 627 14:39:37 -474.172681 2.544332 BFGS: 628 14:39:37 -474.281815 2.688375 BFGS: 629 14:39:37 -474.387215 2.814555 BFGS: 630 14:39:37 -474.490908 2.927121 BFGS: 631 14:39:37 -474.596035 3.030508 BFGS: 632 14:39:37 -474.703235 3.118271 BFGS: 633 14:39:38 -474.814632 3.187537 BFGS: 634 14:39:38 -474.929825 3.231669 BFGS: 635 14:39:38 -475.050582 3.250149 BFGS: 636 14:39:38 -475.173959 3.231751 BFGS: 637 14:39:38 -475.304746 3.178021 BFGS: 638 14:39:38 -475.433371 3.088196 BFGS: 639 14:39:38 -475.575241 2.944953 BFGS: 640 14:39:38 -475.695521 2.790998 BFGS: 641 14:39:38 -475.850541 2.508893 BFGS: 642 14:39:38 -475.945541 2.321644 BFGS: 643 14:39:38 -476.083324 2.269640 BFGS: 644 14:39:38 -476.194090 2.170398 BFGS: 645 14:39:38 -476.341819 2.336533 BFGS: 646 14:39:38 -476.478944 2.396457 BFGS: 647 14:39:38 -476.564049 2.481291 BFGS: 648 14:39:39 -476.631193 2.368936 BFGS: 649 14:39:39 -476.713522 2.187905 BFGS: 650 14:39:39 -476.801161 1.928806 BFGS: 651 14:39:39 -476.888866 1.694125 BFGS: 652 14:39:39 -476.968151 1.781925 BFGS: 653 14:39:39 -477.044528 1.802975 BFGS: 654 14:39:39 -477.124359 1.730804 BFGS: 655 14:39:39 -477.211211 1.542399 BFGS: 656 14:39:39 -477.289427 1.292690 BFGS: 657 14:39:39 -477.363983 0.971430 BFGS: 658 14:39:39 -477.408404 0.869371 BFGS: 659 14:39:40 -477.450001 0.732214 BFGS: 660 14:39:40 -477.477003 0.767358 BFGS: 661 14:39:40 -477.505089 0.869091 BFGS: 662 14:39:40 -477.531772 0.986564 BFGS: 663 14:39:40 -477.559992 1.071973 BFGS: 664 14:39:40 -477.590169 1.087870 BFGS: 665 14:39:40 -477.618650 0.989787 BFGS: 666 14:39:40 -477.639723 0.809208 BFGS: 667 14:39:40 -477.653485 0.615580 BFGS: 668 14:39:40 -477.662677 0.456901 BFGS: 669 14:39:40 -477.670198 0.327631 BFGS: 670 14:39:41 -477.676966 0.254033 BFGS: 671 14:39:41 -477.682209 0.279729 BFGS: 672 14:39:41 -477.686349 0.239336 BFGS: 673 14:39:41 -477.689978 0.232254 BFGS: 674 14:39:41 -477.693286 0.234599 BFGS: 675 14:39:41 -477.696299 0.249591 BFGS: 676 14:39:41 -477.699080 0.271881 BFGS: 677 14:39:41 -477.701839 0.291605 BFGS: 678 14:39:41 -477.704771 0.298010 BFGS: 679 14:39:41 -477.707516 0.280948 BFGS: 680 14:39:41 -477.709642 0.244661 BFGS: 681 14:39:41 -477.711245 0.204303 BFGS: 682 14:39:42 -477.712676 0.167440 BFGS: 683 14:39:42 -477.714030 0.170276 BFGS: 684 14:39:42 -477.715163 0.184589 BFGS: 685 14:39:42 -477.715973 0.180795 BFGS: 686 14:39:42 -477.716804 0.171816 BFGS: 687 14:39:42 -477.717694 0.171592 BFGS: 688 14:39:42 -477.718764 0.183064 BFGS: 689 14:39:42 -477.719739 0.181926 BFGS: 690 14:39:42 -477.720513 0.176129 BFGS: 691 14:39:42 -477.721097 0.151842 BFGS: 692 14:39:42 -477.721511 0.139707 BFGS: 693 14:39:42 -477.721897 0.128124 BFGS: 694 14:39:42 -477.722172 0.120776 BFGS: 695 14:39:42 -477.722497 0.110528 BFGS: 696 14:39:43 -477.722864 0.096240 BFGS: 697 14:39:43 -477.723230 0.077889 BFGS: 698 14:39:43 -477.723460 0.064793 BFGS: 699 14:39:43 -477.723572 0.072375 BFGS: 700 14:39:43 -477.723643 0.079453 BFGS: 701 14:39:43 -477.723722 0.085240 BFGS: 702 14:39:43 -477.723820 0.087379 BFGS: 703 14:39:43 -477.723933 0.083538 BFGS: 704 14:39:43 -477.724056 0.074052 BFGS: 705 14:39:43 -477.724183 0.061842 BFGS: 706 14:39:43 -477.724301 0.052087 BFGS: 707 14:39:43 -477.724392 0.048487 BFGS: 708 14:39:43 -477.724460 0.049996 BFGS: 709 14:39:44 -477.724518 0.052996 BFGS: 710 14:39:44 -477.724586 0.053927 BFGS: 711 14:39:44 -477.724658 0.051289 BFGS: 712 14:39:44 -477.724738 0.043280 BFGS: 713 14:39:44 -477.724803 0.032724 BFGS: 714 14:39:44 -477.724867 0.039201 BFGS: 715 14:39:44 -477.724935 0.038440 BFGS: 716 14:39:44 -477.725002 0.025247 BFGS: 717 14:39:44 -477.725044 0.015645 BFGS: 718 14:39:45 -477.725065 0.014815 BFGS: 719 14:39:45 -477.725074 0.011266 BFGS: 720 14:39:45 -477.725080 0.009310 BFGS: 721 14:39:45 -477.725084 0.009064 BFGS: 722 14:39:45 -477.725086 0.008527 BFGS: 723 14:39:45 -477.725087 0.007874 BFGS: 724 14:39:45 -477.725088 0.007213 BFGS: 725 14:39:45 -477.725088 0.006566 BFGS: 726 14:39:45 -477.725089 0.005994 BFGS: 727 14:39:45 -477.725089 0.005455 BFGS: 728 14:39:45 -477.725090 0.005119 BFGS: 729 14:39:45 -477.725091 0.004936 BFGS: 730 14:39:46 -477.725092 0.004798 BFGS: 731 14:39:46 -477.725093 0.004510 BFGS: 732 14:39:46 -477.725094 0.003910 BFGS: 733 14:39:46 -477.725095 0.003095 BFGS: 734 14:39:46 -477.725095 0.002945 BFGS: 735 14:39:46 -477.725095 0.002910 BFGS: 736 14:39:46 -477.725095 0.002756 BFGS: 737 14:39:46 -477.725095 0.002514 BFGS: 738 14:39:46 -477.725096 0.002220 BFGS: 739 14:39:46 -477.725096 0.001859 BFGS: 740 14:39:46 -477.725096 0.001814 BFGS: 741 14:39:46 -477.725096 0.001867 BFGS: 742 14:39:46 -477.725096 0.001732 BFGS: 743 14:39:46 -477.725096 0.001286 BFGS: 744 14:39:46 -477.725096 0.000585 BFGS: 745 14:39:46 -477.725096 0.000388 BFGS: 746 14:39:46 -477.725096 0.000278 BFGS: 747 14:39:46 -477.725096 0.000238 BFGS: 748 14:39:46 -477.725096 0.000136 BFGS: 749 14:39:47 -477.725096 0.000054 BFGS: 750 14:39:47 -477.725096 0.000028 BFGS: 751 14:39:47 -477.725096 0.000011 BFGS: 752 14:39:47 -477.725096 0.000007 BFGS: 753 14:39:47 -477.725096 0.000005 BFGS: 754 14:39:47 -477.725096 0.000003 BFGS: 755 14:39:47 -477.725096 0.000001 BFGS: 756 14:39:47 -477.725096 0.000001 BFGS: 757 14:39:47 -477.725096 0.000000 BFGS: 758 14:39:47 -477.725096 0.000000 BFGS: 759 14:39:47 -477.725096 0.000000 BFGS: 760 14:39:47 -477.725096 0.000000 BFGS: 761 14:39:47 -477.725096 0.000000 BFGS: 762 14:39:47 -477.725096 0.000000 BFGS: 763 14:39:47 -477.725096 0.000000 BFGS: 764 14:39:47 -477.725096 0.000000 BFGS: 765 14:39:48 -477.725096 0.000000 BFGS: 766 14:39:48 -477.725096 0.000000 BFGS: 767 14:39:48 -477.725096 0.000000 Minimization converged after 767 steps. Maximum force component: 1.7281133245579297e-08 eV/Angstrom Maximum stress component: 1.1916868012470976e-10 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 = [[2.51205583e-28 4.97765929e-28 4.50869259e-01] [2.14205887e-28 4.29108559e-28 8.20919359e-01] [1.17827778e-28 2.40300793e-28 7.17530368e-01] [1.75591875e-28 3.43286848e-28 9.24767041e-01] [5.05639798e-29 1.02986054e-28 5.53196138e-01] [4.00133413e-29 7.72395407e-29 3.44749554e-01] [2.78920564e-29 5.57841127e-29 2.01165770e-01] [5.23320972e-30 1.07277140e-29 3.42697048e-02] [3.33333333e-01 6.66666667e-01 1.09322797e-01] [3.33333333e-01 6.66666667e-01 7.69754962e-03] [3.33333333e-01 6.66666667e-01 9.04800124e-01] [3.33333333e-01 6.66666667e-01 7.32028618e-01] [3.33333333e-01 6.66666667e-01 2.14881270e-01] [3.33333333e-01 6.66666667e-01 6.26226160e-01] [3.33333333e-01 6.66666667e-01 3.58951160e-01] [3.33333333e-01 6.66666667e-01 5.23926998e-01] [6.66666667e-01 3.33333333e-01 7.45738749e-01] [6.66666667e-01 3.33333333e-01 3.31915451e-01] [6.66666667e-01 3.33333333e-01 1.26218814e-01] [6.66666667e-01 3.33333333e-01 6.43437632e-01] [6.66666667e-01 3.33333333e-01 1.99222571e-02] [6.66666667e-01 3.33333333e-01 4.33748568e-01] [6.66666667e-01 3.33333333e-01 2.28020919e-01] [6.66666667e-01 3.33333333e-01 5.38571190e-01] [7.25943043e-29 1.54479081e-28 6.61627367e-01] [1.73269257e-28 3.43286848e-28 5.02648222e-01] [1.67120076e-28 3.34704676e-28 3.97664929e-01] [7.57298389e-29 1.54479081e-28 2.53559462e-01] [2.81954605e-29 5.79296555e-29 9.08041793e-02] [1.87298064e-28 3.77615532e-28 7.69172202e-01] [0.00000000e+00 0.00000000e+00 9.81843032e-01] [4.46969687e-28 8.92545804e-28 8.73809442e-01] [3.33333333e-01 6.66666667e-01 9.57010381e-01] [3.33333333e-01 6.66666667e-01 8.47497357e-01] [3.33333333e-01 6.66666667e-01 6.79294960e-01] [3.33333333e-01 6.66666667e-01 5.74468598e-01] [3.33333333e-01 6.66666667e-01 4.15358678e-01] [3.33333333e-01 6.66666667e-01 3.06510186e-01] [3.33333333e-01 6.66666667e-01 1.60571131e-01] [3.33333333e-01 6.66666667e-01 5.75143076e-02] [6.66666667e-01 3.33333333e-01 5.92307502e-01] [6.66666667e-01 3.33333333e-01 9.42354747e-01] [6.66666667e-01 3.33333333e-01 6.95460580e-01] [6.66666667e-01 3.33333333e-01 4.84858879e-01] [6.66666667e-01 3.33333333e-01 7.29672148e-02] [6.66666667e-01 3.33333333e-01 3.81874178e-01] [6.66666667e-01 3.33333333e-01 2.79983972e-01] [6.66666667e-01 3.33333333e-01 1.77960858e-01]] cellpar = Cell([[3.3964295213477946, 6.953624364896741e-17, 2.5197933989535585e-16], [-1.6982147606738973, 2.9413942476506305, 2.2109826737367943e-14], [4.287041487643183e-15, 5.101227126524464e-13, 41.30138709450106]]) forces = [[ 5.57670936e-25 6.63582592e-23 5.37260562e-09] [-1.79376385e-24 -2.13443160e-22 -1.72811332e-08] [ 1.76625466e-25 2.10169792e-23 1.70161095e-09] [ 2.19961315e-25 2.61735891e-23 2.11910881e-09] [-8.55457037e-25 -1.01792359e-22 -8.24147896e-09] [-4.38608226e-25 -5.21907750e-23 -4.22555465e-09] [ 3.56390057e-25 4.24074885e-23 3.43346425e-09] [-1.19472553e-25 -1.42162522e-23 -1.15099940e-09] [-7.75187042e-25 -9.22408887e-23 -7.46815728e-09] [-2.17726375e-26 -2.59076497e-24 -2.09757739e-10] [-3.12376371e-25 -3.71702215e-23 -3.00943610e-09] [ 1.07511251e-25 1.27929555e-23 1.03576413e-09] [-4.49946279e-25 -5.35399102e-23 -4.33478554e-09] [-4.43271604e-25 -5.27456787e-23 -4.27048167e-09] [ 3.30240117e-25 3.92958606e-23 3.18153556e-09] [ 1.08182608e-24 1.28728415e-22 1.04223199e-08] [-2.97615719e-26 -3.54138253e-24 -2.86723188e-10] [-4.43308670e-25 -5.27500893e-23 -4.27083877e-09] [ 4.12564505e-25 4.90917863e-23 3.97464927e-09] [-4.51544614e-25 -5.37300990e-23 -4.35018391e-09] [-8.56829804e-26 -1.01955707e-23 -8.25470421e-10] [-6.86180194e-25 -8.16498051e-23 -6.61066470e-09] [-7.81442618e-25 -9.29852509e-23 -7.52842354e-09] [ 4.64755228e-25 5.53020535e-23 4.47745505e-09] [-6.71027503e-26 -7.98467594e-24 -6.46468357e-10] [-7.49849390e-25 -8.92259163e-23 -7.22405416e-09] [ 3.21611505e-25 3.82691266e-23 3.09840745e-09] [ 7.82297202e-25 9.30869394e-23 7.53665661e-09] [ 3.10926168e-26 3.69976592e-24 2.99546483e-10] [ 1.15520204e-24 1.37459551e-22 1.11292244e-08] [ 6.67766609e-25 7.94587398e-23 6.43326809e-09] [ 3.24407743e-25 3.86018559e-23 3.12534642e-09] [ 9.28629853e-26 1.10499322e-23 8.94642637e-10] [ 4.58423034e-25 5.45485744e-23 4.41645065e-09] [-3.86196840e-25 -4.59679526e-23 -3.72172434e-09] [-7.33311269e-26 -8.72580158e-24 -7.06472580e-10] [-6.97719785e-25 -8.30229216e-23 -6.72183719e-09] [-1.56296507e-25 -1.85980001e-23 -1.50576162e-09] [ 1.53768660e-24 1.82972072e-22 1.48140833e-08] [-8.48309921e-25 -1.00941911e-22 -8.17262360e-09] [ 2.90267997e-25 3.45395066e-23 2.79644387e-09] [ 8.93278625e-26 1.06292817e-23 8.60585240e-10] [ 1.49899251e-26 1.78367792e-24 1.44413041e-10] [ 7.38351042e-25 8.78594201e-23 7.11341667e-09] [ 2.07020249e-25 2.46268577e-23 1.99388383e-09] [ 1.75683452e-24 2.09048872e-22 1.69253558e-08] [-8.73589165e-25 -1.03949933e-22 -8.41616400e-09] [-6.35358613e-25 -7.56024546e-23 -6.12104924e-09]] stress = [ 1.19168680e-10 1.19168680e-10 2.37615926e-11 -1.71337595e-24 9.30265032e-26 4.18435058e-26] energy per atom = -9.952606176658797 =============================================== ==== 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. 