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 16:57:28 -139.416394 3.236134 BFGS: 1 16:57:28 -139.859044 3.225062 BFGS: 2 16:57:28 -140.336218 3.212777 BFGS: 3 16:57:28 -140.811652 3.200094 BFGS: 4 16:57:29 -141.285243 3.186962 BFGS: 5 16:57:29 -141.756886 3.173335 BFGS: 6 16:57:29 -142.226479 3.159175 BFGS: 7 16:57:29 -142.693920 3.144449 BFGS: 8 16:57:29 -143.159108 3.129130 BFGS: 9 16:57:30 -143.621942 3.113191 BFGS: 10 16:57:30 -144.082317 3.096612 BFGS: 11 16:57:30 -144.540132 3.079372 BFGS: 12 16:57:30 -144.995280 3.061451 BFGS: 13 16:57:30 -145.447655 3.042832 BFGS: 14 16:57:31 -145.897150 3.023499 BFGS: 15 16:57:31 -146.344630 3.012105 BFGS: 16 16:57:31 -146.792219 3.002246 BFGS: 17 16:57:31 -147.236232 2.980781 BFGS: 18 16:57:31 -147.676937 2.959020 BFGS: 19 16:57:32 -148.114344 2.938480 BFGS: 20 16:57:32 -148.548078 2.914905 BFGS: 21 16:57:32 -148.978110 2.890404 BFGS: 22 16:57:33 -149.404326 2.864995 BFGS: 23 16:57:33 -149.826607 2.838685 BFGS: 24 16:57:34 -150.244825 2.811471 BFGS: 25 16:57:34 -150.658849 2.783343 BFGS: 26 16:57:35 -151.068545 2.754289 BFGS: 27 16:57:35 -151.473774 2.724293 BFGS: 28 16:57:35 -151.874393 2.693339 BFGS: 29 16:57:35 -152.270259 2.661407 BFGS: 30 16:57:35 -152.661224 2.628480 BFGS: 31 16:57:35 -153.047137 2.594537 BFGS: 32 16:57:36 -153.427843 2.559558 BFGS: 33 16:57:36 -153.803187 2.523524 BFGS: 34 16:57:36 -154.173008 2.486413 BFGS: 35 16:57:36 -154.537142 2.448204 BFGS: 36 16:57:36 -154.895424 2.408875 BFGS: 37 16:57:36 -155.247701 2.368747 BFGS: 38 16:57:36 -155.593800 2.327185 BFGS: 39 16:57:36 -155.933527 2.284369 BFGS: 40 16:57:36 -156.266702 2.240343 BFGS: 41 16:57:36 -156.593144 2.195084 BFGS: 42 16:57:36 -156.912665 2.148570 BFGS: 43 16:57:36 -157.225075 2.100774 BFGS: 44 16:57:36 -157.530181 2.051674 BFGS: 45 16:57:36 -157.827785 2.001244 BFGS: 46 16:57:37 -158.117686 1.949459 BFGS: 47 16:57:37 -158.399679 1.896294 BFGS: 48 16:57:37 -158.673556 1.841723 BFGS: 49 16:57:37 -158.939117 1.786193 BFGS: 50 16:57:37 -159.196260 1.729779 BFGS: 51 16:57:37 -159.444760 1.671088 BFGS: 52 16:57:38 -159.684257 1.610720 BFGS: 53 16:57:38 -159.914536 1.548768 BFGS: 54 16:57:38 -160.135369 1.485240 BFGS: 55 16:57:38 -160.346522 1.420119 BFGS: 56 16:57:38 -160.547758 1.353381 BFGS: 57 16:57:38 -160.738833 1.285000 BFGS: 58 16:57:38 -160.919503 1.214950 BFGS: 59 16:57:38 -161.089518 1.143205 BFGS: 60 16:57:39 -161.248625 1.069742 BFGS: 61 16:57:39 -161.396570 0.994535 BFGS: 62 16:57:39 -161.533095 0.917563 BFGS: 63 16:57:40 -161.657939 0.838805 BFGS: 64 16:57:40 -161.770866 0.758562 BFGS: 65 16:57:40 -161.871666 0.676269 BFGS: 66 16:57:41 -161.960004 0.592162 BFGS: 67 16:57:41 -162.035614 0.506130 BFGS: 68 16:57:41 -162.098240 0.418290 BFGS: 69 16:57:41 -162.147636 0.328679 BFGS: 70 16:57:41 -162.183575 0.237385 BFGS: 71 16:57:42 -162.205864 0.144602 BFGS: 72 16:57:42 -162.214415 0.050921 BFGS: 73 16:57:42 -162.214562 0.039376 BFGS: 74 16:57:43 -162.214614 0.037692 BFGS: 75 16:57:43 -162.215229 0.043928 BFGS: 76 16:57:44 -162.216626 0.076290 BFGS: 77 16:57:44 -162.218619 0.109313 BFGS: 78 16:57:45 -162.220702 0.141977 BFGS: 79 16:57:45 -162.223058 0.174349 BFGS: 80 16:57:45 -162.225920 0.206058 BFGS: 81 16:57:46 -162.229625 0.236776 BFGS: 82 16:57:46 -162.234395 0.266345 BFGS: 83 16:57:46 -162.240491 0.294824 BFGS: 84 16:57:47 -162.248148 0.322117 BFGS: 85 16:57:47 -162.257554 0.348275 BFGS: 86 16:57:47 -162.268865 0.373460 BFGS: 87 16:57:48 -162.282234 0.397713 BFGS: 88 16:57:48 -162.297810 0.421052 BFGS: 89 16:57:49 -162.315722 0.443545 BFGS: 90 16:57:49 -162.336099 0.465187 BFGS: 91 16:57:49 -162.359052 0.485997 BFGS: 92 16:57:50 -162.384683 0.505987 BFGS: 93 16:57:50 -162.413092 0.525237 BFGS: 94 16:57:50 -162.444363 0.543712 BFGS: 95 16:57:51 -162.478584 0.561492 BFGS: 96 16:57:51 -162.515848 0.577951 BFGS: 97 16:57:52 -162.556244 0.594074 BFGS: 98 16:57:52 -162.599835 0.609766 BFGS: 99 16:57:53 -162.646712 0.624732 BFGS: 100 16:57:53 -162.696967 0.639006 BFGS: 101 16:57:54 -162.750702 0.652589 BFGS: 102 16:57:54 -162.808034 0.665543 BFGS: 103 16:57:54 -162.869099 0.677758 BFGS: 104 16:57:55 -162.934089 0.689061 BFGS: 105 16:57:55 -163.003157 0.723807 BFGS: 106 16:57:56 -163.076530 0.769514 BFGS: 107 16:57:56 -163.154501 0.816653 BFGS: 108 16:57:56 -163.237447 0.865261 BFGS: 109 16:57:57 -163.325870 0.915586 BFGS: 110 16:57:57 -163.420432 0.967796 BFGS: 111 16:57:57 -163.522073 1.022587 BFGS: 112 16:57:58 -163.632154 1.079581 BFGS: 