0.03124596] [0. 0. 0.82294101] [0. 0. 0.69794124] [0. 0. 0.94789385] [0. 0. 0.57294066] [0. 0. 0.44794138] [0. 0. 0.32291673] [0. 0. 0.15624799] [0.66666667 0.33333333 0.90624878] [0.66666667 0.33333333 0.07291509] [0.66666667 0.33333333 0.73957835] [0.66666667 0.33333333 0.65622656] [0.66666667 0.33333333 0.19789327] [0.66666667 0.33333333 0.28124688] [0.66666667 0.33333333 0.48957808] [0.66666667 0.33333333 0.40622712] [0.33333333 0.66666667 0.5312264 ] [0.33333333 0.66666667 0.11457855] [0.33333333 0.66666667 0.8645781 ] [0.33333333 0.66666667 0.61457788] [0.33333333 0.66666667 0.9896027 ] [0.33333333 0.66666667 0.23960286] [0.33333333 0.66666667 0.36457992] [0.33333333 0.66666667 0.78122681] [0. 0. 0.54167532] [0. 0. 0.41667556] [0. 0. 0.2916749 ] [0. 0. 0.6666742 ] [0. 0. 0.12500022] [0. 0. 0. ] [0. 0. 0.79167419] [0. 0. 0.91666914] [0.66666667 0.33333333 0.37499469] [0.66666667 0.33333333 0.87499783] [0.66666667 0.33333333 0.70833525] [0.66666667 0.33333333 0.62499335] [0.66666667 0.33333333 0.45833576] [0.66666667 0.33333333 0.25000203] [0.66666667 0.33333333 0.16666592] [0.66666667 0.33333333 0.04166975] [0.33333333 0.66666667 0.58333651] [0.33333333 0.66666667 0.2083371 ] [0.33333333 0.66666667 0.4999939 ] [0.33333333 0.66666667 0.08333528] [0.33333333 0.66666667 0.74999275] [0.33333333 0.66666667 0.83333726] [0.33333333 0.66666667 0.33333383] [0.33333333 0.66666667 0.95833689]] spacegroup = 156 cell = [[3.798, 0, 0], [-1.899, 3.2891644835733, 0], [0, 0, 74.4862]] ========================================= Step Time Energy fmax BFGS: 0 14:39:56 -139.458069 3.234065 BFGS: 1 14:39:56 -139.900384 3.223164 BFGS: 2 14:39:56 -140.377469 3.210998 BFGS: 3 14:39:56 -140.852789 3.198391 BFGS: 4 14:39:56 -141.326242 3.185299 BFGS: 5 14:39:56 -141.797730 3.171687 BFGS: 6 14:39:56 -142.267151 3.157523 BFGS: 7 14:39:57 -142.734408 3.142779 BFGS: 8 14:39:57 -143.199398 3.127430 BFGS: 9 14:39:57 -143.662022 3.111454 BFGS: 10 14:39:57 -144.122178 3.094830 BFGS: 11 14:39:57 -144.579762 3.077541 BFGS: 12 14:39:57 -145.034670 3.059568 BFGS: 13 14:39:57 -145.486795 3.040894 BFGS: 14 14:39:57 -145.936029 3.021503 BFGS: 15 14:39:57 -146.383472 3.008970 BFGS: 16 14:39:57 -146.830855 3.000135 BFGS: 17 14:39:57 -147.274569 2.978606 BFGS: 18 14:39:57 -147.714969 2.957024 BFGS: 19 14:39:57 -148.152051 2.936197 BFGS: 20 14:39:57 -148.585455 2.912545 BFGS: 21 14:39:57 -149.015146 2.887967 BFGS: 22 14:39:57 -149.441012 2.862483 BFGS: 23 14:39:57 -149.862930 2.836099 BFGS: 24 14:39:57 -150.280775 2.808809 BFGS: 25 14:39:57 -150.694414 2.780604 BFGS: 26 14:39:57 -151.103713 2.751472 BFGS: 27 14:39:57 -151.508532 2.721397 BFGS: 28 14:39:57 -151.908729 2.690362 BFGS: 29 14:39:57 -152.304161 2.658347 BFGS: 30 14:39:57 -152.694678 2.625336 BFGS: 31 14:39:57 -153.080130 2.591307 BFGS: 32 14:39:57 -153.460362 2.556240 BFGS: 33 14:39:57 -153.835218 2.520116 BFGS: 34 14:39:57 -154.204537 2.482913 BFGS: 35 14:39:57 -154.568156 2.444609 BFGS: 36 14:39:57 -154.925909 2.405184 BFGS: 37 14:39:57 -155.277650 2.365028 BFGS: 38 14:39:58 -155.623190 2.323296 BFGS: 39 14:39:58 -155.962343 2.280377 BFGS: 40 14:39:58 -156.294931 2.236246 BFGS: 41 14:39:58 -156.620769 2.190879 BFGS: 42 14:39:58 -156.939672 2.144254 BFGS: 43 14:39:58 -157.251448 2.096345 BFGS: 44 14:39:58 -157.555904 2.047129 BFGS: 45 14:39:58 -157.852842 1.996580 BFGS: 46 14:39:58 -158.142061 1.944674 BFGS: 47 14:39:58 -158.423356 1.891384 BFGS: 48 14:39:58 -158.696519 1.836685 BFGS: 49 14:39:58 -158.961352 1.781260 BFGS: 50 14:39:58 -159.217782 1.724442 BFGS: 51 14:39:58 -159.465518 1.665641 BFGS: 52 14:39:58 -159.704231 1.605140 BFGS: 53 14:39:58 -159.933707 1.543045 BFGS: 54 14:39:58 -160.153720 1.479370 BFGS: 55 14:39:58 -160.364033 1.414097 BFGS: 56 14:39:58 -160.564410 1.347203 BFGS: 57 14:39:58 -160.754607 1.278661 BFGS: 58 14:39:58 -160.934379 1.208446 BFGS: 59 14:39:58 -161.103476 1.136532 BFGS: 60 14:39:58 -161.261644 1.062894 BFGS: 61 14:39:58 -161.408629 0.987508 BFGS: 62 14:39:58 -161.544171 0.910352 BFGS: 63 14:39:58 -161.668011 0.831405 BFGS: 64 14:39:58 -161.779920 0.750975 BFGS: 65 14:39:59 -161.879671 0.668524 BFGS: 66 14:39:59 -161.966934 0.584159 BFGS: 67 14:39:59 -162.041443 0.497915 BFGS: 68 14:39:59 -162.102944 0.409857 BFGS: 69 14:39:59 -162.151189 0.320024 BFGS: 70 14:39:59 -162.185949 0.228506 BFGS: 71 14:39:59 -162.207037 0.135508 BFGS: 72 14:39:59 -162.214373 0.041684 BFGS: 73 14:39:59 -162.214420 0.038613 BFGS: 74 14:39:59 -162.214587 0.032823 BFGS: 75 14:39:59 -162.215007 0.043928 BFGS: 76 14:39:59 -162.216324 0.076500 BFGS: 77 14:39:59 -162.218153 0.108552 BFGS: 78 14:39:59 -162.220130 0.139924 BFGS: 79 14:39:59 -162.222671 0.170170 BFGS: 80 14:39:59 -162.226310 0.198326 BFGS: 81 14:39:59 -162.231543 0.224057 BFGS: 82 14:39:59 -162.238765 0.247348 BFGS: 83 14:39:59 -162.248230 0.268620 BFGS: 84 14:40:00 -162.260078 0.288273 BFGS: 85 14:40:00 -162.274409 0.306616 BFGS: 86 14:40:00 -162.291309 0.323824 BFGS: 87 14:40:00 -162.310832 0.340098 BFGS: 88 14:40:00 -162.333018 0.355600 BFGS: 89 14:40:00 -162.357878 0.370331 BFGS: 90 14:40:00 -162.385425 0.384514 BFGS: 91 14:40:00 -162.415658 0.398122 BFGS: 92 14:40:00 -162.448579 0.411210 BFGS: 93 14:40:00 -162.484169 0.423827 BFGS: 94 14:40:00 -162.522414 0.436060 BFGS: 95 14:40:00 -162.563298 0.457575 BFGS: 96 14:40:00 -162.606803 0.492887 BFGS: 97 14:40:00 -162.652912 0.528584 BFGS: 98 14:40:00 -162.701608 0.564633 BFGS: 99 14:40:00 -162.752870 0.600936 BFGS: 100 14:40:01 -162.806686 0.637536 BFGS: 101 14:40:01 -162.863042 0.674457 BFGS: 102 14:40:01 -162.921925 0.711799 BFGS: 103 14:40:01 -162.983321 0.749605 BFGS: 104 14:40:01 -163.047213 0.787226 BFGS: 105 14:40:01 -163.113607 0.825175 BFGS: 106 14:40:01 -163.182496 0.863391 BFGS: 107 14:40:01 -163.253879 0.901859 BFGS: 108 14:40:01 -163.327757 0.940588 BFGS: 109 14:40:01 -163.404132 0.979585 BFGS: 110 14:40:01 -163.483006 1.018965 BFGS: 111 14:40:01 -163.564383 1.058540 BFGS: 112 14:40:01 -163.648277 1.098339 BFGS: 113 14:40:01 -163.734706 1.138404 BFGS: 114 14:40:01 -163.823692 1.178744 BFGS: 115 14:40:01 -163.915265 1.219389 BFGS: 116 14:40:01 -164.009456 1.260344 BFGS: 117 14:40:01 -164.106306 1.302037 BFGS: 118 14:40:01 -164.205880 1.343734 BFGS: 119 14:40:01 -164.308224 1.385733 BFGS: 120 14:40:01 -164.413421 1.428526 BFGS: 121 14:40:01 -164.521540 1.471394 BFGS: 122 14:40:01 -164.632687 1.514659 BFGS: 123 14:40:01 -164.746981 1.558410 BFGS: 124 14:40:01 -164.864570 1.602704 BFGS: 125 14:40:01 -164.985636 1.647597 BFGS: 126 14:40:01 -165.110422 1.693980 BFGS: 127 14:40:01 -165.239189 1.740412 BFGS: 128 14:40:01 -165.372294 1.787963 BFGS: 129 14:40:02 -165.510161 1.836082 BFGS: 130 14:40:02 -165.653388 1.885349 BFGS: 131 14:40:02 -165.802749 1.936132 BFGS: 132 14:40:02 -165.959220 1.988174 BFGS: 133 14:40:02 -166.124244 2.041765 BFGS: 134 14:40:02 -166.299819 2.099152 BFGS: 135 14:40:02 -166.489168 2.157440 BFGS: 136 14:40:02 -166.696470 2.219740 BFGS: 137 14:40:02 -166.928519 2.285557 BFGS: 138 14:40:02 -167.196433 2.356988 BFGS: 139 14:40:02 -167.518394 2.434895 BFGS: 140 14:40:02 -167.924375 2.521076 BFGS: 141 14:40:02 -168.462371 2.681409 BFGS: 142 14:40:02 -169.117846 3.320911 BFGS: 143 14:40:02 -169.827937 3.934918 BFGS: 144 14:40:02 -170.596757 4.497519 BFGS: 145 14:40:02 -171.427192 4.987823 BFGS: 146 14:40:02 -172.321084 5.400471 BFGS: 147 14:40:02 -173.280039 5.734504 BFGS: 148 14:40:02 -174.307640 5.995939 BFGS: 149 14:40:02 -175.408467 6.191949 BFGS: 150 14:40:02 -176.587267 6.327689 BFGS: 151 14:40:02 -177.849397 6.405612 BFGS: 152 14:40:02 -179.187355 6.425825 BFGS: 153 14:40:02 -180.513972 6.394019 BFGS: 154 14:40:02 -181.834648 6.425291 BFGS: 155 14:40:02 -183.161951 6.534211 BFGS: 156 14:40:02 -184.515011 6.585789 BFGS: 157 14:40:03 -185.905728 6.573942 BFGS: 158 14:40:03 -187.168222 6.514950 BFGS: 159 14:40:03 -188.355638 6.426309 BFGS: 160 14:40:03 -189.509551 6.440534 BFGS: 161 14:40:03 -190.823450 6.630268 BFGS: 162 14:40:03 -192.076397 6.744929 BFGS: 163 14:40:03 -193.283897 6.793610 BFGS: 164 14:40:03 -194.454040 6.775391 BFGS: 165 14:40:03 -195.593458 6.688922 BFGS: 166 14:40:03 -196.708034 6.533418 BFGS: 167 14:40:03 -197.803690 6.309708 BFGS: 168 14:40:03 -198.886684 6.020487 BFGS: 169 14:40:03 -199.963256 5.670251 BFGS: 170 14:40:03 -201.039486 5.265120 BFGS: 171 14:40:03 -202.095797 4.827193 BFGS: 172 14:40:03 -203.019386 4.418226 BFGS: 173 14:40:03 -203.847717 4.043349 BFGS: 174 14:40:03 -204.611146 3.697929 BFGS: 175 14:40:03 -205.332972 3.375484 BFGS: 176 14:40:03 -206.032543 3.068226 BFGS: 177 14:40:03 -206.723283 3.326879 BFGS: 178 14:40:03 -207.415040 3.699829 BFGS: 179 14:40:03 -208.107421 4.077097 BFGS: 180 14:40:03 -208.799936 4.448235 BFGS: 181 14:40:03 -209.491438 4.805699 BFGS: 182 14:40:03 -210.179720 5.142995 BFGS: 183 14:40:03 -210.861340 5.454804 BFGS: 184 14:40:03 -211.534214 5.738313 BFGS: 185 14:40:03 -212.195899 5.992110 BFGS: 186 14:40:03 -212.844555 6.215979 BFGS: 187 14:40:04 -213.478513 6.410813 BFGS: 188 14:40:04 -214.096762 6.578156 BFGS: 189 14:40:04 -214.700284 6.720248 BFGS: 190 14:40:04 -215.290508 6.839300 BFGS: 191 14:40:04 -215.868616 6.937208 BFGS: 192 14:40:04 -216.438146 7.016102 BFGS: 193 14:40:04 -217.002037 7.078263 BFGS: 194 14:40:04 -217.563455 7.123735 BFGS: 195 14:40:04 -218.125022 7.162208 BFGS: 196 14:40:04 -218.688306 7.177217 BFGS: 197 14:40:04 -219.254495 7.176283 BFGS: 198 14:40:04 -219.825926 7.158828 BFGS: 199 14:40:04 -220.405681 7.124066 BFGS: 200 14:40:04 -220.997433 7.070847 BFGS: 201 14:40:04 -221.606106 6.997586 BFGS: 202 14:40:04 -222.238203 6.902078 BFGS: 203 14:40:04 -222.902299 6.781455 BFGS: 204 14:40:04 -223.608190 6.632427 BFGS: 205 14:40:04 -224.370453 6.450616 BFGS: 206 14:40:04 -225.207180 6.231755 BFGS: 207 14:40:04 -226.142008 5.972904 BFGS: 208 14:40:04 -227.187112 5.691492 BFGS: 209 14:40:04 -228.306288 5.916510 BFGS: 210 14:40:04 -229.587830 6.117030 BFGS: 211 14:40:04 -230.992758 6.293381 BFGS: 212 14:40:04 -232.400275 6.449112 BFGS: 213 14:40:04 -233.800378 6.575128 BFGS: 214 14:40:04 -235.186586 6.826568 BFGS: 215 14:40:04 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0.007960 BFGS: 9820 14:50:07 -422.176015 0.007960 BFGS: 9821 14:50:07 -422.176015 0.007960 BFGS: 9822 14:50:07 -422.176015 0.007960 BFGS: 9823 14:50:07 -422.176015 0.007960 BFGS: 9824 14:50:07 -422.176015 0.007960 BFGS: 9825 14:50:07 -422.176015 0.007960 BFGS: 9826 14:50:07 -422.176015 0.007960 BFGS: 9827 14:50:07 -422.176015 0.007960 BFGS: 9828 14:50:07 -422.176015 0.007960 BFGS: 9829 14:50:07 -422.176015 0.007960 BFGS: 9830 14:50:07 -422.176015 0.007960 BFGS: 9831 14:50:07 -422.176015 0.007960 BFGS: 9832 14:50:07 -422.176015 0.007960 BFGS: 9833 14:50:08 -422.176015 0.007960 BFGS: 9834 14:50:08 -422.176015 0.007960 BFGS: 9835 14:50:08 -422.176015 0.007960 BFGS: 9836 14:50:08 -422.176015 0.007960 BFGS: 9837 14:50:08 -422.176015 0.007960 BFGS: 9838 14:50:08 -422.176015 0.007960 BFGS: 9839 14:50:08 -422.176015 0.007960 BFGS: 9840 14:50:08 -422.176015 0.007960 BFGS: 9841 14:50:08 -422.176015 0.007960 BFGS: 9842 14:50:08 -422.176015 0.007960 BFGS: 9843 14:50:08 -422.176015 0.007960 BFGS: 9844 14:50:08 -422.176015 0.007960 BFGS: 9845 14:50:08 -422.176015 0.007960 BFGS: 9846 14:50:08 -422.176015 0.007960 BFGS: 9847 14:50:09 -422.176015 0.007960 BFGS: 9848 14:50:09 -422.176015 0.007960 BFGS: 9849 14:50:09 -422.176015 0.007960 BFGS: 9850 14:50:09 -422.176015 0.007960 BFGS: 9851 14:50:09 -422.176015 0.007960 BFGS: 9852 14:50:09 -422.176015 0.007960 BFGS: 9853 14:50:09 -422.176015 0.007960 BFGS: 9854 14:50:09 -422.176015 0.007960 BFGS: 9855 14:50:09 -422.176015 0.007960 BFGS: 9856 14:50:09 -422.176015 0.007960 BFGS: 9857 14:50:09 -422.176015 0.007960 BFGS: 9858 14:50:09 -422.176015 0.007960 BFGS: 9859 14:50:09 -422.176015 0.007960 BFGS: 9860 14:50:09 -422.176015 0.007960 BFGS: 9861 14:50:09 -422.176015 0.007960 BFGS: 9862 14:50:10 -422.176015 0.007960 BFGS: 9863 14:50:10 -422.176015 0.007960 BFGS: 9864 14:50:10 -422.176015 0.007960 BFGS: 9865 14:50:10 -422.176015 0.007960 BFGS: 9866 14:50:10 -422.176015 0.007960 BFGS: 9867 14:50:10 -422.176015 0.007960 BFGS: 9868 14:50:10 -422.176015 0.007960 BFGS: 9869 14:50:10 -422.176015 0.007960 BFGS: 9870 14:50:10 -422.176015 0.007960 BFGS: 9871 14:50:10 -422.176015 0.007960 BFGS: 9872 14:50:10 -422.176015 0.007960 BFGS: 9873 14:50:10 -422.176015 0.007960 BFGS: 9874 14:50:10 -422.176015 0.007960 BFGS: 9875 14:50:11 -422.176015 0.007960 BFGS: 9876 14:50:11 -422.176015 0.007960 BFGS: 9877 14:50:11 -422.176015 0.007960 BFGS: 9878 14:50:11 -422.176015 0.007960 BFGS: 9879 14:50:11 -422.176015 0.007960 BFGS: 9880 14:50:11 -422.176015 0.007960 BFGS: 9881 14:50:11 -422.176015 0.007960 BFGS: 9882 14:50:11 -422.176015 0.007960 BFGS: 9883 14:50:11 -422.176015 0.007960 BFGS: 9884 14:50:11 -422.176015 0.007960 BFGS: 9885 14:50:11 -422.176015 0.007960 BFGS: 9886 14:50:11 -422.176015 0.007960 BFGS: 9887 14:50:11 -422.176015 0.007960 BFGS: 9888 14:50:11 -422.176015 0.007960 BFGS: 9889 14:50:12 -422.176015 0.007960 BFGS: 9890 14:50:12 -422.176015 0.007960 BFGS: 9891 14:50:12 -422.176015 0.007960 BFGS: 9892 14:50:12 -422.176015 0.007960 BFGS: 9893 14:50:12 -422.176015 0.007960 BFGS: 9894 14:50:12 -422.176015 0.007960 BFGS: 9895 14:50:12 -422.176015 0.007960 BFGS: 9896 14:50:12 -422.176015 0.007960 BFGS: 9897 14:50:12 -422.176015 0.007960 BFGS: 9898 14:50:12 -422.176015 0.007960 BFGS: 9899 14:50:12 -422.176015 0.007960 BFGS: 9900 14:50:12 -422.176015 0.007960 BFGS: 9901 14:50:12 -422.176015 0.007960 BFGS: 9902 14:50:12 -422.176015 0.007960 BFGS: 9903 14:50:12 -422.176015 0.007960 BFGS: 9904 14:50:13 -422.176015 0.007960 BFGS: 9905 14:50:13 -422.176015 0.007960 BFGS: 9906 14:50:13 -422.176015 0.007960 BFGS: 9907 14:50:13 -422.176015 0.007960 BFGS: 9908 14:50:13 -422.176015 0.007960 BFGS: 9909 14:50:13 -422.176015 0.007960 BFGS: 9910 14:50:13 -422.176015 0.007960 BFGS: 9911 14:50:13 -422.176015 0.007960 BFGS: 9912 14:50:13 -422.176015 0.007960 BFGS: 9913 14:50:13 -422.176015 0.007960 BFGS: 9914 14:50:13 -422.176015 0.007960 BFGS: 9915 14:50:13 -422.176015 0.007960 BFGS: 9916 14:50:13 -422.176015 0.007960 BFGS: 9917 14:50:14 -422.176015 0.007960 BFGS: 9918 14:50:14 -422.176015 0.007960 BFGS: 9919 14:50:14 -422.176015 0.007960 BFGS: 9920 14:50:14 -422.176015 0.007960 BFGS: 9921 14:50:14 -422.176015 0.007960 BFGS: 9922 14:50:14 -422.176015 0.007960 BFGS: 9923 14:50:14 -422.176015 0.007960 BFGS: 9924 14:50:14 -422.176015 0.007960 BFGS: 9925 14:50:14 -422.176015 0.007960 BFGS: 9926 14:50:14 -422.176015 0.007960 BFGS: 9927 14:50:14 -422.176015 0.007960 BFGS: 9928 14:50:14 -422.176015 0.007960 BFGS: 9929 14:50:14 -422.176015 0.007960 BFGS: 9930 14:50:14 -422.176015 0.007960 BFGS: 9931 14:50:15 -422.176015 0.007960 BFGS: 9932 14:50:15 -422.176015 0.007960 BFGS: 9933 14:50:15 -422.176015 0.007960 BFGS: 9934 14:50:15 -422.176015 0.007960 BFGS: 9935 14:50:15 -422.176015 0.007960 BFGS: 9936 14:50:15 -422.176015 0.007960 BFGS: 9937 14:50:15 -422.176015 0.007960 BFGS: 9938 14:50:15 -422.176015 0.007960 BFGS: 9939 14:50:15 -422.176015 0.007960 BFGS: 9940 14:50:15 -422.176015 0.007960 BFGS: 9941 14:50:15 -422.176015 0.007960 BFGS: 9942 14:50:15 -422.176015 0.007960 BFGS: 9943 14:50:15 -422.176015 0.007960 BFGS: 9944 14:50:15 -422.176015 0.007960 BFGS: 9945 14:50:16 -422.176015 0.007960 BFGS: 9946 14:50:16 -422.176015 0.007960 BFGS: 9947 14:50:16 -422.176015 0.007960 BFGS: 9948 14:50:16 -422.176015 0.007960 BFGS: 9949 14:50:16 -422.176015 0.007960 BFGS: 9950 14:50:16 -422.176015 0.007960 BFGS: 9951 14:50:16 -422.176015 0.007960 BFGS: 9952 14:50:16 -422.176015 0.007960 BFGS: 9953 14:50:16 -422.176015 0.007960 BFGS: 9954 14:50:16 -422.176015 0.007960 BFGS: 9955 14:50:16 -422.176015 0.007960 BFGS: 9956 14:50:16 -422.176015 0.007960 BFGS: 9957 14:50:16 -422.176015 0.007960 BFGS: 9958 14:50:16 -422.176015 0.007960 BFGS: 9959 14:50:16 -422.176015 0.007960 BFGS: 9960 14:50:17 -422.176015 0.007960 BFGS: 9961 14:50:17 -422.176015 0.007960 BFGS: 9962 14:50:17 -422.176015 0.007960 BFGS: 9963 14:50:17 -422.176015 0.007960 BFGS: 9964 14:50:17 -422.176015 0.007960 BFGS: 9965 14:50:17 -422.176015 0.007960 BFGS: 9966 14:50:17 -422.176015 0.007960 BFGS: 9967 14:50:17 -422.176015 0.007960 BFGS: 9968 14:50:17 -422.176015 0.007960 BFGS: 9969 14:50:17 -422.176015 0.007960 BFGS: 9970 14:50:17 -422.176015 0.007960 BFGS: 9971 14:50:17 -422.176015 0.007960 BFGS: 9972 14:50:17 -422.176015 0.007960 BFGS: 9973 14:50:17 -422.176015 0.007960 BFGS: 9974 14:50:18 -422.176015 0.007960 BFGS: 9975 14:50:18 -422.176015 0.007960 BFGS: 9976 14:50:18 -422.176015 0.007960 BFGS: 9977 14:50:18 -422.176015 0.007960 BFGS: 9978 14:50:18 -422.176015 0.007960 BFGS: 9979 14:50:18 -422.176015 0.007960 BFGS: 9980 14:50:18 -422.176015 0.007960 BFGS: 9981 14:50:18 -422.176015 0.007960 BFGS: 9982 14:50:18 -422.176015 0.007960 BFGS: 9983 14:50:18 -422.176015 0.007960 BFGS: 9984 14:50:18 -422.176015 0.007960 BFGS: 9985 14:50:18 -422.176015 0.007960 BFGS: 9986 14:50:18 -422.176015 0.007960 BFGS: 9987 14:50:18 -422.176015 0.007960 BFGS: 9988 14:50:19 -422.176015 0.007960 BFGS: 9989 14:50:19 -422.176015 0.007960 BFGS: 9990 14:50:19 -422.176015 0.007960 BFGS: 9991 14:50:19 -422.176015 0.007960 BFGS: 9992 14:50:19 -422.176015 0.007960 BFGS: 9993 14:50:19 -422.176015 0.007960 BFGS: 9994 14:50:19 -422.176015 0.007960 BFGS: 9995 14:50:19 -422.176015 0.007960 BFGS: 9996 14:50:19 -422.176015 0.007960 BFGS: 9997 14:50:19 -422.176015 0.007960 BFGS: 9998 14:50:19 -422.176015 0.007960 BFGS: 9999 14:50:19 -422.176015 0.007960 BFGS: 10000 14:50:19 -422.176015 0.007960 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.012286078223330778 eV/Angstrom Maximum stress component: 0.0001877206013569969 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 5.11603040e-02] [2.45426810e-26 5.58303961e-26 7.75678148e-01] [0.00000000e+00 0.00000000e+00 6.88233982e-01] [1.12438973e-26 1.12757522e-26 9.60480775e-01] [0.00000000e+00 0.00000000e+00 5.49751345e-01] [0.00000000e+00 0.00000000e+00 4.61330268e-01] [1.03320881e-27 7.88274470e-28 3.73248879e-01] [1.55438441e-27 3.26876859e-27 1.40613593e-01] [6.66666667e-01 3.33333333e-01 9.49061924e-01] [6.66666667e-01 3.33333333e-01 1.27832328e-01] [6.66666667e-01 3.33333333e-01 7.63999488e-01] [6.66666667e-01 3.33333333e-01 6.73447492e-01] [6.66666667e-01 3.33333333e-01 2.19161024e-01] [6.66666667e-01 3.33333333e-01 3.08518264e-01] [6.66666667e-01 3.33333333e-01 5.38021715e-01] [6.66666667e-01 3.33333333e-01 3.97085771e-01] [3.33333333e-01 6.66666667e-01 5.25885791e-01] [3.33333333e-01 6.66666667e-01 1.50221291e-01] [3.33333333e-01 6.66666667e-01 8.40388673e-01] [3.33333333e-01 6.66666667e-01 6.13940604e-01] [3.33333333e-01 6.66666667e-01 9.38502028e-01] [3.33333333e-01 6.66666667e-01 2.38337896e-01] [3.33333333e-01 6.66666667e-01 3.85383440e-01] [3.33333333e-01 6.66666667e-01 7.51666693e-01] [2.08819315e-26 3.71688549e-26 5.06624813e-01] [4.50065566e-27 5.32085267e-27 4.17249463e-01] [1.45260311e-26 2.34683019e-26 3.25874904e-01] [5.91330164e-28 0.00000000e+00 6.44431276e-01] [0.00000000e+00 0.00000000e+00 9.58370688e-02] [7.26896136e-29 1.19553176e-28 5.42084243e-03] [0.00000000e+00 0.00000000e+00 7.32699988e-01] [0.00000000e+00 0.00000000e+00 9.17190745e-01] [6.66666667e-01 3.33333333e-01 3.53939659e-01] [6.66666667e-01 3.33333333e-01 9.03489436e-01] [6.66666667e-01 3.33333333e-01 7.18881708e-01] [6.66666667e-01 3.33333333e-01 6.28588145e-01] [6.66666667e-01 3.33333333e-01 4.92323899e-01] [6.66666667e-01 3.33333333e-01 2.63639164e-01] [6.66666667e-01 3.33333333e-01 1.72268009e-01] [6.66666667e-01 3.33333333e-01 7.46397926e-02] [3.33333333e-01 6.66666667e-01 5.69879452e-01] [3.33333333e-01 6.66666667e-01 1.94515563e-01] [3.33333333e-01 6.66666667e-01 4.78501325e-01] [3.33333333e-01 6.66666667e-01 1.06880544e-01] [3.33333333e-01 6.66666667e-01 7.03783326e-01] [3.33333333e-01 6.66666667e-01 7.95889139e-01] [3.33333333e-01 6.66666667e-01 3.39711556e-01] [3.33333333e-01 6.66666667e-01 8.85786269e-01]] cellpar = Cell([[3.4019673925178444, 1.918669314778745e-17, -3.2180988474730795e-15], [-1.7009836962589222, 2.946190184764667, -1.4116712579649772e-14], [-4.926424475740552e-14, -3.6977841431295206e-13, 48.26060603034894]]) forces = [[-7.52464341e-19 -5.64801251e-18 7.37134717e-04] [-4.03113381e-18 -3.02577716e-17 3.94900930e-03] [-3.33468774e-20 -2.50302334e-19 3.26675162e-05] [-2.88419769e-18 -2.16488460e-17 2.82543920e-03] [ 2.78411641e-19 2.08976339e-18 -2.72739683e-04] [-1.19226486e-18 -8.94916406e-18 1.16797537e-03] [-8.51555897e-18 -6.39179573e-17 8.34207525e-03] [-8.82093917e-18 -6.62101473e-17 8.64123407e-03] [ 3.17141495e-18 2.38047046e-17 -3.10680511e-03] [-4.98466082e-18 -3.74149646e-17 4.88311053e-03] [ 3.18855721e-18 2.39333747e-17 -3.12359814e-03] [-4.21710610e-19 -3.16536834e-18 4.13119286e-04] [ 2.38858524e-18 1.79287689e-17 -2.33992364e-03] [-1.62318816e-18 -1.21836831e-17 1.59011966e-03] [-4.89587613e-18 -3.67485449e-17 4.79613461e-03] [ 7.46079406e-18 5.60008706e-17 -7.30879860e-03] [-3.21372141e-18 -2.41222577e-17 3.14824968e-03] [-2.36214554e-18 -1.77303120e-17 2.31402259e-03] [-9.42376850e-18 -7.07349964e-17 9.23178222e-03] [-3.83168898e-19 -2.87607346e-18 3.75362766e-04] [ 3.58907391e-18 2.69396611e-17 -3.51595529e-03] [-8.44636881e-19 -6.33986146e-18 8.27429466e-04] [ 6.99535724e-18 5.25072925e-17 -6.85284392e-03] [ 5.17442091e-18 3.88393077e-17 -5.06900471e-03] [ 4.15135289e-18 3.11601385e-17 -4.06677921e-03] [ 1.47114837e-18 1.10424693e-17 -1.44117731e-03] [-3.15982257e-18 -2.37176919e-17 3.09544890e-03] [ 1.05933890e-18 7.95141915e-18 -1.03775746e-03] [-5.24263590e-18 -3.93513308e-17 5.13583000e-03] [-6.09623078e-18 -4.57584311e-17 5.97203496e-03] [ 1.26298353e-18 9.47997986e-18 -1.23725333e-03] [-5.31335678e-18 -3.98821631e-17 5.20511011e-03] [ 2.92015173e-18 2.19187178e-17 -2.86066077e-03] [ 5.83459157e-18 4.37945620e-17 -5.71572601e-03] [-3.48642166e-19 -2.61691513e-18 3.41539433e-04] [-1.52569147e-18 -1.14518710e-17 1.49460924e-03] [ 2.82373674e-18 2.11950249e-17 -2.76621000e-03] [-2.28551624e-18 -1.71551310e-17 2.23895443e-03] [ 9.37291992e-19 7.03533259e-18 -9.18196955e-04] [ 4.62044389e-18 3.46811450e-17 -4.52631362e-03] [ 1.97534263e-18 1.48269616e-17 -1.93509985e-03] [ 2.94915634e-18 2.21364270e-17 -2.88907448e-03] [-4.13830418e-19 -3.10621946e-18 4.05399633e-04] [ 6.23641985e-18 4.68106931e-17 -6.10936802e-03] [-8.00494791e-19 -6.00853004e-18 7.84186664e-04] [-4.78087017e-18 -3.58853079e-17 4.68347162e-03] [ 3.31971801e-18 2.49178703e-17 -3.25208686e-03] [ 1.25415823e-17 9.41373699e-17 -1.22860782e-02]] stress = [1.26346021e-04 1.26346021e-04 1.87720601e-04 2.04230898e-18 1.81421115e-19 3.11840250e-20] energy per atom = -8.795333635731279 =============================================== ==== 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. 