113 16:57:58 -163.752632 1.140250 BFGS: 114 16:57:59 -163.886517 1.204217 BFGS: 115 16:57:59 -164.038738 1.272486 BFGS: 116 16:57:59 -164.217983 1.347035 BFGS: 117 16:58:00 -164.440499 1.669662 BFGS: 118 16:58:00 -164.739546 2.219629 BFGS: 119 16:58:01 -165.142997 2.962537 BFGS: 120 16:58:01 -165.582449 3.730955 BFGS: 121 16:58:01 -166.062361 4.477390 BFGS: 122 16:58:02 -166.584285 5.163295 BFGS: 123 16:58:02 -167.144606 5.761535 BFGS: 124 16:58:02 -167.736086 6.256604 BFGS: 125 16:58:03 -168.350263 6.647745 BFGS: 126 16:58:03 -168.978768 6.942574 BFGS: 127 16:58:03 -169.613899 7.152216 BFGS: 128 16:58:04 -170.248520 7.286867 BFGS: 129 16:58:04 -170.875148 7.350765 BFGS: 130 16:58:05 -171.481212 7.350230 BFGS: 131 16:58:05 -172.066686 7.282042 BFGS: 132 16:58:05 -172.631020 7.143830 BFGS: 133 16:58:06 -173.173284 6.936261 BFGS: 134 16:58:06 -173.692690 6.662685 BFGS: 135 16:58:06 -174.189143 6.337257 BFGS: 136 16:58:07 -174.661637 5.949772 BFGS: 137 16:58:07 -175.111050 5.516555 BFGS: 138 16:58:08 -175.538360 5.046884 BFGS: 139 16:58:08 -175.945270 4.566329 BFGS: 140 16:58:08 -176.333568 4.056273 BFGS: 141 16:58:09 -176.706984 3.536452 BFGS: 142 16:58:09 -177.069314 3.017202 BFGS: 143 16:58:10 -177.381732 2.569735 BFGS: 144 16:58:10 -177.653012 2.192649 BFGS: 145 16:58:11 -177.896811 1.870465 BFGS: 146 16:58:11 -178.122735 1.828845 BFGS: 147 16:58:11 -178.337752 1.855153 BFGS: 148 16:58:12 -178.546850 1.881259 BFGS: 149 16:58:12 -178.753713 1.908895 BFGS: 150 16:58:13 -178.960716 1.937983 BFGS: 151 16:58:13 -179.176787 1.968327 BFGS: 152 16:58:14 -179.516725 2.049073 BFGS: 153 16:58:14 -179.963277 2.599338 BFGS: 154 16:58:14 -180.479399 3.344888 BFGS: 155 16:58:15 -181.053056 4.117391 BFGS: 156 16:58:15 -181.674997 4.855537 BFGS: 157 16:58:16 -182.339276 5.522659 BFGS: 158 16:58:16 -183.040313 6.085947 BFGS: 159 16:58:16 -183.771743 6.525969 BFGS: 160 16:58:17 -184.528121 6.827134 BFGS: 161 16:58:17 -185.305679 6.975167 BFGS: 162 16:58:18 -186.104939 6.952102 BFGS: 163 16:58:18 -186.936419 6.735012 BFGS: 164 16:58:18 -187.715742 6.235553 BFGS: 165 16:58:19 -188.454527 5.371605 BFGS: 166 16:58:19 -189.215005 4.233800 BFGS: 167 16:58:19 -189.729297 4.034073 BFGS: 168 16:58:20 -190.138510 3.882583 BFGS: 169 16:58:20 -190.494639 3.768620 BFGS: 170 16:58:21 -190.820439 3.833785 BFGS: 171 16:58:21 -191.123568 3.930300 BFGS: 172 16:58:21 -191.413199 4.021750 BFGS: 173 16:58:22 -191.692191 4.107743 BFGS: 174 16:58:22 -191.963324 4.188598 BFGS: 175 16:58:23 -192.229091 4.265064 BFGS: 176 16:58:23 -192.492650 4.338731 BFGS: 177 16:58:23 -192.754373 4.409921 BFGS: 178 16:58:24 -193.016671 4.479822 BFGS: 179 16:58:24 -193.283713 4.550237 BFGS: 180 16:58:24 -193.560961 4.623304 BFGS: 181 16:58:25 -193.853417 4.701060 BFGS: 182 16:58:25 -194.169574 4.786626 BFGS: 183 16:58:26 -194.522009 4.884542 BFGS: 184 16:58:26 -194.932310 5.002788 BFGS: 185 16:58:27 -195.438749 5.156052 BFGS: 186 16:58:27 -196.109521 5.370276 BFGS: 187 16:58:27 -197.059387 5.678791 BFGS: 188 16:58:28 -198.245981 6.036831 BFGS: 189 16:58:28 -199.346674 6.319790 BFGS: 190 16:58:29 -200.369885 6.530802 BFGS: 191 16:58:29 -201.321354 6.673324 BFGS: 192 16:58:29 -202.202145 6.747073 BFGS: 193 16:58:30 -203.009188 6.757543 BFGS: 194 16:58:30 -203.804441 6.700517 BFGS: 195 16:58:30 -204.664298 6.561422 BFGS: 196 16:58:30 -205.604146 6.340317 BFGS: 197 16:58:31 -206.608130 6.039601 BFGS: 198 16:58:31 -207.666911 6.213003 BFGS: 199 16:58:32 -208.782530 6.467367 BFGS: 200 16:58:32 -209.956841 6.695723 BFGS: 201 16:58:32 -211.167519 6.874902 BFGS: 202 16:58:33 -212.301308 6.979602 BFGS: 203 16:58:33 -213.381942 7.013591 BFGS: 204 16:58:34 -214.431759 6.977955 BFGS: 205 16:58:34 -215.472984 6.872049 BFGS: 206 16:58:34 -216.528901 6.695173 BFGS: 207 16:58:35 -217.621246 6.446974 BFGS: 208 16:58:35 -218.764762 6.127552 BFGS: 209 16:58:35 -219.960442 5.737144 BFGS: 210 16:58:36 -221.196356 5.278001 BFGS: 211 16:58:36 -222.459896 4.771805 BFGS: 212 16:58:37 -223.607667 5.005074 BFGS: 213 16:58:37 -224.643697 5.292394 BFGS: 214 16:58:38 -225.596995 5.518597 BFGS: 215 16:58:38 -226.489081 5.702413 BFGS: 216 16:58:38 -227.337960 5.855090 BFGS: 217 16:58:39 -228.154622 5.983181 BFGS: 218 16:58:39 -228.949791 6.091700 BFGS: 219 16:58:40 -229.725003 6.182930 BFGS: 220 16:58:40 -230.493406 6.367195 BFGS: 221 16:58:41 -231.252716 6.644147 BFGS: 222 16:58:41 -232.006630 6.887625 BFGS: 223 16:58:42 -232.754656 7.094367 BFGS: 224 16:58:42 -233.501102 