0.40624776] [0. 0. 0.7812493 ] [0. 0. 0.9062495 ] [0. 0. 0.65626633] [0. 0. 0.53124939] [0. 0. 0.28124802] [0. 0. 0.15624897] [0. 0. 0.03126592] [0.66666667 0.33333333 0.07291609] [0.66666667 0.33333333 0.98956456] [0.66666667 0.33333333 0.86457942] [0.66666667 0.33333333 0.73957956] [0.66666667 0.33333333 0.19791667] [0.66666667 0.33333333 0.57291791] [0.66666667 0.33333333 0.32291571] [0.66666667 0.33333333 0.44791603] [0.33333333 0.66666667 0.82291713] [0.33333333 0.66666667 0.11457935] [0.33333333 0.66666667 0.69791642] [0.33333333 0.66666667 0.94791763] [0.33333333 0.66666667 0.61456501] [0.33333333 0.66666667 0.23957862] [0.33333333 0.66666667 0.48957885] [0.33333333 0.66666667 0.36457782] [0. 0. 0.62500036] [0. 0. 0.50000034] [0. 0. 0.3750011 ] [0. 0. 0.25000113] [0. 0. 0.1250015 ] [0. 0. 0.74999963] [0. 0. 0. ] [0. 0. 0.87500011] [0.66666667 0.33333333 0.95833315] [0.66666667 0.33333333 0.83333404] [0.66666667 0.33333333 0.70833305] [0.66666667 0.33333333 0.54166917] [0.66666667 0.33333333 0.4166704 ] [0.66666667 0.33333333 0.29167025] [0.66666667 0.33333333 0.16667062] [0.66666667 0.33333333 0.0416708 ] [0.33333333 0.66666667 0.58333215] [0.33333333 0.66666667 0.08333529] [0.33333333 0.66666667 0.66666867] [0.33333333 0.66666667 0.45833501] [0.33333333 0.66666667 0.79166909] [0.33333333 0.66666667 0.33333531] [0.33333333 0.66666667 0.91666956] [0.33333333 0.66666667 0.20833534]] spacegroup = 156 cell = [[3.7987, 0, 0], [-1.89935, 3.2897707013559, 0], [0, 0, 74.4734]] ========================================= Step Time Energy fmax BFGS: 0 14:50:29 -139.388410 3.219563 BFGS: 1 14:50:30 -139.829963 3.208752 BFGS: 2 14:50:30 -140.308378 3.196591 BFGS: 3 14:50:30 -140.785027 3.183953 BFGS: 4 14:50:30 -141.259810 3.170801 BFGS: 5 14:50:30 -141.732627 3.157103 BFGS: 6 14:50:30 -142.203381 3.142832 BFGS: 7 14:50:30 -142.671972 3.127963 BFGS: 8 14:50:30 -143.138301 3.112472 BFGS: 9 14:50:30 -143.602267 3.096341 BFGS: 10 14:50:30 -144.063768 3.079550 BFGS: 11 14:50:30 -144.522701 3.062081 BFGS: 12 14:50:30 -144.978960 3.043918 BFGS: 13 14:50:30 -145.432439 3.025043 BFGS: 14 14:50:30 -145.883029 3.005440 BFGS: 15 14:50:30 -146.331908 3.004621 BFGS: 16 14:50:31 -146.780484 2.988018 BFGS: 17 14:50:31 -147.225638 2.966299 BFGS: 18 14:50:31 -147.667486 2.944766 BFGS: 19 14:50:31 -148.105887 2.921545 BFGS: 20 14:50:31 -148.540716 2.897464 BFGS: 21 14:50:31 -148.971851 2.872520 BFGS: 22 14:50:31 -149.399168 2.846701 BFGS: 23 14:50:31 -149.822538 2.819995 BFGS: 24 14:50:31 -150.241828 2.792387 BFGS: 25 14:50:31 -150.656904 2.763860 BFGS: 26 14:50:31 -151.067626 2.734397 BFGS: 27 14:50:31 -151.473853 2.703978 BFGS: 28 14:50:31 -151.875442 2.672584 BFGS: 29 14:50:31 -152.272243 2.640196 BFGS: 30 14:50:31 -152.664107 2.606793 BFGS: 31 14:50:31 -153.050881 2.572354 BFGS: 32 14:50:32 -153.432406 2.536858 BFGS: 33 14:50:32 -153.808524 2.500284 BFGS: 34 14:50:32 -154.179071 2.462609 BFGS: 35 14:50:32 -154.543879 2.423811 BFGS: 36 14:50:32 -154.902780 2.383867 BFGS: 37 14:50:32 -155.255612 2.342891 BFGS: 38 14:50:32 -155.602185 2.300586 BFGS: 39 14:50:32 -155.942319 2.257065 BFGS: 40 14:50:32 -156.275829 2.212301 BFGS: 41 14:50:32 -156.602529 2.166271 BFGS: 42 14:50:32 -156.922226 2.118948 BFGS: 43 14:50:32 -157.234724 2.070307 BFGS: 44 14:50:32 -157.539825 2.020320 BFGS: 45 14:50:32 -157.837324 1.968962 BFGS: 46 14:50:32 -158.127014 1.916204 BFGS: 47 14:50:32 -158.408683 1.862019 BFGS: 48 14:50:32 -158.682115 1.806377 BFGS: 49 14:50:33 -158.947110 1.749778 BFGS: 50 14:50:33 -159.203489 1.691202 BFGS: 51 14:50:33 -159.450954 1.631042 BFGS: 52 14:50:33 -159.689275 1.569294 BFGS: 53 14:50:33 -159.918213 1.505938 BFGS: 54 14:50:33 -160.137527 1.440943 BFGS: 55 14:50:33 -160.346970 1.374280 BFGS: 56 14:50:33 -160.546290 1.305915 BFGS: 57 14:50:33 -160.735229 1.235816 BFGS: 58 14:50:33 -160.913527 1.163950 BFGS: 59 14:50:33 -161.080915 1.090282 BFGS: 60 14:50:33 -161.237124 1.014779 BFGS: 61 14:50:33 -161.381876 0.937407 BFGS: 62 14:50:33 -161.514889 0.858130 BFGS: 63 14:50:33 -161.635880 0.776949 BFGS: 64 14:50:33 -161.744632 0.694331 BFGS: 65 14:50:33 -161.840811 0.609240 BFGS: 66 14:50:33 -161.924079 0.522007 BFGS: 67 14:50:33 -161.994131 0.432707 BFGS: 68 14:50:34 -162.050659 0.341310 BFGS: 69 14:50:34 -162.093354 0.247797 BFGS: 70 14:50:34 -162.121908 0.152167 BFGS: 71 14:50:34 -162.136023 0.054472 BFGS: 72 14:50:34 -162.137597 0.008040 BFGS: 73 14:50:34 -162.137602 0.008831 BFGS: 74 14:50:34 -162.137648 0.013516 BFGS: 75 14:50:34 -162.137700 0.016815 BFGS: 76 14:50:34 -162.137764 0.018314 BFGS: 77 14:50:34 -162.137804 0.016927 BFGS: 78 14:50:34 -162.137838 0.014888 BFGS: 79 14:50:34 -162.137901 0.015329 BFGS: 80 14:50:34 -162.138086 0.027873 BFGS: 81 14:50:34 -162.138720 0.059320 BFGS: 82 14:50:34 -162.139447 0.090007 BFGS: 83 14:50:34 -162.140637 0.119994 BFGS: 84 14:50:34 -162.142740 0.148252 BFGS: 85 14:50:34 -162.146180 0.174558 BFGS: 86 14:50:34 -162.151340 0.198868 BFGS: 87 14:50:34 -162.158296 0.222142 BFGS: 88 14:50:34 -162.167224 0.244599 BFGS: 89 14:50:34 -162.178273 0.266275 BFGS: 90 14:50:34 -162.191555 0.287236 BFGS: 91 14:50:34 -162.207189 0.307468 BFGS: 92 14:50:34 -162.225263 0.327059 BFGS: 93 14:50:34 -162.245854 0.346163 BFGS: 94 14:50:34 -162.269024 0.364746 BFGS: 95 14:50:34 -162.294827 0.382855 BFGS: 96 14:50:34 -162.323316 0.400567 BFGS: 97 14:50:34 -162.354514 0.417885 BFGS: 98 14:50:34 -162.388468 0.434912 BFGS: 99 14:50:34 -162.425208 0.451572 BFGS: 100 14:50:35 -162.464753 0.467943 BFGS: 101 14:50:35 -162.507126 0.491203 BFGS: 102 14:50:35 -162.552352 0.525366 BFGS: 103 14:50:35 -162.600454 0.559983 BFGS: 104 14:50:35 -162.651459 0.595014 BFGS: 105 14:50:35 -162.705405 0.630477 BFGS: 106 14:50:35 -162.762425 0.668343 BFGS: 107 14:50:35 -162.822335 0.704882 BFGS: 108 14:50:35 -162.885382 0.741216 BFGS: 109 14:50:35 -162.951643 0.778521 BFGS: 110 14:50:35 -163.021159 0.816239 BFGS: 111 14:50:35 -163.094027 0.854086 BFGS: 112 14:50:35 -163.170408 0.892546 BFGS: 113 14:50:35 -163.250493 0.931630 BFGS: 114 14:50:35 -163.334541 0.971438 BFGS: 115 14:50:35 -163.422886 1.012095 BFGS: 116 14:50:35 -163.515986 1.053888 BFGS: 117 14:50:35 -163.614437 1.096916 BFGS: 118 14:50:35 -163.719046 1.141549 BFGS: 119 14:50:35 -163.830865 1.188247 BFGS: 120 14:50:35 -163.951306 1.237566 BFGS: 121 14:50:35 -164.082269 1.290323 BFGS: 122 14:50:35 -164.226446 1.348416 BFGS: 123 14:50:35 -164.387377 1.410277 BFGS: 124 14:50:35 -164.569663 1.478575 BFGS: 125 14:50:35 -164.780163 1.554770 BFGS: 126 14:50:35 -165.028615 1.639889 BFGS: 127 14:50:35 -165.329336 1.741965 BFGS: 128 14:50:35 -165.703566 2.157539 BFGS: 129 14:50:35 -166.182230 2.698109 BFGS: 130 14:50:35 -166.781828 3.352344 BFGS: 131 14:50:35 -167.451322 4.007049 BFGS: 132 14:50:36 -168.195372 4.610790 BFGS: 133 14:50:36 -169.017503 5.108683 BFGS: 134 14:50:36 -169.919822 5.442674 BFGS: 135 14:50:36 -170.912611 5.567263 BFGS: 136 14:50:36 -172.018033 5.447653 BFGS: 137 14:50:36 -173.061066 5.051947 BFGS: 138 14:50:36 -174.225386 4.883004 BFGS: 139 14:50:36 -175.441719 4.788109 BFGS: 140 14:50:36 -176.584363 4.759929 BFGS: 141 14:50:36 -177.625393 4.797618 BFGS: 142 14:50:36 -178.560539 4.863076 BFGS: 143 14:50:36 -179.398302 4.852092 BFGS: 144 14:50:36 -180.150698 4.787277 BFGS: 145 14:50:36 -180.830047 4.693178 BFGS: 146 14:50:36 -181.447682 4.585515 BFGS: 147 14:50:36 -182.013853 4.473943 BFGS: 148 14:50:36 -182.537937 4.363722 BFGS: 149 14:50:36 -183.028422 4.257287 BFGS: 150 14:50:36 -183.493635 4.154691 BFGS: 151 14:50:36 -183.941983 4.054448 BFGS: 152 14:50:36 -184.384956 3.951984 BFGS: 153 14:50:36 -184.825047 3.852352 BFGS: 154 14:50:36 -185.265985 3.757684 BFGS: 155 14:50:36 -185.712694 3.667939 BFGS: 156 14:50:36 -186.168604 3.582968 BFGS: 157 14:50:36 -186.638629 3.501785 BFGS: 158 14:50:36 -187.128336 3.423609 BFGS: 159 14:50:36 -187.644672 3.363224 BFGS: 160 14:50:36 -188.198947 3.284277 BFGS: 161 14:50:36 -188.801804 3.271299 BFGS: 162 14:50:36 -189.470694 3.500077 BFGS: 163 14:50:37 -190.229745 3.798452 BFGS: 164 14:50:37 -191.109915 4.153102 BFGS: 165 14:50:37 -192.147041 4.561029 BFGS: 166 14:50:37 -193.321744 4.985095 BFGS: 167 14:50:37 -194.540854 5.369691 BFGS: 168 14:50:37 -195.807693 5.698045 BFGS: 169 14:50:37 -197.126170 5.968956 BFGS: 170 14:50:37 -198.499419 6.183916 BFGS: 171 14:50:37 -199.930630 6.338047 BFGS: 172 14:50:37 -201.423755 6.433851 BFGS: 173 14:50:37 -202.984839 6.466989 BFGS: 174 14:50:37 -204.600245 6.432433 BFGS: 175 14:50:37 -206.159431 6.405455 BFGS: 176 14:50:37 -207.649376 6.597688 BFGS: 177 14:50:37 -209.056580 6.780211 BFGS: 178 14:50:37 -210.379490 6.947520 BFGS: 179 14:50:37 -211.639633 7.095180 BFGS: 180 14:50:38 -212.880697 7.202010 BFGS: 181 14:50:38 -214.415092 7.191547 BFGS: 182 14:50:38 -215.886644 7.137971 BFGS: 183 14:50:38 -217.406440 7.011798 BFGS: 184 14:50:38 -218.855110 6.839423 BFGS: 185 14:50:38 -220.227073 6.589289 BFGS: 186 14:50:38 -221.538712 6.275676 BFGS: 187 14:50:38 -222.759398 5.918610 BFGS: 188 14:50:38 -223.867946 5.547865 BFGS: 189 14:50:38 -224.880346 5.182239 BFGS: 190 14:50:38 -225.814189 4.828517 BFGS: 191 14:50:38 -226.685456 4.492756 BFGS: 192 14:50:38 -227.508403 4.175724 BFGS: 193 14:50:38 -228.295795 3.994471 BFGS: 194 14:50:38 -229.058996 4.000165 BFGS: 195 14:50:38 -229.809603 4.001665 BFGS: 196 14:50:38 -230.559782 3.998422 BFGS: 197 14:50:38 -231.322879 3.991083 BFGS: 198 14:50:38 -232.114696 3.978703 BFGS: 199 14:50:38 -232.952026 3.959625 BFGS: 200 14:50:38 -233.843408 3.934050 BFGS: 201 14:50:38 -234.774382 4.157352 BFGS: 202 14:50:39 -235.611690 4.544265 BFGS: 203 14:50:39 -236.554438 5.103940 BFGS: 204 14:50:39 -237.413698 5.538682 BFGS: 205 14:50:39 -238.270726 5.971398 BFGS: 206 14:50:39 -239.119676 6.383597 BFGS: 207 14:50:39 -239.976906 6.790162 BFGS: 208 14:50:39 -240.847709 7.187900 BFGS: 209 14:50:39 -241.749048 7.585489 BFGS: 210 14:50:39 -242.682962 7.964945 BFGS: 211 14:50:39 -243.591252 8.299699 BFGS: 212 14:50:39 -244.469857 8.564484 BFGS: 213 14:50:39 -245.311778 9.919070 BFGS: 214 14:50:39 -246.126619 11.503890 BFGS: 215 14:50:39 -246.979604 13.421582 BFGS: 216 14:50:39 -247.874704 15.861068 BFGS: 217 14:50:39 -248.503901 17.467428 BFGS: 218 14:50:39 -249.037907 18.453737 BFGS: 219 14:50:39 -249.568076 19.277535 BFGS: 220 14:50:39 -250.094824 20.033317 BFGS: 221 14:50:39 -250.617310 20.724961 BFGS: 222 14:50:39 -251.140898 21.400345 BFGS: 223 14:50:39 -251.661931 22.052114 BFGS: 224 14:50:39 -252.181587 22.697358 BFGS: 225 14:50:39 -252.697196 23.328706 BFGS: 226 14:50:39 -253.212791 23.964519 BFGS: 227 14:50:39 -253.727623 24.605318 BFGS: 228 14:50:39 -254.241054 25.248660 BFGS: 229 14:50:39 -254.752842 25.899568 BFGS: 230 14:50:39 -255.263281 26.556543 BFGS: 231 14:50:39 -255.772876 27.223117 BFGS: 232 14:50:40 -256.277881 27.856496 BFGS: 233 14:50:40 -256.789109 28.552171 BFGS: 234 14:50:40 -257.297812 29.234985 BFGS: 235 14:50:40 -257.807287 29.928267 BFGS: 236 14:50:40 -258.317682 30.629778 BFGS: 237 14:50:40 -258.829181 31.336673 BFGS: 238 14:50:40 -259.342735 32.051996 BFGS: 239 14:50:40 -259.858593 32.775539 BFGS: 240 14:50:40 -260.377144 33.512628 BFGS: 241 14:50:40 -260.897566 34.249623 BFGS: 242 14:50:40 -261.421189 34.976309 BFGS: 243 14:50:40 -261.950972 35.721984 BFGS: 244 14:50:40 -262.485554 36.465090 BFGS: 245 14:50:40 -263.025587 37.203829 BFGS: 246 14:50:40 -263.572562 37.947091 BFGS: 247 14:50:40 -264.125857 38.695714 BFGS: 248 14:50:40 -264.684057 39.416123 BFGS: 249 14:50:40 -265.250542 40.154667 BFGS: 250 14:50:40 -265.822188 40.849909 BFGS: 251 14:50:40 -266.402240 41.560362 BFGS: 252 14:50:40 -266.988591 42.229899 BFGS: 253 14:50:40 -267.580403 42.944373 BFGS: 254 14:50:40 -268.173183 43.509257 BFGS: 255 14:50:40 -268.782580 44.235560 BFGS: 256 14:50:40 -269.385051 44.662965 BFGS: 257 14:50:40 -270.012565 45.394578 BFGS: 258 14:50:40 -270.628852 45.692103 BFGS: 259 14:50:41 -271.272874 46.322323 BFGS: 260 14:50:41 -271.910013 46.561145 BFGS: 261 14:50:41 -272.568925 46.980943 BFGS: 262 14:50:41 -273.227725 47.141243 BFGS: 263 14:50:41 -273.901220 47.354794 BFGS: 264 14:50:41 -274.573785 47.393997 BFGS: 265 14:50:41 -275.248400 47.397935 BFGS: 266 14:50:41 -275.927097 47.486968 BFGS: 267 14:50:41 -276.566759 46.596989 BFGS: 268 14:50:41 -277.317502 47.195014 BFGS: 269 14:50:41 -278.134536 47.459852 BFGS: 270 14:50:41 -279.010296 47.651783 BFGS: 271 14:50:41 -279.932062 47.679413 BFGS: 272 14:50:41 -280.838040 47.868411 BFGS: 273 14:50:41 -281.698593 48.041763 BFGS: 274 14:50:41 -282.502112 48.285451 BFGS: 275 14:50:41 -283.243948 48.515610 BFGS: 276 14:50:41 -283.928210 48.753534 BFGS: 277 14:50:41 -284.557162 48.961980 BFGS: 278 14:50:42 -285.127527 49.149479 BFGS: 279 14:50:42 -286.465140 50.010798 BFGS: 280 14:50:42 -287.455826 50.446618 BFGS: 281 14:50:42 -288.218867 50.464862 BFGS: 282 14:50:42 -288.972110 50.678112 BFGS: 283 14:50:42 -289.606571 50.476278 BFGS: 284 14:50:42 -290.289532 50.670316 BFGS: 285 14:50:42 -290.858192 50.325363 BFGS: 286 14:50:42 -291.484630 50.385071 BFGS: 287 14:50:42 -292.032633 50.038332 BFGS: 288 14:50:42 -292.613470 49.884512 BFGS: 289 14:50:42 -293.163785 49.553280 BFGS: 290 14:50:42 -293.729432 49.260541 BFGS: 291 14:50:42 -294.291426 48.900970 BFGS: 292 14:50:42 -294.857615 48.525045 BFGS: 293 14:50:42 -295.428986 48.141428 BFGS: 294 14:50:42 -296.002973 47.733554 BFGS: 295 14:50:42 -296.584090 47.311720 BFGS: 296 14:50:42 -297.172589 46.860881 BFGS: 297 14:50:42 -297.775404 46.379634 BFGS: 298 14:50:42 -298.400479 45.871755 BFGS: 299 14:50:42 -299.052782 45.322290 BFGS: 300 14:50:42 -299.745456 44.741201 BFGS: 301 14:50:43 -300.483573 44.110264 BFGS: 302 14:50:43 -301.281260 43.441964 BFGS: 303 14:50:43 -302.140917 42.727028 BFGS: 304 14:50:43 -303.069312 41.991923 BFGS: 305 14:50:43 -304.049809 41.238673 BFGS: 306 14:50:43 -305.070148 40.507383 BFGS: 307 14:50:43 -306.089067 39.793020 BFGS: 308 14:50:43 -307.101440 39.150441 BFGS: 309 14:50:43 -308.049519 38.517599 BFGS: 310 14:50:43 -308.980475 38.017150 BFGS: 311 14:50:43 -309.821704 37.479743 BFGS: 312 14:50:43 -310.666861 37.142485 BFGS: 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0.524204 BFGS: 1372 14:51:48 -492.024198 0.522209 BFGS: 1373 14:51:48 -492.024994 0.520215 BFGS: 1374 14:51:48 -492.025787 0.518221 BFGS: 1375 14:51:48 -492.026576 0.516229 BFGS: 1376 14:51:48 -492.027361 0.514237 BFGS: 1377 14:51:48 -492.028143 0.512245 BFGS: 1378 14:51:48 -492.028921 0.510254 BFGS: 1379 14:51:48 -492.029696 0.508265 BFGS: 1380 14:51:48 -492.030467 0.506276 BFGS: 1381 14:51:48 -492.031234 0.504289 BFGS: 1382 14:51:48 -492.031997 0.502302 BFGS: 1383 14:51:48 -492.032757 0.500316 BFGS: 1384 14:51:49 -492.033513 0.498332 BFGS: 1385 14:51:49 -492.034265 0.496348 BFGS: 1386 14:51:49 -492.035014 0.494365 BFGS: 1387 14:51:49 -492.035759 0.492382 BFGS: 1388 14:51:49 -492.036500 0.490400 BFGS: 1389 14:51:49 -492.037238 0.488419 BFGS: 1390 14:51:49 -492.037972 0.486456 BFGS: 1391 14:51:49 -492.038703 0.484475 BFGS: 1392 14:51:49 -492.039429 0.482496 BFGS: 1393 14:51:49 -492.040152 0.480518 BFGS: 1394 14:51:49 -492.040871 0.478541 BFGS: 1395 14:51:49 -492.041587 0.476564 BFGS: 1396 14:51:49 -492.042298 0.474589 BFGS: 1397 14:51:49 -492.043006 0.472615 BFGS: 1398 14:51:49 -492.043710 0.470641 BFGS: 1399 14:51:49 -492.044410 0.468669 BFGS: 1400 14:51:49 -492.045113 0.466606 BFGS: 1401 14:51:49 -492.045808 0.464702 BFGS: 1402 14:51:49 -492.046497 0.462769 BFGS: 1403 14:51:49 -492.047182 0.460820 BFGS: 1404 14:51:49 -492.047864 0.458861 BFGS: 1405 14:51:49 -492.048541 0.456898 BFGS: 1406 14:51:49 -492.049215 0.454934 BFGS: 1407 14:51:50 -492.049885 0.452969 BFGS: 1408 14:51:50 -492.050551 0.451003 BFGS: 1409 14:51:50 -492.051214 0.449038 BFGS: 1410 14:51:50 -492.051873 0.447073 BFGS: 1411 14:51:50 -492.052528 0.445109 BFGS: 1412 14:51:50 -492.053179 0.443145 BFGS: 1413 14:51:50 -492.053826 0.441182 BFGS: 1414 14:51:50 -492.054470 0.439220 BFGS: 1415 14:51:50 -492.055109 0.437259 BFGS: 1416 14:51:50 -492.055745 0.435299 BFGS: 1417 14:51:50 -492.056377 0.433339 BFGS: 1418 14:51:50 -492.057005 0.431379 BFGS: 1419 14:51:50 -492.057629 0.429421 BFGS: 1420 14:51:50 -492.058249 0.427463 BFGS: 1421 14:51:50 -492.058866 0.425505 BFGS: 1422 14:51:50 -492.059479 0.423548 BFGS: 1423 14:51:50 -492.060087 0.421592 BFGS: 1424 14:51:50 -492.060692 0.419637 BFGS: 1425 14:51:50 -492.061293 0.417683 BFGS: 1426 14:51:50 -492.061890 0.415730 BFGS: 1427 14:51:50 -492.062483 0.413777 BFGS: 1428 14:51:50 -492.063072 0.411825 BFGS: 1429 14:51:50 -492.063657 0.409874 BFGS: 1430 14:51:51 -492.064239 0.407922 BFGS: 1431 14:51:51 -492.064816 0.405971 BFGS: 1432 14:51:51 -492.065390 0.404019 BFGS: 1433 14:51:51 -492.065960 0.402069 BFGS: 1434 14:51:51 -492.066526 0.400119 BFGS: 1435 14:51:51 -492.067088 0.398169 BFGS: 1436 14:51:51 -492.067646 0.396220 BFGS: 1437 14:51:51 -492.068200 0.394273 BFGS: 1438 14:51:51 -492.068750 0.392319 BFGS: 1439 14:51:51 -492.069296 0.390371 BFGS: 1440 14:51:51 -492.069839 0.388424 BFGS: 1441 14:51:51 -492.070377 0.386477 BFGS: 1442 14:51:51 -492.070912 0.384531 BFGS: 1443 14:51:51 -492.071442 0.382586 BFGS: 1444 14:51:51 -492.071969 0.380641 BFGS: 1445 14:51:51 -492.072492 0.378696 BFGS: 1446 14:51:51 -492.073008 0.376732 BFGS: 1447 14:51:51 -492.073523 0.374800 BFGS: 1448 14:51:51 -492.074033 0.372863 BFGS: 1449 14:51:51 -492.074540 0.370923 BFGS: 1450 14:51:52 -492.075043 0.368982 BFGS: 1451 14:51:52 -492.075541 0.367039 BFGS: 1452 14:51:52 -492.076036 0.365097 BFGS: 1453 14:51:52 -492.076527 0.363154 BFGS: 1454 14:51:52 -492.077014 0.361212 BFGS: 1455 14:51:52 -492.077498 0.359269 BFGS: 1456 14:51:52 -492.077977 0.357327 BFGS: 1457 14:51:52 -492.078452 0.355384 BFGS: 1458 14:51:52 -492.078923 0.353442 BFGS: 1459 14:51:52 -492.079391 0.351498 BFGS: 1460 14:51:52 -492.079854 0.349555 BFGS: 1461 14:51:52 -492.080314 0.347612 BFGS: 1462 14:51:52 -492.080769 0.345669 BFGS: 1463 14:51:52 -492.081221 0.343726 BFGS: 1464 14:51:53 -492.081668 0.341783 BFGS: 1465 14:51:53 -492.082112 0.339840 BFGS: 1466 14:51:53 -492.082551 0.337897 BFGS: 1467 14:51:53 -492.082987 0.335954 BFGS: 1468 14:51:53 -492.083418 0.334011 BFGS: 1469 14:51:53 -492.083846 0.332068 BFGS: 1470 14:51:53 -492.084270 0.330124 BFGS: 1471 14:51:53 -492.084689 0.328179 BFGS: 1472 14:51:53 -492.085105 0.326234 BFGS: 1473 14:51:54 -492.085517 0.324289 BFGS: 1474 14:51:54 -492.085925 0.322343 BFGS: 1475 14:51:54 -492.086329 0.320396 BFGS: 1476 14:51:54 -492.086729 0.318450 BFGS: 1477 14:51:54 -492.087125 0.316502 BFGS: 1478 14:51:54 -492.087517 0.314555 BFGS: 1479 14:51:54 -492.087905 0.312607 BFGS: 1480 14:51:54 -492.088290 0.310658 BFGS: 1481 14:51:54 -492.088670 0.308708 BFGS: 1482 14:51:54 -492.089046 0.306758 BFGS: 1483 14:51:54 -492.089418 0.304808 BFGS: 1484 14:51:54 -492.089787 0.302857 BFGS: 1485 14:51:55 -492.090151 0.300904 BFGS: 1486 14:51:55 -492.090512 0.298951 BFGS: 1487 14:51:55 -492.090869 0.296997 BFGS: 1488 14:51:55 -492.091222 0.295041 BFGS: 1489 14:51:55 -492.091571 0.293085 BFGS: 1490 14:51:55 -492.091916 0.291128 BFGS: 1491 14:51:55 -492.092257 0.289169 BFGS: 1492 14:51:55 -492.092594 0.287210 BFGS: 1493 14:51:55 -492.092928 0.285249 BFGS: 1494 14:51:55 -492.093257 0.283286 BFGS: 1495 14:51:55 -492.093583 0.281322 BFGS: 1496 14:51:55 -492.093905 0.279357 BFGS: 1497 14:51:55 -492.094223 0.277392 BFGS: 1498 14:51:55 -492.094537 0.275425 BFGS: 1499 14:51:55 -492.094848 0.273455 BFGS: 1500 14:51:56 -492.095155 0.271484 BFGS: 1501 14:51:56 -492.095460 0.269512 BFGS: 1502 14:51:56 -492.095759 0.267640 BFGS: 1503 14:51:56 -492.096054 0.265780 BFGS: 1504 14:51:56 -492.096346 0.263904 BFGS: 1505 14:51:56 -492.096633 0.262019 BFGS: 1506 14:51:56 -492.096918 0.260128 BFGS: 1507 14:51:56 -492.097199 0.258231 BFGS: 1508 14:51:56 -492.097476 0.256328 BFGS: 1509 14:51:56 -492.097750 0.254418 BFGS: 1510 14:51:56 -492.098020 0.252503 BFGS: 1511 14:51:56 -492.098286 0.250584 BFGS: 1512 14:51:56 -492.098550 0.248659 BFGS: 1513 14:51:56 -492.098809 0.246730 BFGS: 1514 14:51:56 -492.099065 0.244795 BFGS: 1515 14:51:56 -492.099318 0.242857 BFGS: 1516 14:51:56 -492.099567 0.240914 BFGS: 1517 14:51:56 -492.099813 0.238967 BFGS: 1518 14:51:56 -492.100055 0.237015 BFGS: 1519 14:51:56 -492.100294 0.235059 BFGS: 1520 14:51:56 -492.100529 0.233099 BFGS: 1521 14:51:57 -492.100761 0.231135 BFGS: 1522 14:51:57 -492.100990 0.229166 BFGS: 1523 14:51:57 -492.101215 0.227193 BFGS: 1524 