7.263889 BFGS: 225 16:58:42 -234.246360 7.397340 BFGS: 226 16:58:43 -234.992859 7.492516 BFGS: 227 16:58:43 -235.742791 7.547092 BFGS: 228 16:58:43 -236.497691 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6.503173 BFGS: 547 17:00:46 -461.665516 6.303513 BFGS: 548 17:00:47 -461.917273 6.109818 BFGS: 549 17:00:47 -462.191583 6.064567 BFGS: 550 17:00:47 -462.485833 6.138221 BFGS: 551 17:00:48 -462.802941 6.171646 BFGS: 552 17:00:48 -463.144314 6.150404 BFGS: 553 17:00:49 -463.510535 6.052554 BFGS: 554 17:00:49 -463.804048 5.911648 BFGS: 555 17:00:49 -464.048230 5.752710 BFGS: 556 17:00:50 -464.262318 5.665665 BFGS: 557 17:00:50 -464.459863 5.673201 BFGS: 558 17:00:50 -464.649495 5.665845 BFGS: 559 17:00:51 -464.836437 5.644388 BFGS: 560 17:00:51 -465.024018 5.610428 BFGS: 561 17:00:52 -465.213956 5.562047 BFGS: 562 17:00:52 -465.408983 5.504150 BFGS: 563 17:00:52 -465.609622 5.419923 BFGS: 564 17:00:53 -465.821799 5.337994 BFGS: 565 17:00:53 -466.039842 5.195809 BFGS: 566 17:00:54 -466.281122 5.100663 BFGS: 567 17:00:54 -466.523354 4.879326 BFGS: 568 17:00:55 -466.815012 4.935365 BFGS: 569 17:00:55 -467.133804 5.165213 BFGS: 570 17:00:55 -467.439387 5.457884 BFGS: 571 17:00:56 -467.708815 5.739335 BFGS: 572 17:00:56 -467.973994 5.944216 BFGS: 573 17:00:57 -468.206629 6.029631 BFGS: 574 17:00:57 -468.448269 6.027314 BFGS: 575 17:00:58 -468.711407 5.950726 BFGS: 576 17:00:58 -469.005779 5.805634 BFGS: 577 17:00:58 -469.333197 5.595763 BFGS: 578 17:00:59 -469.702636 5.315607 BFGS: 579 17:00:59 -470.121381 4.944477 BFGS: 580 17:00:59 -470.551997 4.504871 BFGS: 581 17:00:59 -470.934060 4.067576 BFGS: 582 17:00:59 -471.279349 3.647704 BFGS: 583 17:00:59 -471.591268 3.372764 BFGS: 584 17:01:00 -471.859252 3.189709 BFGS: 585 17:01:00 -472.097042 3.412147 BFGS: 586 17:01:01 -472.305214 3.406249 BFGS: 587 17:01:01 -472.494674 3.144635 BFGS: 588 17:01:01 -472.660884 3.197640 BFGS: 589 17:01:02 -472.824759 3.216427 BFGS: 590 17:01:02 -472.980047 3.188915 BFGS: 591 17:01:03 -473.129993 3.057213 BFGS: 592 17:01:03 -473.257164 2.926000 BFGS: 593 17:01:03 -473.377792 2.763541 BFGS: 594 17:01:04 -473.498444 2.520414 BFGS: 595 17:01:04 -473.601306 2.281911 BFGS: 596 17:01:05 -473.702965 2.042054 BFGS: 597 17:01:06 -473.785244 1.846336 BFGS: 598 17:01:06 -473.842801 1.702830 BFGS: 599 17:01:07 -473.886525 1.584536 BFGS: 600 17:01:07 -473.930089 1.445101 BFGS: 601 17:01:08 -473.976235 1.274925 BFGS: 602 17:01:08 -474.018916 1.144802 BFGS: 603 17:01:08 -474.058871 1.048899 BFGS: 604 17:01:09 -474.100760 1.167887 BFGS: 605 17:01:09 -474.143813 1.214251 BFGS: 606 17:01:10 -474.181179 0.997695 BFGS: 607 17:01:10 -474.207832 0.889250 BFGS: 608 17:01:10 -474.225387 0.920368 BFGS: 609 17:01:11 -474.238851 0.925708 BFGS: 610 17:01:11 -474.252018 0.887319 BFGS: 611 17:01:12 -474.265750 0.837450 BFGS: 612 17:01:12 -474.279646 0.849464 BFGS: 613 17:01:13 -474.291503 0.879448 BFGS: 614 17:01:13 -474.300320 0.907776 BFGS: 615 17:01:14 -474.307025 0.918550 BFGS: 616 17:01:14 -474.312430 0.908431 BFGS: 617 17:01:14 -474.316758 0.880752 BFGS: 618 17:01:15 -474.320389 0.845401 BFGS: 619 17:01:15 -474.323556 0.808653 BFGS: 620 17:01:16 -474.326614 0.773665 BFGS: 621 17:01:16 -474.329844 0.739301 BFGS: 622 17:01:16 -474.333335 0.705666 BFGS: 623 17:01:17 -474.337318 0.668172 BFGS: 624 17:01:17 -474.342031 0.620459 BFGS: 625 17:01:18 -474.347334 0.599205 BFGS: 626 17:01:18 -474.352359 0.564616 BFGS: 627 17:01:19 -474.356304 0.491302 BFGS: 628 17:01:19 -474.359302 0.409632 BFGS: 629 17:01:20 -474.362025 0.348316 BFGS: 630 17:01:20 -474.364688 0.337405 BFGS: 631 17:01:21 -474.367094 0.336297 BFGS: 632 17:01:21 -474.369011 0.323015 BFGS: 633 17:01:21 -474.370484 0.298505 BFGS: 634 17:01:22 -474.371709 0.263180 BFGS: 635 17:01:22 -474.372911 0.257600 BFGS: 636 17:01:23 -474.374230 0.259648 BFGS: 637 17:01:23 -474.375647 0.260108 BFGS: 638 17:01:23 -474.376986 0.258254 BFGS: 639 17:01:24 -474.378083 0.253239 BFGS: 640 17:01:24 -474.378912 0.244017 BFGS: 641 17:01:25 -474.379558 0.229697 BFGS: 642 17:01:25 -474.380084 0.221654 BFGS: 643 17:01:26 -474.380588 0.223630 BFGS: 644 17:01:26 -474.381158 0.230481 BFGS: 645 17:01:27 -474.381842 0.243308 BFGS: 646 17:01:27 -474.382533 0.259633 BFGS: 647 17:01:27 -474.383088 0.271238 BFGS: 648 17:01:28 -474.383534 0.273853 BFGS: 649 17:01:28 -474.384031 0.266504 BFGS: 650 17:01:28 -474.384690 0.245637 BFGS: 651 17:01:29 -474.385425 0.212043 BFGS: 652 17:01:29 -474.386049 0.183776 