14:51:57 -492.101437 0.225217 BFGS: 1525 14:51:57 -492.101656 0.223236 BFGS: 1526 14:51:57 -492.101871 0.221250 BFGS: 1527 14:51:57 -492.102083 0.219260 BFGS: 1528 14:51:57 -492.102292 0.217266 BFGS: 1529 14:51:57 -492.102497 0.215268 BFGS: 1530 14:51:57 -492.102699 0.213266 BFGS: 1531 14:51:57 -492.102898 0.211258 BFGS: 1532 14:51:57 -492.103094 0.209247 BFGS: 1533 14:51:57 -492.103287 0.207231 BFGS: 1534 14:51:57 -492.103476 0.205210 BFGS: 1535 14:51:57 -492.103663 0.203185 BFGS: 1536 14:51:57 -492.103846 0.201155 BFGS: 1537 14:51:57 -492.104027 0.199119 BFGS: 1538 14:51:57 -492.104204 0.197080 BFGS: 1539 14:51:57 -492.104378 0.195035 BFGS: 1540 14:51:57 -492.104550 0.192984 BFGS: 1541 14:51:57 -492.104718 0.190929 BFGS: 1542 14:51:58 -492.104883 0.188869 BFGS: 1543 14:51:58 -492.105046 0.186802 BFGS: 1544 14:51:58 -492.105206 0.184731 BFGS: 1545 14:51:58 -492.105363 0.182677 BFGS: 1546 14:51:58 -492.105517 0.180588 BFGS: 1547 14:51:58 -492.105668 0.178499 BFGS: 1548 14:51:58 -492.105816 0.176404 BFGS: 1549 14:51:58 -492.105962 0.174303 BFGS: 1550 14:51:58 -492.106105 0.172196 BFGS: 1551 14:51:58 -492.106246 0.170083 BFGS: 1552 14:51:58 -492.106383 0.167963 BFGS: 1553 14:51:58 -492.106518 0.165837 BFGS: 1554 14:51:58 -492.106651 0.163704 BFGS: 1555 14:51:58 -492.106781 0.161564 BFGS: 1556 14:51:58 -492.106908 0.159419 BFGS: 1557 14:51:58 -492.107033 0.157265 BFGS: 1558 14:51:58 -492.107156 0.155104 BFGS: 1559 14:51:58 -492.107276 0.152936 BFGS: 1560 14:51:58 -492.107393 0.150761 BFGS: 1561 14:51:58 -492.107508 0.148578 BFGS: 1562 14:51:58 -492.107621 0.146387 BFGS: 1563 14:51:59 -492.107731 0.144188 BFGS: 1564 14:51:59 -492.107840 0.141981 BFGS: 1565 14:51:59 -492.107945 0.139766 BFGS: 1566 14:51:59 -492.108049 0.137542 BFGS: 1567 14:51:59 -492.108150 0.135310 BFGS: 1568 14:51:59 -492.108249 0.133069 BFGS: 1569 14:51:59 -492.108346 0.130819 BFGS: 1570 14:51:59 -492.108441 0.128560 BFGS: 1571 14:51:59 -492.108533 0.126293 BFGS: 1572 14:51:59 -492.108623 0.124016 BFGS: 1573 14:51:59 -492.108712 0.121728 BFGS: 1574 14:51:59 -492.108798 0.119432 BFGS: 1575 14:51:59 -492.108882 0.117125 BFGS: 1576 14:51:59 -492.108964 0.114808 BFGS: 1577 14:51:59 -492.109044 0.112480 BFGS: 1578 14:51:59 -492.109122 0.110141 BFGS: 1579 14:51:59 -492.109197 0.107792 BFGS: 1580 14:51:59 -492.109271 0.105431 BFGS: 1581 14:51:59 -492.109343 0.103058 BFGS: 1582 14:51:59 -492.109413 0.100673 BFGS: 1583 14:51:59 -492.109481 0.098277 BFGS: 1584 14:51:59 -492.109547 0.095869 BFGS: 1585 14:52:00 -492.109611 0.093447 BFGS: 1586 14:52:00 -492.109673 0.091012 BFGS: 1587 14:52:00 -492.109733 0.088562 BFGS: 1588 14:52:00 -492.109791 0.086099 BFGS: 1589 14:52:00 -492.109847 0.083622 BFGS: 1590 14:52:00 -492.109901 0.081129 BFGS: 1591 14:52:00 -492.109954 0.078621 BFGS: 1592 14:52:00 -492.110004 0.076095 BFGS: 1593 14:52:00 -492.110052 0.074707 BFGS: 1594 14:52:00 -492.110099 0.073605 BFGS: 1595 14:52:00 -492.110144 0.072451 BFGS: 1596 14:52:00 -492.110186 0.071307 BFGS: 1597 14:52:00 -492.110227 0.070509 BFGS: 1598 14:52:00 -492.110266 0.070740 BFGS: 1599 14:52:00 -492.110303 0.070973 BFGS: 1600 14:52:00 -492.110337 0.071200 BFGS: 1601 14:52:00 -492.110370 0.071425 BFGS: 1602 14:52:00 -492.110401 0.071647 BFGS: 1603 14:52:00 -492.110430 0.071869 BFGS: 1604 14:52:00 -492.110457 0.072090 BFGS: 1605 14:52:01 -492.110482 0.072313 BFGS: 1606 14:52:01 -492.110505 0.072540 BFGS: 1607 14:52:01 -492.110526 0.072772 BFGS: 1608 14:52:01 -492.110545 0.073013 BFGS: 1609 14:52:01 -492.110562 0.073268 BFGS: 1610 14:52:01 -492.110577 0.073544 BFGS: 1611 14:52:01 -492.110591 0.073853 BFGS: 1612 14:52:02 -492.110603 0.076214 BFGS: 1613 14:52:02 -492.110614 0.079813 BFGS: 1614 14:52:02 -492.110625 0.084115 BFGS: 1615 14:52:02 -492.110639 0.088228 BFGS: 1616 14:52:02 -492.110667 0.093806 BFGS: 1617 14:52:02 -492.110687 0.095344 BFGS: 1618 14:52:02 -492.110700 0.094771 BFGS: 1619 14:52:03 -492.110711 0.093234 BFGS: 1620 14:52:03 -492.110719 0.091022 BFGS: 1621 14:52:03 -492.110725 0.088095 BFGS: 1622 14:52:03 -492.110730 0.085261 BFGS: 1623 14:52:03 -492.110735 0.082283 BFGS: 1624 14:52:03 -492.110741 0.079890 BFGS: 1625 14:52:04 -492.110744 0.079672 BFGS: 1626 14:52:04 -492.110745 0.080512 BFGS: 1627 14:52:04 -492.110745 0.081412 BFGS: 1628 14:52:04 -492.110746 0.082121 BFGS: 1629 14:52:04 -492.110746 0.082579 BFGS: 1630 14:52:04 -492.110746 0.082947 BFGS: 1631 14:52:04 -492.110746 0.083100 BFGS: 1632 14:52:05 -492.110746 0.082927 BFGS: 1633 14:52:05 -492.110746 0.082570 BFGS: 1634 14:52:05 -492.110746 0.082282 BFGS: 1635 14:52:05 -492.110746 0.082064 BFGS: 1636 14:52:05 -492.110746 0.081940 BFGS: 1637 14:52:05 -492.110746 0.081835 BFGS: 1638 14:52:05 -492.110746 0.081808 BFGS: 1639 14:52:05 -492.110746 0.081747 BFGS: 1640 14:52:05 -492.110746 0.081729 BFGS: 1641 14:52:05 -492.110746 0.081699 BFGS: 1642 14:52:05 -492.110746 0.081681 BFGS: 1643 14:52:05 -492.110746 0.081670 BFGS: 1644 14:52:06 -492.110746 0.081674 BFGS: 1645 14:52:06 -492.110746 0.081705 BFGS: 1646 14:52:06 -492.110747 0.081779 BFGS: 1647 14:52:06 -492.110747 0.081928 BFGS: 1648 14:52:06 -492.110749 0.082195 BFGS: 1649 14:52:06 -492.110753 0.082645 BFGS: 1650 14:52:06 -492.110765 0.083359 BFGS: 1651 14:52:07 -492.110795 0.084393 BFGS: 1652 14:52:07 -492.110874 0.085644 BFGS: 1653 14:52:07 -492.111051 0.086326 BFGS: 1654 14:52:07 -492.111475 0.090875 BFGS: 1655 14:52:07 -492.112443 0.118734 BFGS: 1656 14:52:07 -492.112988 0.123529 BFGS: 1657 14:52:07 -492.113383 0.120351 BFGS: 1658 14:52:07 -492.113724 0.114632 BFGS: 1659 14:52:07 -492.114031 0.107801 BFGS: 1660 14:52:07 -492.114311 0.100405 BFGS: 1661 14:52:07 -492.114568 0.092751 BFGS: 1662 14:52:07 -492.114802 0.084937 BFGS: 1663 14:52:08 -492.115015 0.077059 BFGS: 1664 14:52:08 -492.115206 0.069142 BFGS: 1665 14:52:08 -492.115376 0.061210 BFGS: 1666 14:52:08 -492.115526 0.053272 BFGS: 1667 14:52:08 -492.115654 0.045357 BFGS: 1668 14:52:08 -492.115762 0.037428 BFGS: 1669 14:52:08 -492.115849 0.029501 BFGS: 1670 14:52:08 -492.115915 0.021599 BFGS: 1671 14:52:08 -492.115961 0.013717 BFGS: 1672 14:52:08 -492.115986 0.005808 BFGS: 1673 14:52:08 -492.115992 0.000017 BFGS: 1674 14:52:08 -492.115992 0.000007 BFGS: 1675 14:52:09 -492.115992 0.000002 BFGS: 1676 14:52:09 -492.115992 0.000001 BFGS: 1677 14:52:09 -492.115992 0.000000 BFGS: 1678 14:52:09 -492.115992 0.000000 BFGS: 1679 14:52:09 -492.115992 0.000000 BFGS: 1680 14:52:09 -492.115992 0.000000 Minimization converged after 1680 steps. Maximum force component: 1.3148864238423825e-08 eV/Angstrom Maximum stress component: 2.410891288876877e-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 = [[1.18331834e-28 1.36743772e-28 9.01997701e-01] [8.03784521e-27 0.00000000e+00 2.24160548e-01] [5.14310745e-26 0.00000000e+00 3.31915753e-01] [0.00000000e+00 2.35541147e-26 1.16281203e-01] [5.97019189e-26 0.00000000e+00 9.05162546e-03] [0.00000000e+00 5.52957627e-26 7.25321105e-01] [0.00000000e+00 8.25590523e-27 5.54704950e-01] [0.00000000e+00 6.45601533e-26 4.40008727e-01] [6.66666667e-01 3.33333333e-01 5.29356219e-01] [6.66666667e-01 3.33333333e-01 4.24382202e-01] [6.66666667e-01 3.33333333e-01 3.17289476e-01] [6.66666667e-01 3.33333333e-01 2.09614812e-01] [6.66666667e-01 3.33333333e-01 6.35478621e-01] [6.66666667e-01 3.33333333e-01 1.01316567e-01] [6.66666667e-01 3.33333333e-01 7.95530561e-01] [6.66666667e-01 3.33333333e-01 9.29458839e-01] [3.33333333e-01 6.66666667e-01 3.03067114e-01] [3.33333333e-01 6.66666667e-01 5.40749628e-01] [3.33333333e-01 6.66666667e-01 1.95426373e-01] [3.33333333e-01 6.66666667e-01 4.11130296e-01] [3.33333333e-01 6.66666667e-01 8.84456292e-02] [3.33333333e-01 6.66666667e-01 7.06568748e-01] [3.33333333e-01 6.66666667e-01 9.18559736e-01] [3.33333333e-01 6.66666667e-01 8.13016743e-01] [0.00000000e+00 0.00000000e+00 6.32333173e-02] [1.26172963e-28 1.70929715e-28 9.54965659e-01] [0.00000000e+00 0.00000000e+00 8.37533151e-01] [0.00000000e+00 0.00000000e+00 6.72175454e-01] [0.00000000e+00 0.00000000e+00 5.01002637e-01] [2.73158711e-29 0.00000000e+00 1.71749078e-01] [9.11899173e-30 2.56394572e-29 3.87446075e-01] [3.24273209e-29 0.00000000e+00 2.79495558e-01] [6.66666667e-01 3.33333333e-01 3.70894416e-01] [6.66666667e-01 3.33333333e-01 2.63471190e-01] [6.66666667e-01 3.33333333e-01 1.55545538e-01] [6.66666667e-01 3.33333333e-01 9.84482406e-01] [6.66666667e-01 3.33333333e-01 8.76687309e-01] [6.66666667e-01 3.33333333e-01 7.40859533e-01] [6.66666667e-01 3.33333333e-01 5.81971607e-01] [6.66666667e-01 3.33333333e-01 4.77096298e-01] [3.33333333e-01 6.66666667e-01 3.34695381e-02] [3.33333333e-01 6.66666667e-01 4.64198294e-01] [3.33333333e-01 6.66666667e-01 1.40499227e-01] [3.33333333e-01 6.66666667e-01 8.65446878e-01] [3.33333333e-01 6.66666667e-01 2.47785050e-01] [3.33333333e-01 6.66666667e-01 7.60791369e-01] [3.33333333e-01 6.66666667e-01 3.55533126e-01] [3.33333333e-01 6.66666667e-01 6.52569722e-01]] cellpar = Cell([[3.4106111524502314, 1.6933999326541673e-17, 3.0823993757187476e-15], [-1.7053055762251157, 2.9536759004523323, 1.800677959680025e-14], [4.2896656524283554e-14, 4.928011257085701e-13, 39.91505058288869]]) forces = [[ 3.15818090e-24 3.62815014e-23 2.93866610e-09] [ 3.49210341e-24 4.01176370e-23 3.24937875e-09] [-3.10837314e-24 -3.57093048e-23 -2.89232032e-09] [ 4.03111152e-24 4.63098165e-23 3.75092217e-09] [ 4.39622468e-24 5.05042734e-23 4.09065752e-09] [-7.54992712e-24 -8.67343258e-23 -7.02515644e-09] [ 7.65634700e-24 8.79568882e-23 7.12417943e-09] [-1.10637653e-25 -1.27101654e-24 -1.02947592e-10] [-2.59461002e-24 -2.98071422e-23 -2.41426719e-09] [ 4.71416568e-25 5.41568118e-24 4.38649949e-10] [ 1.09957481e-24 1.26320266e-23 1.02314697e-09] [ 1.85267904e-24 2.12837640e-23 1.72390539e-09] [-1.51991314e-24 -1.74609158e-23 -1.41426896e-09] [ 6.74003489e-24 7.74302020e-23 6.27155717e-09] [-2.38394072e-24 -2.73869519e-23 -2.21824082e-09] [-2.05294873e-24 -2.35844825e-23 -1.91025499e-09] [ 3.61428035e-24 4.15212180e-23 3.36306358e-09] [-1.14054941e-24 -1.31027469e-23 -1.06127356e-09] [ 9.90150952e-24 1.13749542e-22 9.21328806e-09] [-4.47796667e-24 -5.14433337e-23 -4.16671789e-09] [ 4.34250044e-24 4.98870840e-23 4.04066748e-09] [-6.16238049e-25 -7.07940499e-24 -5.73405363e-10] [-2.41548639e-24 -2.77493518e-23 -2.24759385e-09] [ 1.17228506e-24 1.34673292e-23 1.09080337e-09] [-1.41310685e-23 -1.62339143e-22 -1.31488642e-08] [-3.34902039e-24 -3.84738847e-23 -3.11624096e-09] [-3.98182367e-26 -4.57435927e-25 -3.70506016e-11] [ 6.60548309e-24 7.58844573e-23 6.14635762e-09] [-1.29964871e-24 -1.49304957e-23 -1.20931439e-09] [-1.90150758e-24 -2.18447112e-23 -1.76934002e-09] [-2.64406119e-24 -3.03752422e-23 -2.46028117e-09] [-1.94008724e-25 -2.22879183e-24 -1.80523814e-10] [-3.54244838e-24 -4.06960050e-23 -3.29622441e-09] [-1.08095956e-25 -1.24181727e-24 -1.00582561e-10] [-3.27179634e-24 -3.75867270e-23 -3.04438450e-09] [ 2.09347725e-24 2.40503504e-23 1.94798654e-09] [-4.72672545e-26 -5.43010997e-25 -4.39818626e-11] [ 3.10390584e-24 3.56565658e-23 2.88805671e-09] [ 1.71259461e-25 1.96730994e-24 1.59345764e-10] [ 4.41228374e-24 5.06887615e-23 4.10560036e-09] [-1.15078676e-24 -1.32203546e-23 -1.07079935e-09] [ 1.35398113e-24 1.55546721e-23 1.25987034e-09] [-3.16888108e-24 -3.64044262e-23 -2.94862255e-09] [ 1.31813682e-26 1.51428890e-25 1.22651745e-11] [-9.67401023e-24 -1.11136007e-22 -9.00160150e-09] [ 1.55155592e-24 1.78244313e-23 1.44371236e-09] [ 1.05414207e-24 1.21100907e-23 9.80872112e-10] [ 2.05587892e-25 2.36181448e-24 1.91298151e-10]] stress = [-1.80729614e-12 -1.80729614e-12 -2.41089129e-11 1.91377833e-25 7.26417233e-27 5.28228945e-28] energy per atom = -10.252416499263418 =============================================== ==== 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. 