BFGS: 653 17:01:29 -474.386552 0.171906 BFGS: 654 17:01:30 -474.387103 0.199844 BFGS: 655 17:01:30 -474.387827 0.213265 BFGS: 656 17:01:30 -474.388824 0.201677 BFGS: 657 17:01:31 -474.389832 0.164129 BFGS: 658 17:01:31 -474.390728 0.121768 BFGS: 659 17:01:32 -474.391424 0.128122 BFGS: 660 17:01:32 -474.391954 0.115352 BFGS: 661 17:01:32 -474.392330 0.109582 BFGS: 662 17:01:33 -474.392628 0.126905 BFGS: 663 17:01:33 -474.392949 0.135499 BFGS: 664 17:01:34 -474.393361 0.127131 BFGS: 665 17:01:34 -474.393844 0.111785 BFGS: 666 17:01:35 -474.394268 0.104651 BFGS: 667 17:01:35 -474.394531 0.079888 BFGS: 668 17:01:35 -474.394666 0.053611 BFGS: 669 17:01:36 -474.394740 0.050284 BFGS: 670 17:01:36 -474.394799 0.046744 BFGS: 671 17:01:36 -474.394865 0.043695 BFGS: 672 17:01:36 -474.394960 0.035586 BFGS: 673 17:01:37 -474.395050 0.030071 BFGS: 674 17:01:37 -474.395116 0.024974 BFGS: 675 17:01:37 -474.395151 0.021861 BFGS: 676 17:01:38 -474.395177 0.019682 BFGS: 677 17:01:38 -474.395201 0.017206 BFGS: 678 17:01:39 -474.395222 0.017024 BFGS: 679 17:01:39 -474.395235 0.014958 BFGS: 680 17:01:40 -474.395243 0.012595 BFGS: 681 17:01:40 -474.395248 0.012830 BFGS: 682 17:01:41 -474.395251 0.013306 BFGS: 683 17:01:41 -474.395252 0.013559 BFGS: 684 17:01:41 -474.395253 0.013502 BFGS: 685 17:01:42 -474.395254 0.013083 BFGS: 686 17:01:42 -474.395255 0.012282 BFGS: 687 17:01:43 -474.395256 0.011233 BFGS: 688 17:01:43 -474.395256 0.010488 BFGS: 689 17:01:44 -474.395257 0.011083 BFGS: 690 17:01:44 -474.395257 0.011124 BFGS: 691 17:01:44 -474.395258 0.010712 BFGS: 692 17:01:45 -474.395258 0.010140 BFGS: 693 17:01:45 -474.395259 0.009560 BFGS: 694 17:01:45 -474.395260 0.009181 BFGS: 695 17:01:46 -474.395261 0.009181 BFGS: 696 17:01:46 -474.395263 0.008778 BFGS: 697 17:01:47 -474.395265 0.008631 BFGS: 698 17:01:47 -474.395266 0.008443 BFGS: 699 17:01:48 -474.395267 0.008063 BFGS: 700 17:01:48 -474.395267 0.008352 BFGS: 701 17:01:48 -474.395267 0.008422 BFGS: 702 17:01:49 -474.395268 0.008407 BFGS: 703 17:01:49 -474.395268 0.008353 BFGS: 704 17:01:50 -474.395270 0.008345 BFGS: 705 17:01:50 -474.395272 0.009243 BFGS: 706 17:01:50 -474.395277 0.011381 BFGS: 707 17:01:51 -474.395283 0.010400 BFGS: 708 17:01:51 -474.395288 0.008262 BFGS: 709 17:01:52 -474.395290 0.007151 BFGS: 710 17:01:52 -474.395291 0.007317 BFGS: 711 17:01:52 -474.395293 0.007937 BFGS: 712 17:01:53 -474.395294 0.008201 BFGS: 713 17:01:53 -474.395297 0.007777 BFGS: 714 17:01:53 -474.395301 0.009709 BFGS: 715 17:01:54 -474.395307 0.012098 BFGS: 716 17:01:54 -474.395320 0.014708 BFGS: 717 17:01:54 -474.395344 0.018973 BFGS: 718 17:01:55 -474.395379 0.021514 BFGS: 719 17:01:55 -474.395414 0.015072 BFGS: 720 17:01:55 -474.395428 0.004621 BFGS: 721 17:01:55 -474.395430 0.002566 BFGS: 722 17:01:56 -474.395431 0.001625 BFGS: 723 17:01:56 -474.395431 0.001480 BFGS: 724 17:01:57 -474.395431 0.001225 BFGS: 725 17:01:58 -474.395431 0.001012 BFGS: 726 17:01:58 -474.395431 0.000879 BFGS: 727 17:01:58 -474.395431 0.000816 BFGS: 728 17:01:59 -474.395431 0.000846 BFGS: 729 17:01:59 -474.395431 0.000913 BFGS: 730 17:01:59 -474.395431 0.000933 BFGS: 731 17:02:00 -474.395431 0.000947 BFGS: 732 17:02:00 -474.395431 0.000941 BFGS: 733 17:02:01 -474.395431 0.000925 BFGS: 734 17:02:01 -474.395431 0.000922 BFGS: 735 17:02:01 -474.395431 0.000912 BFGS: 736 17:02:02 -474.395431 0.000903 BFGS: 737 17:02:02 -474.395431 0.000886 BFGS: 738 17:02:02 -474.395431 0.000909 BFGS: 739 17:02:03 -474.395431 0.000946 BFGS: 740 17:02:03 -474.395431 0.001003 BFGS: 741 17:02:04 -474.395431 0.001088 BFGS: 742 17:02:04 -474.395431 0.001197 BFGS: 743 17:02:05 -474.395431 0.001296 BFGS: 744 17:02:05 -474.395431 0.001264 BFGS: 745 17:02:05 -474.395431 0.001005 BFGS: 746 17:02:06 -474.395431 0.000548 BFGS: 747 17:02:06 -474.395431 0.000125 BFGS: 748 17:02:07 -474.395431 0.000012 BFGS: 749 17:02:07 -474.395431 0.000001 BFGS: 750 17:02:07 -474.395431 0.000000 BFGS: 751 17:02:07 -474.395431 0.000000 BFGS: 752 17:02:08 -474.395431 0.000000 Minimization converged after 752 steps. Maximum force component: 8.733191111357128e-09 eV/Angstrom Maximum stress component: 1.1197603863264219e-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 = [[1.10464324e-29 2.14541819e-29 8.93500247e-02] [2.41511899e-29 4.71992001e-29 1.91131005e-01] [7.89188552e-29 1.54470110e-28 3.98115739e-01] [2.65578874e-29 5.14900365e-29 4.99296152e-01] [1.91583781e-28 3.77593601e-28 9.86336337e-01] [1.69438611e-28 3.26103565e-28 8.83526408e-01] [4.20954946e-29 8.58167275e-29 5.99954939e-01] [5.07932915e-29 1.02980073e-28 7.00424052e-01] [3.33333333e-01 6.66666667e-01 6.83875850e-01] [3.33333333e-01 6.66666667e-01 7.09905382e-02] [3.33333333e-01 6.66666667e-01 1.76932364e-01] [3.33333333e-01 6.66666667e-01 2.83019312e-01] [3.33333333e-01 6.66666667e-01 3.87039141e-01] [3.33333333e-01 6.66666667e-01 5.73606757e-01] [3.33333333e-01 6.66666667e-01 8.97802741e-01] [3.33333333e-01 6.66666667e-01 7.91598120e-01] [6.66666667e-01 3.33333333e-01 9.11619262e-01] [6.66666667e-01 3.33333333e-01 7.09016869e-01] [6.66666667e-01 3.33333333e-01 1.61918258e-01] [6.66666667e-01 3.33333333e-01 2.63065064e-01] [6.66666667e-01 3.33333333e-01 8.10213363e-01] [6.66666667e-01 3.33333333e-01 3.72217713e-01] [6.66666667e-01 3.33333333e-01 4.80828951e-01] [6.66666667e-01 3.33333333e-01 5.87847722e-01] [2.06656891e-28 4.11920292e-28 9.34881080e-01] [2.25329851e-28 4.46246983e-28 8.27995707e-01] [1.31047575e-28 2.57450183e-28 6.49966690e-01] [8.61651000e-29 1.71633455e-28 5.50542193e-01] [1.05070308e-28 2.05960146e-28 4.49220880e-01] [5.56820220e-30 8.58167275e-30 3.47842818e-01] [3.24135211e-29 6.43625456e-29 1.40960057e-01] [4.29809414e-30 8.58167275e-30 3.88818169e-02] [3.33333333e-01 6.66666667e-01 1.29881203e-02] [3.33333333e-01 6.66666667e-01 8.45093351e-01] [3.33333333e-01 6.66666667e-01 1.24324868e-01] [3.33333333e-01 6.66666667e-01 7.35555624e-01] [3.33333333e-01 6.66666667e-01 2.31262746e-01] [3.33333333e-01 6.66666667e-01 6.25632719e-01] [3.33333333e-01 6.66666667e-01 3.35204541e-01] [3.33333333e-01 6.66666667e-01 5.17404144e-01] [6.66666667e-01 3.33333333e-01 5.34676603e-01] [6.66666667e-01 3.33333333e-01 4.24162871e-01] [6.66666667e-01 3.33333333e-01 6.58329481e-01] [6.66666667e-01 3.33333333e-01 3.14462613e-01] [6.66666667e-01 3.33333333e-01 2.12044218e-01] [6.66666667e-01 3.33333333e-01 7.60124079e-01] [6.66666667e-01 3.33333333e-01 1.07014678e-01] [6.66666667e-01 3.33333333e-01 8.61700680e-01]] cellpar = Cell([[3.396626791546376, 1.3725049221898847e-17, 2.143979180941889e-16], [-1.698313395773188, 2.941565088653994, 2.0886812162118145e-14], [3.98942126891721e-15, 4.776783843769361e-13, 41.54069969571609]]) forces = [[ 7.56278664e-26 9.05539791e-24 7.87491286e-10] [-1.98160769e-25 -2.37270295e-23 -2.06339126e-09] [ 8.38704659e-25 1.00423360e-22 8.73319111e-09] [-2.13282438e-25 -2.55376415e-23 -2.22084886e-09] [-5.73806938e-26 -6.86882623e-24 -5.97339907e-10] [ 3.28816373e-25 3.93712429e-23 3.42387060e-09] [-1.40148000e-25 -1.67807975e-23 -1.45932094e-09] [ 3.53608939e-26 4.23398120e-24 3.68202848e-10] [-2.39787465e-25 -2.87112543e-23 -2.49683811e-09] [-2.70927050e-25 -3.24397919e-23 -2.82108569e-09] [-8.54483089e-26 -1.02312610e-23 -8.89748738e-10] [-5.30902208e-25 -6.35682451e-23 -5.52813246e-09] [ 2.30887535e-26 2.76456101e-24 2.40416570e-10] [ 4.66181994e-25 5.58188887e-23 4.85421943e-09] [-3.74836737e-25 -4.48815492e-23 -3.90306746e-09] [-2.21109802e-25 -2.64748609e-23 -2.30235297e-09] [-1.92471134e-25 -2.30457738e-23 -2.00414673e-09] [ 3.89410825e-25 4.66265960e-23 4.05482325e-09] [-7.60852687e-25 -9.11016556e-23 -7.92254086e-09] [-2.85627130e-25 -3.42137121e-23 -2.97534382e-09] [-1.27296335e-25 -1.52419871e-23 -1.32550023e-09] [ 9.43764784e-27 1.13002866e-24 9.82715207e-11] [-4.45259737e-26 -5.33265691e-24 -4.63747798e-10] [-1.52947579e-25 -1.83133711e-23 -1.59259928e-09] [-2.20796209e-26 -2.64341041e-24 -2.29880861e-10] [-1.91497920e-25 -2.29292448e-23 -1.99401292e-09] [ 3.51669256e-25 4.21049702e-23 3.66160791e-09] [-3.99010022e-25 -4.77759680e-23 -4.15477694e-09] [ 3.44441873e-25 4.12429366e-23 3.58663956e-09] [-7.62240535e-25 -9.12678312e-23 -7.93699211e-09] [ 1.23576807e-25 1.47966248e-23 1.28676986e-09] [-2.20990637e-25 -2.64605925e-23 -2.30111213e-09] [ 1.15896786e-25 1.38736009e-23 1.20650240e-09] [ 5.62468332e-25 6.73478547e-23 5.85682145e-09] [ 6.20365362e-26 7.41423513e-24 6.44778240e-10] [ 2.44696324e-25 2.92990228e-23 2.54795266e-09] [ 7.84909862e-26 9.40511103e-24 8.17899342e-10] [-1.63390474e-25 -1.95637643e-23 -1.70133815e-09] [ 1.97606629e-25 2.36606788e-23 2.05762116e-09] [ 2.28176357e-28 2.73209838e-26 2.37593498e-12] [-1.69670756e-26 -2.03157419e-24 -1.76673293e-10] [-3.04637236e-25 -3.64761234e-23 -3.17210018e-09] [-1.61233819e-26 -1.93055345e-24 -1.67888152e-10] [ 3.18985150e-25 3.81940891e-23 3.32150090e-09] [ 6.77121722e-25 8.10760230e-23 7.05067433e-09] [-9.98727689e-26 -1.19618388e-23 -1.04024411e-09] [ 8.07256578e-25 9.66647778e-23 8.40632648e-09] [ 4.15892507e-26 4.97974136e-24 4.33056942e-10]] stress = [-1.11976039e-10 -1.11976039e-10 -1.47065449e-11 1.39257845e-24 1.16820705e-26 -4.08920691e-25] energy per atom = -9.883238156075487 =============================================== ==== 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 17:02:20 -139.424098 3.217470 BFGS: 1 17:02:20 -139.865355 3.206933 BFGS: 2 17:02:21 -140.343712 3.194977 BFGS: 3 17:02:21 -140.820264 3.182480 BFGS: 4 17:02:21 -141.294918 3.169421 BFGS: 5 17:02:21 -141.767582 3.155780 BFGS: 6 17:02:22 -142.238162 3.141539 BFGS: 7 17:02:22 -142.706562 3.126679 BFGS: 8 17:02:22 -143.172685 3.111185 BFGS: 9 17:02:22 -143.636432 3.095039 BFGS: 10 17:02:22 -144.097703 3.078225 BFGS: 11 17:02:23 -144.556395 3.060728 BFGS: 12 17:02:23 -145.012402 3.042533 BFGS: 13 17:02:23 -145.465619 3.023622 BFGS: 14 17:02:24 -145.915937 3.003982 BFGS: 15 17:02:24 -146.364772 3.003136 BFGS: 16 17:02:24 -146.813086 2.986495 BFGS: 17 17:02:24 -147.257940 2.964735 BFGS: 18 17:02:25 -147.699477 2.942916 BFGS: 19 17:02:25 -148.137570 2.919872 BFGS: 20 17:02:25 -148.572070 2.895756 BFGS: 21 17:02:25 -149.002865 2.870772 BFGS: 22 17:02:26 -149.429831 2.844911 BFGS: 23 17:02:26 -149.852839 2.818161 BFGS: 24 17:02:26 -150.271757 2.790507 BFGS: 25 17:02:27 -150.686449 2.761933 BFGS: 26 17:02:27 -151.096777 2.732421 BFGS: 27 17:02:27 -151.502599 2.701954 BFGS: 28 17:02:27 -151.903771 2.670510 BFGS: 29 17:02:27 -152.300145 2.638072 BFGS: 30 17:02:28 -152.691571 2.604618 BFGS: 31 17:02:28 -153.077895 2.570127 BFGS: 32 17:02:28 -153.458960 2.534579 BFGS: 33 17:02:29 -153.834605 2.497952 BFGS: 34 17:02:29 -154.204668 2.460224 BFGS: 35 17:02:29 -154.568981 2.421372 BFGS: 36 17:02:30 -154.927375 2.381374 BFGS: 37 17:02:30 -155.279688 2.340343 BFGS: 38 17:02:30 -155.625730 2.297983 BFGS: 39 17:02:31 -155.965321 2.254405 BFGS: 40 17:02:31 -156.298278 2.209586 BFGS: 41 17:02:31 -156.624411 2.163499 BFGS: 42 17:02:32 -156.943530 2.116119 BFGS: 43 17:02:32 -157.255439 2.067420 BFGS: 44 17:02:32 -157.559938 2.017377 BFGS: 45 17:02:33 -157.856823 1.965961 BFGS: 46 17:02:33 -158.145887 1.913145 BFGS: 47 17:02:33 -158.426919 1.858902 BFGS: 48 17:02:33 -158.699702 1.803203 BFGS: 49 17:02:34 -158.964030 1.746546 BFGS: 50 17:02:34 -159.219736 1.687914 BFGS: 51 17:02:34 -159.466516 1.627696 BFGS: 52 17:02:35 -159.704140 1.565893 BFGS: 53 17:02:35 -159.932371 1.502482 BFGS: 54 17:02:35 -160.150966 1.437433 BFGS: 55 17:02:36 -160.359680 1.370717 BFGS: 56 17:02:36 -160.558260 1.302300 BFGS: 57 17:02:36 -160.746449 1.232151 BFGS: 58 17:02:37 -160.923987 1.160237 BFGS: 59 17:02:37 -161.090606 1.086523 BFGS: 60 17:02:37 -161.246037 1.010978 BFGS: 61 17:02:38 -161.390003 0.933566 BFGS: 62 17:02:38 -161.522224 0.854254 BFGS: 63 17:02:38 -161.642414 0.773032 BFGS: 64 17:02:38 -161.750370 0.690448 BFGS: 65 17:02:39 -161.845740 0.605288 BFGS: 66 17:02:39 -161.928195 0.518046 BFGS: 67 17:02:39 -161.997434 0.428744 BFGS: 68 17:02:40 -162.053151 0.337359 BFGS: 69 17:02:40 -162.095039 0.243875 BFGS: 70 17:02:40 -162.122796 0.148299 BFGS: 71 17:02:41 -162.136130 0.050706 BFGS: 72 17:02:41 -162.137374 0.009509 BFGS: 73 17:02:41 -162.137380 0.010179 BFGS: 74 17:02:41 -162.137455 0.016545 BFGS: 75 17:02:42 -162.137532 0.020758 BFGS: 76 17:02:42 -162.137634 0.023350 BFGS: 77 17:02:42 -162.137718 0.022945 BFGS: 78 17:02:43 -162.137838 0.024517 BFGS: 79 17:02:43 -162.138164 0.034748 BFGS: 80 17:02:43 -162.138944 0.061718 BFGS: 81 17:02:43 -162.139671 0.093594 BFGS: 82 17:02:44 -162.140370 0.126588 BFGS: 83 17:02:44 -162.141077 0.159673 BFGS: 84 17:02:44 -162.141952 0.193735 BFGS: 85 17:02:45 -162.143062 0.228484 BFGS: 86 17:02:45 -162.144510 0.263401 BFGS: 87 17:02:45 -162.146463 0.297335 BFGS: 88 17:02:46 -162.149175 0.331325 BFGS: 89 17:02:46 -162.152938 0.364199 BFGS: 90 17:02:46 -162.158018 0.396265 BFGS: 91 17:02:46 -162.164754 0.427613 BFGS: 92 17:02:47 -162.173615 0.457964 BFGS: 93 17:02:47 -162.185226 0.487179 BFGS: 94 17:02:47 -162.200475 0.515015 BFGS: 95 17:02:48 -162.220711 0.541131 BFGS: 96 17:02:48 -162.248141 0.564967 BFGS: 97 17:02:48 -162.286759 0.585592 BFGS: 98 17:02:49 -162.344548 0.601916 BFGS: 99 17:02:49 -162.438736 0.843447 BFGS: 100 17:02:49 -162.610406 1.384926 BFGS: 101 17:02:49 -162.870428 2.118161 BFGS: 102 17:02:50 -163.207556 2.965797 BFGS: 103 17:02:50 -163.623087 3.875317 BFGS: 104 17:02:50 -164.113708 4.790468 BFGS: 105 17:02:51 -164.671536 5.650440 BFGS: 106 17:02:51 -165.284596 6.404257 BFGS: 107 17:02:51 -165.938368 7.020955 BFGS: 108 17:02:52 -166.617692 7.490248 BFGS: 109 17:02:52 -167.308631 7.822840 BFGS: 110 17:02:52 -167.999322 8.040227 BFGS: 111 17:02:53 -168.679790 8.166570 BFGS: 112 17:02:53 -169.338782 8.224901 BFGS: 113 17:02:53 -169.981551 8.212157 BFGS: 114 17:02:53 -170.606105 8.126145 BFGS: 115 17:02:54 -171.210610 7.964324 BFGS: 116 17:02:54 -171.793697 7.726911 BFGS: 117 17:02:54 -172.354518 7.425740 BFGS: 118 17:02:54 -172.892362 7.048794 BFGS: 119 17:02:54 -173.406403 6.610987 BFGS: 120 17:02:55 -173.867649 6.154948 BFGS: 121 17:02:55 -174.249912 5.729561 BFGS: 122 17:02:55 -174.574058 5.340328 BFGS: 123 17:02:55 -174.854566 4.986018 BFGS: 124 17:02:55 -175.101425 4.664278 BFGS: 125 17:02:55 -175.322347 4.371347 BFGS: 126 17:02:56 -175.522900 4.103534 BFGS: 127 17:02:56 -175.707034 3.857834 BFGS: 128 17:02:56 -175.877720 3.631625 BFGS: 129 17:02:56 -176.037197 3.422670 BFGS: 130 17:02:56 -176.187245 3.228962 BFGS: 131 17:02:56 -176.329343 3.052095 BFGS: 132 17:02:57 -176.463413 2.885416 BFGS: 133 17:02:57 -176.591635 2.729884 BFGS: 134 17:02:57 -176.714706 2.583853 BFGS: 135 17:02:57 -176.832989 2.446757 BFGS: 136 17:02:57 -176.947026 2.320298 BFGS: 137 17:02:58 -177.057482 2.195484 BFGS: 138 17:02:58 -177.164338 2.080411 BFGS: 139 17:02:58 -177.268203 1.971326 BFGS: 140 17:02:59 -177.368986 1.868451 BFGS: 141 17:02:59 -177.467293 1.770525 BFGS: 142 17:02:59 -177.563392 1.677000 BFGS: 143 17:03:00 -177.657525 1.587323 BFGS: 144 17:03:00 -177.750175 1.500495 BFGS: 145 17:03:00 -177.842215 1.414403 BFGS: 146 17:03:00 -177.933960 1.328804 BFGS: 147 17:03:01 -178.025958 1.250821 BFGS: 148 17:03:01 -178.119241 1.218867 BFGS: 149 17:03:01 -178.213893 1.191675 BFGS: 150 17:03:02 -178.310820 1.160659 BFGS: 151 17:03:02 -178.411239 1.124483 BFGS: 152 17:03:02 -178.516966 1.081250 BFGS: 153 17:03:03 -178.631167 1.233896 BFGS: 154 17:03:03 -178.759273 1.447552 BFGS: 155 17:03:03 -178.913279 1.749438 BFGS: 156 17:03:03 -179.116664 2.193625 BFGS: 157 17:03:04 -179.397215 2.817979 BFGS: 158 17:03:04 -179.723193 3.528610 BFGS: 159 17:03:04 -180.090362 4.265324 BFGS: 160 17:03:04 -180.498057 4.995346 BFGS: 161 17:03:05 -180.944723 5.686083 BFGS: 162 17:03:05 -181.426693 6.307420 BFGS: 163 17:03:05 -181.938940 6.850668 BFGS: 164 17:03:06 -182.475021 7.294085 BFGS: 165 17:03:06 -183.028866 7.648112 BFGS: 166 17:03:06 -183.594918 7.921813 BFGS: 167 17:03:06 -184.168546 8.126189 BFGS: 168 17:03:07 -184.745455 8.269139 BFGS: 169 17:03:07 -185.321009 8.351979 BFGS: 170 17:03:07 -185.889189 8.368698 BFGS: 171 17:03:08 -186.449932 8.302747 BFGS: 172 17:03:08 -186.996796 8.115092 BFGS: 173 17:03:09 -187.524434 7.789958 BFGS: 174 17:03:09 -188.026721 7.318922 BFGS: 175 17:03:09 -188.498161 6.692914 BFGS: 176 17:03:09 -188.934588 5.908199 BFGS: 177 17:03:10 -189.334765 4.977595 BFGS: 178 17:03:10 -189.661743 4.077030 BFGS: 179 17:03:10 -189.901603 3.400191 BFGS: 180 17:03:10 -190.097034 2.887050 BFGS: 181 17:03:11 -190.267623 2.492192 BFGS: 182 17:03:11 -190.422861 2.180322 BFGS: 183 17:03:11 -190.567812 1.927014 BFGS: 184 17:03:11 -190.705507 1.847177 BFGS: 185 17:03:12 -190.837782 1.997355 BFGS: 186 17:03:12 -190.966223 2.140373 BFGS: 187 17:03:12 -191.091716 2.276951 BFGS: 188 17:03:13 -191.215159 2.407699 BFGS: 189 17:03:13 -191.337269 2.533182 BFGS: 190 17:03:13 -191.458940 2.654478 BFGS: 191 17:03:14 -191.580264 2.770779 BFGS: 192 17:03:14 -191.702064 2.881507 BFGS: 193 17:03:14 -191.825415 2.985937 BFGS: 194 17:03:14 -191.950463 3.083651 BFGS: 195 17:03:15 -192.078176 3.173805 BFGS: 196 17:03:15 -192.208999 3.256816 BFGS: 197 17:03:15 -192.343844 3.331864 BFGS: 198 17:03:16 -192.483637 3.401253 BFGS: 199 17:03:16 -192.629659 3.459516 BFGS: 200 17:03:16 -192.783530 3.508415 BFGS: 201 17:03:16 -192.947001 3.547178 BFGS: 202 17:03:17 -193.122224 3.576121 BFGS: 203 17:03:17 -193.312812 3.593495 BFGS: 204 17:03:17 -193.524693 3.597815 BFGS: 205 17:03:18 -193.767003 3.587330 BFGS: 206 17:03:18 -194.056049 3.558984 BFGS: 207 17:03:18 -194.421262 3.507940 BFGS: 208 17:03:18 -194.912841 3.425837 BFGS: 209 17:03:18 -195.461321 3.613557 BFGS: 210 17:03:18 -196.056877 4.345508 BFGS: 211 17:03:19 -196.702481 5.044136 BFGS: 212 17:03:19 -197.394829 5.674008 BFGS: 213 17:03:19 -198.128850 6.214774 BFGS: 214 17:03:20 -198.898859 6.655261 BFGS: 215 17:03:20 -199.700281 6.994352 BFGS: 216 17:03:20 -200.530674 7.238166 