0.03127374] [0. 0. 0.7812468 ] [0. 0. 0.69789396] [0. 0. 0.90627439] [0. 0. 0.57291696] [0. 0. 0.44791478] [0. 0. 0.2812483 ] [0. 0. 0.15624833] [0.33333333 0.66666667 0.989557 ] [0.33333333 0.66666667 0.82291647] [0.33333333 0.66666667 0.07291459] [0.33333333 0.66666667 0.65624961] [0.33333333 0.66666667 0.19791602] [0.33333333 0.66666667 0.53124833] [0.33333333 0.66666667 0.32289214] [0.33333333 0.66666667 0.40624518] [0.66666667 0.33333333 0.73960443] [0.66666667 0.33333333 0.36460291] [0.66666667 0.33333333 0.48957808] [0.66666667 0.33333333 0.23957941] [0.66666667 0.33333333 0.61458008] [0.66666667 0.33333333 0.94791538] [0.66666667 0.33333333 0.11457915] [0.66666667 0.33333333 0.86455732] [0. 0. 0.54167563] [0. 0. 0.41667704] [0. 0. 0.24999914] [0. 0. 0.66666995] [0. 0. 0.12500075] [0. 0. 0. ] [0. 0. 0.75000124] [0. 0. 0.87500004] [0.33333333 0.66666667 0.37500299] [0.33333333 0.66666667 0.95832776] [0.33333333 0.66666667 0.79166883] [0.33333333 0.66666667 0.62499875] [0.33333333 0.66666667 0.5000005 ] [0.33333333 0.66666667 0.29166448] [0.33333333 0.66666667 0.16666975] [0.33333333 0.66666667 0.0416718 ] [0.66666667 0.33333333 0.33333775] [0.66666667 0.33333333 0.45833696] [0.66666667 0.33333333 0.08333564] [0.66666667 0.33333333 0.5833352 ] [0.66666667 0.33333333 0.20833529] [0.66666667 0.33333333 0.70833691] [0.66666667 0.33333333 0.8333298 ] [0.66666667 0.33333333 0.9166688 ]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 74.4764]] ========================================= Step Time Energy fmax BFGS: 0 14:52:20 -139.426241 3.225843 BFGS: 1 14:52:21 -139.868158 3.215253 BFGS: 2 14:52:21 -140.345990 3.203299 BFGS: 3 14:52:22 -140.822023 3.190830 BFGS: 4 14:52:22 -141.296166 3.177820 BFGS: 5 14:52:22 -141.768326 3.164247 BFGS: 6 14:52:23 -142.238408 3.150088 BFGS: 7 14:52:23 -142.706317 3.135323 BFGS: 8 14:52:24 -143.171956 3.119934 BFGS: 9 14:52:24 -143.635224 3.103902 BFGS: 10 14:52:24 -144.096022 3.087211 BFGS: 11 14:52:25 -144.554247 3.069844 BFGS: 12 14:52:25 -145.009795 3.051786 BFGS: 13 14:52:25 -145.462559 3.033019 BFGS: 14 14:52:26 -145.912432 3.013528 BFGS: 15 14:52:26 -146.360551 3.007401 BFGS: 16 14:52:26 -146.808362 2.994146 BFGS: 17 14:52:27 -147.252751 2.972532 BFGS: 18 14:52:27 -147.693829 2.951594 BFGS: 19 14:52:27 -148.131487 2.929025 BFGS: 20 14:52:27 -148.565539 2.905144 BFGS: 21 14:52:27 -148.995888 2.880377 BFGS: 22 14:52:27 -149.422415 2.854726 BFGS: 23 14:52:27 -149.844993 2.828184 BFGS: 24 14:52:27 -150.263493 2.800741 BFGS: 25 14:52:27 -150.677781 2.772383 BFGS: 26 14:52:27 -151.087722 2.743095 BFGS: 27 14:52:27 -151.493174 2.712858 BFGS: 28 14:52:27 -151.893995 2.681655 BFGS: 29 14:52:28 -152.290038 2.649465 BFGS: 30 14:52:28 -152.681155 2.616271 BFGS: 31 14:52:28 -153.067193 2.582051 BFGS: 32 14:52:28 -153.447996 2.546784 BFGS: 33 14:52:28 -153.823407 2.510450 BFGS: 34 14:52:28 -154.193264 2.473027 BFGS: 35 14:52:28 -154.557401 2.434493 BFGS: 36 14:52:28 -154.915651 2.394827 BFGS: 37 14:52:28 -155.267863 2.354280 BFGS: 38 14:52:28 -155.613843 2.312282 BFGS: 39 14:52:28 -155.953411 2.269082 BFGS: 40 14:52:28 -156.286385 2.224657 BFGS: 41 14:52:28 -156.612579 2.178982 BFGS: 42 14:52:28 -156.931805 2.132032 BFGS: 43 14:52:28 -157.243870 2.083783 BFGS: 44 14:52:28 -157.548576 2.034208 BFGS: 45 14:52:28 -157.845724 1.983283 BFGS: 46 14:52:28 -158.135110 1.930980 BFGS: 47 14:52:29 -158.416525 1.877273 BFGS: 48 14:52:29 -158.689757 1.822136 BFGS: 49 14:52:29 -158.954608 1.766302 BFGS: 50 14:52:29 -159.210973 1.708544 BFGS: 51 14:52:29 -159.458514 1.649066 BFGS: 52 14:52:29 -159.696976 1.587971 BFGS: 53 14:52:29 -159.926133 1.525284 BFGS: 54 14:52:29 -160.145749 1.460991 BFGS: 55 14:52:29 -160.355585 1.395068 BFGS: 56 14:52:29 -160.555395 1.327486 BFGS: 57 14:52:29 -160.744929 1.258216 BFGS: 58 14:52:29 -160.923935 1.187228 BFGS: 59 14:52:29 -161.092155 1.114493 BFGS: 60 14:52:29 -161.249326 1.039981 BFGS: 61 14:52:29 -161.395185 0.963665 BFGS: 62 14:52:29 -161.529461 0.885515 BFGS: 63 14:52:29 -161.651882 0.805506 BFGS: 64 14:52:29 -161.762224 0.724039 BFGS: 65 14:52:29 -161.860218 0.640414 BFGS: 66 14:52:29 -161.945522 0.554680 BFGS: 67 14:52:29 -162.017856 0.467008 BFGS: 68 14:52:29 -162.076939 0.377394 BFGS: 69 14:52:29 -162.122497 0.285852 BFGS: 70 14:52:29 -162.154268 0.192436 BFGS: 71 14:52:29 -162.172016 0.097302 BFGS: 72 14:52:29 -162.176039 0.023557 BFGS: 73 14:52:29 -162.176060 0.025074 BFGS: 74 14:52:29 -162.176280 0.036858 BFGS: 75 14:52:29 -162.176621 0.050048 BFGS: 76 14:52:30 -162.177382 0.072047 BFGS: 77 14:52:30 -162.178730 0.101207 BFGS: 78 14:52:30 -162.180244 0.126632 BFGS: 79 14:52:30 -162.181873 0.152246 BFGS: 80 14:52:30 -162.183934 0.177639 BFGS: 81 14:52:30 -162.186656 0.202492 BFGS: 82 14:52:30 -162.190188 0.226372 BFGS: 83 14:52:30 -162.194728 0.252566 BFGS: 84 14:52:30 -162.200509 0.280220 BFGS: 85 14:52:30 -162.207770 0.309689 BFGS: 86 14:52:30 -162.216771 0.341257 BFGS: 87 14:52:30 -162.227751 0.374435 BFGS: 88 14:52:30 -162.240954 0.410126 BFGS: 89 14:52:30 -162.256596 0.445695 BFGS: 90 14:52:30 -162.274928 0.482922 BFGS: 91 14:52:30 -162.296152 0.521055 BFGS: 92 14:52:30 -162.320530 0.560618 BFGS: 93 14:52:30 -162.348299 0.600861 BFGS: 94 14:52:30 -162.379749 0.642412 BFGS: 95 14:52:30 -162.415140 0.685174 BFGS: 96 14:52:30 -162.454803 0.728609 BFGS: 97 14:52:30 -162.499136 0.773278 BFGS: 98 14:52:30 -162.548557 0.819164 BFGS: 99 14:52:30 -162.603599 0.866373 BFGS: 100 14:52:30 -162.664911 0.914976 BFGS: 101 14:52:30 -162.733334 0.965268 BFGS: 102 14:52:30 -162.809935 1.017162 BFGS: 103 14:52:30 -162.896259 1.071793 BFGS: 104 14:52:30 -162.994399 1.128021 BFGS: 105 14:52:31 -163.107342 1.187084 BFGS: 106 14:52:31 -163.239579 1.249356 BFGS: 107 14:52:31 -163.398200 1.316022 BFGS: 108 14:52:31 -163.594566 1.534494 BFGS: 109 14:52:31 -163.847895 1.998265 BFGS: 110 14:52:31 -164.192191 2.618623 BFGS: 111 14:52:31 -164.664197 3.435507 BFGS: 112 14:52:31 -165.187634 4.254807 BFGS: 113 14:52:31 -165.757760 5.023944 BFGS: 114 14:52:31 -166.369591 5.706325 BFGS: 115 14:52:31 -167.016084 6.280734 BFGS: 116 14:52:31 -167.690521 6.741557 BFGS: 117 14:52:31 -168.387333 7.095519 BFGS: 118 14:52:31 -169.102851 7.356282 BFGS: 119 14:52:31 -169.835733 7.535537 BFGS: 120 14:52:31 -170.587622 7.642422 BFGS: 121 14:52:31 -171.364416 7.679336 BFGS: 122 14:52:31 -172.175350 7.639115 BFGS: 123 14:52:31 -172.951242 7.474126 BFGS: 124 14:52:31 -173.740699 7.242438 BFGS: 125 14:52:31 -174.542023 6.952477 BFGS: 126 14:52:31 -175.351792 6.591680 BFGS: 127 14:52:31 -176.167352 6.175084 BFGS: 128 14:52:31 -176.984031 6.294194 BFGS: 129 14:52:31 -177.794210 6.543557 BFGS: 130 14:52:32 -178.595325 6.726921 BFGS: 131 14:52:32 -179.383341 6.846335 BFGS: 132 14:52:32 -180.145413 6.904428 BFGS: 133 14:52:32 -180.861103 6.893823 BFGS: 134 14:52:32 -181.534281 6.816435 BFGS: 135 14:52:32 -182.169277 6.671290 BFGS: 136 14:52:32 -182.771375 6.462628 BFGS: 137 14:52:32 -183.346757 6.191973 BFGS: 138 14:52:32 -183.902016 5.869779 BFGS: 139 14:52:32 -184.443551 5.505874 BFGS: 140 14:52:32 -184.951796 5.134379 BFGS: 141 14:52:32 -185.387674 4.801931 BFGS: 142 14:52:32 -185.773719 4.509843 BFGS: 143 14:52:32 -186.124816 4.252900 BFGS: 144 14:52:32 -186.450771 4.024636 BFGS: 145 14:52:32 -186.757933 3.820797 BFGS: 146 14:52:32 -187.050825 3.652426 BFGS: 147 14:52:32 -187.332640 3.483857 BFGS: 148 14:52:32 -187.605208 3.328925 BFGS: 149 14:52:32 -187.870211 3.185279 BFGS: 150 14:52:32 -188.128558 3.052909 BFGS: 151 14:52:32 -188.381084 2.926940 BFGS: 152 14:52:32 -188.628292 2.812726 BFGS: 153 14:52:32 -188.870637 2.819412 BFGS: 154 14:52:33 -189.108362 2.824994 BFGS: 155 14:52:33 -189.341829 2.830270 BFGS: 156 14:52:33 -189.571227 2.837422 BFGS: 157 14:52:33 -189.796622 2.843388 BFGS: 158 14:52:33 -190.018319 2.849502 BFGS: 159 14:52:33 -190.236452 2.856443 BFGS: 160 14:52:33 -190.451196 2.863474 BFGS: 161 14:52:33 -190.662845 2.871406 BFGS: 162 14:52:33 -190.871695 2.879679 BFGS: 163 14:52:33 -191.078008 2.888726 BFGS: 164 14:52:33 -191.282103 2.898307 BFGS: 165 14:52:33 -191.484341 2.908598 BFGS: 166 14:52:33 -191.685105 2.919969 BFGS: 167 14:52:33 -191.884844 2.932389 BFGS: 168 14:52:33 -192.083949 2.944968 BFGS: 169 14:52:33 -192.282797 2.958738 BFGS: 170 14:52:33 -192.481801 2.973572 BFGS: 171 14:52:33 -192.681294 2.988285 BFGS: 172 14:52:33 -192.881544 3.006011 BFGS: 173 14:52:33 -193.093966 3.028513 BFGS: 174 14:52:33 -193.353221 3.066177 BFGS: 175 14:52:33 -193.623485 3.094391 BFGS: 176 14:52:33 -193.947391 3.127631 BFGS: 177 14:52:33 -194.264165 3.153145 BFGS: 178 14:52:34 -194.708971 3.192114 BFGS: 179 14:52:34 -195.119472 3.292008 BFGS: 180 14:52:34 -195.732852 3.915838 BFGS: 181 14:52:34 -196.340251 4.437120 BFGS: 182 14:52:34 -197.037809 4.953243 BFGS: 183 14:52:34 -197.768521 5.367271 BFGS: 184 14:52:34 -198.508771 5.661481 BFGS: 185 14:52:34 -199.262841 5.826012 BFGS: 186 14:52:34 -200.029016 5.850041 BFGS: 187 14:52:34 -200.812045 5.721750 BFGS: 188 14:52:34 -201.673116 5.472741 BFGS: 189 14:52:34 -202.532843 5.023252 BFGS: 190 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BFGS: 514 14:52:54 -450.437244 1.000461 BFGS: 515 14:52:54 -450.444880 1.036067 BFGS: 516 14:52:54 -450.451774 1.036265 BFGS: 517 14:52:54 -450.458750 0.990537 BFGS: 518 14:52:55 -450.466276 0.917606 BFGS: 519 14:52:55 -450.474353 0.812105 BFGS: 520 14:52:55 -450.483005 0.714282 BFGS: 521 14:52:55 -450.492114 0.620031 BFGS: 522 14:52:55 -450.501185 0.580215 BFGS: 523 14:52:55 -450.509577 0.566518 BFGS: 524 14:52:55 -450.517145 0.602053 BFGS: 525 14:52:55 -450.523414 0.618227 BFGS: 526 14:52:55 -450.528232 0.621661 BFGS: 527 14:52:55 -450.531928 0.570702 BFGS: 528 14:52:55 -450.534878 0.500911 BFGS: 529 14:52:55 -450.537092 0.421864 BFGS: 530 14:52:55 -450.538967 0.366787 BFGS: 531 14:52:55 -450.540920 0.329555 BFGS: 532 14:52:55 -450.543147 0.325333 BFGS: 533 14:52:55 -450.545226 0.354495 BFGS: 534 14:52:55 -450.546635 0.400294 BFGS: 535 14:52:55 -450.547498 0.431350 BFGS: 536 14:52:55 -450.548281 0.445409 BFGS: 537 14:52:55 -450.549221 0.437003 BFGS: 538 14:52:55 -450.550185 0.399847 BFGS: 539 14:52:56 -450.550913 0.346812 BFGS: 540 14:52:56 -450.551376 0.302253 BFGS: 541 14:52:56 -450.551742 0.270447 BFGS: 542 14:52:56 -450.552133 0.248238 BFGS: 543 14:52:56 -450.552578 0.237572 BFGS: 544 14:52:56 -450.553041 0.240690 BFGS: 545 14:52:56 -450.553463 0.253201 BFGS: 546 14:52:56 -450.553818 0.265517 BFGS: 547 14:52:56 -450.554133 0.270355 BFGS: 548 14:52:56 -450.554445 0.265394 BFGS: 549 14:52:56 -450.554754 0.251801 BFGS: 550 14:52:56 -450.555015 0.236224 BFGS: 551 14:52:56 -450.555203 0.226584 BFGS: 552 14:52:56 -450.555346 0.224370 BFGS: 553 14:52:56 -450.555479 0.227020 BFGS: 554 14:52:56 -450.555619 0.231673 BFGS: 555 14:52:56 -450.555763 0.234791 BFGS: 556 14:52:56 -450.555912 0.233487 BFGS: 557 14:52:56 -450.556075 0.226569 BFGS: 558 14:52:56 -450.556255 0.214702 BFGS: 559 14:52:56 -450.556450 0.200663 BFGS: 560 14:52:57 -450.556665 0.187735 BFGS: 561 14:52:57 -450.556897 0.178661 BFGS: 562 14:52:57 -450.557131 0.174834 BFGS: 563 14:52:57 -450.557323 0.175175 BFGS: 564 14:52:57 -450.557457 0.175936 BFGS: 565 14:52:57 -450.557560 0.174278 BFGS: 566 14:52:57 -450.557664 0.169076 BFGS: 567 14:52:57 -450.557783 0.159893 BFGS: 568 14:52:57 -450.557914 0.148104 BFGS: 569 14:52:57 -450.558052 0.136405 BFGS: 570 14:52:57 -450.558193 0.131101 BFGS: 571 14:52:57 -450.558326 0.134706 BFGS: 572 14:52:57 -450.558435 0.131317 BFGS: 573 14:52:57 -450.558515 0.124969 BFGS: 574 14:52:57 -450.558578 0.128536 BFGS: 575 14:52:57 -450.558632 0.132085 BFGS: 576 14:52:57 -450.558680 0.135225 BFGS: 577 14:52:57 -450.558718 0.137688 BFGS: 578 14:52:57 -450.558750 0.139686 BFGS: 579 14:52:57 -450.558781 0.141535 BFGS: 580 14:52:58 -450.558814 0.143345 BFGS: 581 14:52:58 -450.558849 0.145035 BFGS: 582 14:52:58 -450.558887 0.146477 BFGS: 583 14:52:58 -450.558926 0.147473 BFGS: 584 14:52:58 -450.558962 0.147720 BFGS: 585 14:52:58 -450.558989 0.147073 BFGS: 586 14:52:58 -450.559008 0.145649 BFGS: 587 14:52:58 -450.559026 0.143336 BFGS: 588 14:52:58 -450.559048 0.139538 BFGS: 589 14:52:58 -450.559078 0.133634 BFGS: 590 14:52:58 -450.559116 0.125576 BFGS: 591 14:52:58 -450.559161 0.117624 BFGS: 592 14:52:58 -450.559209 0.111882 BFGS: 593 14:52:58 -450.559253 0.106019 BFGS: 594 14:52:58 -450.559289 0.103262 BFGS: 595 14:52:58 -450.559319 0.104488 BFGS: 596 14:52:58 -450.559347 0.107589 BFGS: 597 14:52:58 -450.559376 0.111411 BFGS: 598 14:52:58 -450.559405 0.113559 BFGS: 599 14:52:58 -450.559428 0.113155 BFGS: 600 14:52:58 -450.559440 0.113892 BFGS: 601 14:52:59 -450.559446 0.114411 BFGS: 602 14:52:59 -450.559451 0.115041 BFGS: 603 14:52:59 -450.559459 0.116039 BFGS: 604 14:52:59 -450.559474 0.117495 BFGS: 605 14:52:59 -450.559499 0.119074 BFGS: 606 14:52:59 -450.559528 0.119658 BFGS: 607 14:52:59 -450.559550 0.121223 BFGS: 608 14:52:59 -450.559560 0.119500 BFGS: 609 14:52:59 -450.559567 0.116704 BFGS: 610 14:52:59 -450.559578 0.116612 BFGS: 611 14:52:59 -450.559594 0.118197 BFGS: 612 14:52:59 -450.559611 0.121544 BFGS: 613 14:52:59 -450.559625 0.124999 BFGS: 614 14:52:59 -450.559636 0.126938 BFGS: 615 14:52:59 -450.559646 0.127108 BFGS: 616 14:52:59 -450.559656 0.125287 BFGS: 617 14:52:59 -450.559665 0.121992 BFGS: 618 14:52:59 -450.559672 0.118582 BFGS: 619 14:52:59 -450.559679 0.115470 BFGS: 620 14:53:00 -450.559687 0.112508 BFGS: 621 14:53:00 -450.559696 0.113886 BFGS: 622 14:53:00 -450.559701 0.118741 BFGS: 623 14:53:00 -450.559704 0.122759 BFGS: 624 14:53:00 -450.559705 0.124733 BFGS: 625 14:53:00 -450.559706 0.125484 BFGS: 626 14:53:00 -450.559706 0.125064 BFGS: 627 14:53:00 -450.559707 0.123995 BFGS: 628 14:53:00 -450.559707 0.122980 BFGS: 629 14:53:00 -450.559707 0.122229 BFGS: 630 14:53:00 -450.559707 0.121813 BFGS: 631 14:53:00 -450.559707 0.121592 BFGS: 632 14:53:00 -450.559707 0.121541 BFGS: 633 14:53:00 -450.559707 0.121559 BFGS: 634 14:53:00 -450.559707 0.121600 BFGS: 635 14:53:00 -450.559707 0.121676 BFGS: 636 14:53:00 -450.559707 0.121687 BFGS: 637 14:53:00 -450.559707 0.121697 BFGS: 638 14:53:00 -450.559707 0.121698 BFGS: 639 14:53:00 -450.559707 0.121696 BFGS: 640 14:53:00 -450.559707 0.121695 BFGS: 641 14:53:01 -450.559707 0.121694 BFGS: 642 14:53:01 -450.559707 0.121693 BFGS: 643 14:53:01 -450.559707 0.121693 BFGS: 644 14:53:01 -450.559707 0.121693 BFGS: 645 14:53:01 -450.559707 0.121693 BFGS: 646 14:53:01 -450.559707 0.121693 BFGS: 647 14:53:01 -450.559707 0.121694 BFGS: 648 14:53:01 -450.559707 0.121695 BFGS: 649 14:53:01 -450.559707 0.121696 BFGS: 650 14:53:01 -450.559707 0.121697 BFGS: 651 14:53:01 -450.559707 0.121694 BFGS: 652 14:53:01 -450.559708 0.121680 BFGS: 653 14:53:01 -450.559709 0.121633 BFGS: 654 14:53:01 -450.559713 0.121491 BFGS: 655 14:53:01 -450.559722 0.121091 BFGS: 656 14:53:01 -450.559745 0.120003 BFGS: 657 14:53:01 -450.559806 0.117133 BFGS: 658 14:53:01 -450.559955 0.109861 BFGS: 659 14:53:01 -450.560293 0.127829 BFGS: 660 14:53:01 -450.560917 0.139234 BFGS: 661 14:53:01 -450.561664 0.106508 BFGS: 662 14:53:01 -450.562086 0.042326 BFGS: 663 14:53:02 -450.562173 0.006916 BFGS: 664 14:53:02 -450.562178 0.000830 BFGS: 665 14:53:02 -450.562178 0.000093 BFGS: 666 14:53:02 -450.562178 0.000008 BFGS: 667 14:53:02 -450.562178 0.000003 BFGS: 668 14:53:02 -450.562178 0.000001 BFGS: 669 14:53:02 -450.562178 0.000000 BFGS: 670 14:53:02 -450.562178 0.000000 BFGS: 671 14:53:02 -450.562178 0.000000 BFGS: 672 14:53:02 -450.562178 0.000000 BFGS: 673 14:53:02 -450.562178 0.000000 Minimization converged after 673 steps. Maximum force component: 1.4112773137674261e-08 eV/Angstrom Maximum stress component: 1.5757703565128487e-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 9.95921264e-01] [7.64630186e-29 1.54318156e-28 8.00162831e-01] [1.27438364e-28 2.57196927e-28 6.99868684e-01] [0.00000000e+00 0.00000000e+00 8.97455511e-01] [1.88611080e-28 3.77222160e-28 6.01352679e-01] [0.00000000e+00 0.00000000e+00 4.27624749e-01] [0.00000000e+00 0.00000000e+00 3.30965150e-01] [0.00000000e+00 0.00000000e+00 1.89535633e-01] [3.33333333e-01 6.66666667e-01 9.81875482e-01] [3.33333333e-01 6.66666667e-01 8.26023041e-01] [3.33333333e-01 6.66666667e-01 7.91919458e-02] [3.33333333e-01 6.66666667e-01 6.90155993e-01] [3.33333333e-01 6.66666667e-01 1.77650146e-01] [3.33333333e-01 6.66666667e-01 5.39454451e-01] [3.33333333e-01 6.66666667e-01 3.44579088e-01] [3.33333333e-01 6.66666667e-01 4.43237380e-01] [6.66666667e-01 3.33333333e-01 7.15376841e-01] [6.66666667e-01 3.33333333e-01 3.58184598e-01] [6.66666667e-01 3.33333333e-01 5.20787363e-01] [6.66666667e-01 3.33333333e-01 2.60471269e-01] [6.66666667e-01 3.33333333e-01 6.18529928e-01] [6.66666667e-01 3.33333333e-01 7.80134755e-03] [6.66666667e-01 3.33333333e-01 1.63521812e-01] [6.66666667e-01 3.33333333e-01 8.14141765e-01] [0.00000000e+00 0.00000000e+00 5.52239135e-01] [0.00000000e+00 0.00000000e+00 3.78599113e-01] [7.31334851e-29 1.45744926e-28 2.79151275e-01] [1.55223228e-29 3.42929237e-29 6.51039231e-01] [1.07745436e-29 2.14330773e-29 1.41465376e-01] [0.00000000e+00 0.00000000e+00 9.46601707e-01] [7.59989789e-29 1.54318156e-28 7.47423484e-01] [0.00000000e+00 0.00000000e+00 8.48673834e-01] [3.33333333e-01 6.66666667e-01 3.95080047e-01] [3.33333333e-01 6.66666667e-01 9.23104446e-01] [3.33333333e-01 6.66666667e-01 7.78037959e-01] [3.33333333e-01 6.66666667e-01 6.35722541e-01] [3.33333333e-01 6.66666667e-01 4.91782151e-01] [3.33333333e-01 6.66666667e-01 2.94367392e-01] [3.33333333e-01 6.66666667e-01 1.28334238e-01] [3.33333333e-01 6.66666667e-01 3.04116657e-02] [6.66666667e-01 3.33333333e-01 3.10447235e-01] [6.66666667e-01 3.33333333e-01 4.65400211e-01] [6.66666667e-01 3.33333333e-01 1.04844722e-01] [6.66666667e-01 3.33333333e-01 5.70745273e-01] [6.66666667e-01 3.33333333e-01 2.11951857e-01] [6.66666667e-01 3.33333333e-01 6.67875416e-01] [6.66666667e-01 3.33333333e-01 7.65032364e-01] [6.66666667e-01 3.33333333e-01 9.59746448e-01]] cellpar = Cell([[3.3999713609603264, 4.1024846633264103e-17, -1.5326386013572171e-16], [-1.6999856804801632, 2.9444615707311703, -1.9550134565939154e-14], [-3.132841523243337e-15, -4.3677591100051976e-13, 43.81001264789165]]) forces = [[-3.40741486e-26 -4.73451134e-24 4.74896482e-10] [-7.14866189e-25 -9.96655364e-23 9.99677020e-09] [ 7.56740113e-25 1.05535641e-22 -1.05855405e-08] [-6.01961795e-25 -8.39245808e-23 8.41790230e-09] [ 1.69310400e-25 2.36049936e-23 -2.36765592e-09] [ 3.32936054e-25 4.64013751e-23 -4.65421540e-09] [ 4.02303632e-25 5.60885490e-23 -5.62585981e-09] [-3.85733762e-25 -5.37784034e-23 5.39414486e-09] [ 2.57538427e-26 3.59056084e-24 -3.60144669e-10] [-1.18816997e-25 -1.65813353e-23 1.66315072e-09] [ 1.50177419e-26 2.09575701e-24 -2.10209849e-10] [ 1.53844018e-25 2.14165873e-23 -2.14817168e-09] [-1.04350138e-25 -1.45804419e-23 1.46244480e-09] [ 1.58815366e-25 2.21417923e-23 -2.22089217e-09] [ 4.45194703e-25 6.20603784e-23 -6.22485328e-09] [ 4.42359044e-26 6.16730125e-24 -6.18599925e-10] [-4.32180613e-25 -6.02539515e-23 6.04366292e-09] [-2.14141161e-25 -2.98592175e-23 2.99497446e-09] [-7.17006295e-25 -9.99598933e-23 1.00262976e-08] [ 1.43117274e-25 1.99531885e-23 -2.00136825e-09] [ 4.36015219e-25 6.07925797e-23 -6.09768655e-09] [-1.17869283e-26 -1.64331528e-24 1.64829747e-10] [-7.19894536e-26 -1.00366581e-23 1.00670872e-09] [ 1.00928621e-24 1.40701055e-22 -1.41127731e-08] [ 1.76963936e-26 2.48325743e-24 -2.49068676e-10] [-6.66628538e-25 -9.29483447e-23 9.32300954e-09] [-1.34075392e-25 -1.86905891e-23 1.87472552e-09] [-3.85347969e-25 -5.37165900e-23 5.38794974e-09] [ 4.81405497e-25 6.71168085e-23 -6.73202930e-09] [ 2.02348971e-25 2.82116786e-23 -2.82972107e-09] [-2.13778470e-25 -2.98046631e-23 2.98950248e-09] [ 8.84588822e-25 1.23329000e-22 -1.23702908e-08] [-1.89989223e-25 -2.64880031e-23 2.65683093e-09] [ 1.44985596e-25 2.02136671e-23 -2.02749509e-09] [-3.69759843e-25 -5.15513444e-23 5.17076376e-09] [-2.02782649e-25 -2.82796696e-23 2.83653581e-09] [ 8.53058191e-26 1.18922018e-23 -1.19282627e-09] [ 1.09940545e-25 1.53197136e-23 -1.53662095e-09] [ 2.85689592e-25 3.98384271e-23 -3.99591594e-09] [ 3.91972507e-26 5.46481996e-24 -5.48138818e-10] [-1.12846592e-25 -1.57333957e-23 1.57810961e-09] [ 6.78640897e-27 9.45652044e-25 -9.48519068e-11] [-7.37054102e-26 -1.02738874e-23 1.03050481e-09] [ 3.16567984e-25 4.41354178e-23 -4.42692274e-09] [-1.74904250e-25 -2.43848795e-23 2.44588095e-09] [ 2.15162177e-25 2.99960691e-23 -3.00870235e-09] [-8.12172943e-25 -1.13232143e-22 1.13575439e-08] [-1.38973269e-25 -1.93754378e-23 1.94341802e-09]] stress = [-1.57577036e-11 -1.57577036e-11 1.38186794e-11 -4.00646626e-26 -4.36761764e-26 1.23783261e-27] energy per atom = -9.386712050067345 =============================================== 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