BFGS: 217 17:03:20 -201.390136 7.396228 BFGS: 218 17:03:21 -202.282988 7.477867 BFGS: 219 17:03:21 -203.221044 7.489765 BFGS: 220 17:03:21 -204.230044 7.436670 BFGS: 221 17:03:21 -205.365772 7.316560 BFGS: 222 17:03:22 -206.706874 7.127189 BFGS: 223 17:03:22 -208.251541 6.860787 BFGS: 224 17:03:22 -209.997718 6.519468 BFGS: 225 17:03:23 -212.004458 6.109744 BFGS: 226 17:03:23 -214.291998 5.851929 BFGS: 227 17:03:23 -216.601677 6.368649 BFGS: 228 17:03:23 -218.902334 6.769476 BFGS: 229 17:03:24 -221.161208 7.143372 BFGS: 230 17:03:24 -223.366970 7.405619 BFGS: 231 17:03:24 -225.522788 7.566612 BFGS: 232 17:03:25 -227.639614 7.641255 BFGS: 233 17:03:25 -229.728562 7.639157 BFGS: 234 17:03:25 -231.808233 7.567455 BFGS: 235 17:03:26 -234.106058 7.426763 BFGS: 236 17:03:26 -236.389367 7.183977 BFGS: 237 17:03:26 -238.494235 6.837822 BFGS: 238 17:03:26 -240.570450 6.550954 BFGS: 239 17:03:26 -242.679656 7.153873 BFGS: 240 17:03:27 -244.835122 7.767202 BFGS: 241 17:03:27 -247.042201 8.354126 BFGS: 242 17:03:27 -249.083871 8.810794 BFGS: 243 17:03:27 -250.795542 9.088675 BFGS: 244 17:03:27 -252.262164 9.226289 BFGS: 245 17:03:28 -253.545317 9.261274 BFGS: 246 17:03:28 -254.691682 9.224128 BFGS: 247 17:03:28 -255.736084 9.149403 BFGS: 248 17:03:28 -256.709146 9.029352 BFGS: 249 17:03:28 -257.635272 8.884981 BFGS: 250 17:03:29 -258.531612 8.722585 BFGS: 251 17:03:29 -259.412752 8.545306 BFGS: 252 17:03:29 -260.289568 8.356535 BFGS: 253 17:03:29 -261.168423 8.151533 BFGS: 254 17:03:30 -262.052899 7.932054 BFGS: 255 17:03:30 -262.944258 7.697870 BFGS: 256 17:03:30 -263.843304 7.449147 BFGS: 257 17:03:30 -264.750714 7.186231 BFGS: 258 17:03:30 -265.666707 6.909568 BFGS: 259 17:03:31 -266.589631 6.620550 BFGS: 260 17:03:31 -267.518041 6.320186 BFGS: 261 17:03:31 -268.449485 6.434711 BFGS: 262 17:03:31 -269.380253 6.563750 BFGS: 263 17:03:31 -270.308349 6.672143 BFGS: 264 17:03:32 -271.231080 6.758904 BFGS: 265 17:03:32 -272.147807 6.838883 BFGS: 266 17:03:32 -273.054622 6.884987 BFGS: 267 17:03:33 -273.956717 6.912929 BFGS: 268 17:03:33 -274.854226 6.923819 BFGS: 269 17:03:33 -275.749477 6.918152 BFGS: 270 17:03:34 -276.642843 6.895891 BFGS: 271 17:03:34 -277.535948 6.856524 BFGS: 272 17:03:34 -278.429108 6.799302 BFGS: 273 17:03:35 -279.322610 6.724651 BFGS: 274 17:03:35 -280.215356 6.628782 BFGS: 275 17:03:36 -281.104756 6.511825 BFGS: 276 17:03:36 -281.991054 6.372051 BFGS: 277 17:03:36 -282.872281 6.207575 BFGS: 278 17:03:37 -283.743881 6.141475 BFGS: 279 17:03:37 -284.604349 6.259228 BFGS: 280 17:03:38 -285.447548 6.362377 BFGS: 281 17:03:38 -286.272078 6.425058 BFGS: 282 17:03:38 -287.073065 6.462143 BFGS: 283 17:03:39 -287.849362 6.474450 BFGS: 284 17:03:39 -288.595314 6.462739 BFGS: 285 17:03:39 -289.314648 6.427002 BFGS: 286 17:03:40 -289.999708 6.368215 BFGS: 287 17:03:40 -290.658429 6.288071 BFGS: 288 17:03:40 -291.279049 6.185350 BFGS: 289 17:03:41 -291.877805 6.060558 BFGS: 290 17:03:41 -292.436411 5.921403 BFGS: 291 17:03:41 -292.978689 5.765002 BFGS: 292 17:03:42 -293.482222 5.600444 BFGS: 293 17:03:42 -293.971323 5.423134 BFGS: 294 17:03:42 -294.428801 5.245022 BFGS: 295 17:03:43 -294.872735 5.072012 BFGS: 296 17:03:43 -295.293631 4.890840 BFGS: 297 17:03:43 -295.701248 4.710448 BFGS: 298 17:03:44 -296.092381 4.535113 BFGS: 299 17:03:44 -296.472146 4.366058 BFGS: 300 17:03:44 -296.840206 4.251370 BFGS: 301 17:03:45 -297.199171 4.181948 BFGS: 302 17:03:45 -297.549507 4.101972 BFGS: 303 17:03:45 -297.892767 4.026030 BFGS: 304 17:03:46 -298.229591 3.945577 BFGS: 305 17:03:46 -298.560896 3.866020 BFGS: 306 17:03:46 -298.887263 3.874170 BFGS: 307 17:03:47 -299.209515 3.910103 BFGS: 308 17:03:47 -299.527187 3.943487 BFGS: 309 17:03:47 -299.841130 3.974226 BFGS: 310 17:03:48 -300.151451 4.002423 BFGS: 311 17:03:48 -300.458793 4.028828 BFGS: 312 17:03:48 -300.763363 4.053228 BFGS: 313 17:03:48 -301.065834 4.083361 BFGS: 314 17:03:49 -301.365298 4.104188 BFGS: 315 17:03:49 -301.662983 4.123457 BFGS: 316 17:03:49 -301.959279 4.141052 BFGS: 317 17:03:50 -302.253887 4.157021 BFGS: 318 17:03:50 -302.547597 4.171282 BFGS: 319 17:03:50 -302.840612 4.183769 BFGS: 320 17:03:51 -303.133338 4.194394 BFGS: 321 17:03:51 -303.425694 4.203074 BFGS: 322 17:03:51 -303.718103 4.209720 BFGS: 323 17:03:52 -304.011065 4.214179 BFGS: 324 17:03:52 -304.304871 4.216438 BFGS: 325 17:03:52 -304.599870 4.216411 BFGS: 326 17:03:52 -304.896305 4.263539 BFGS: 327 17:03:53 -305.194387 4.317394 BFGS: 328 17:03:53 -305.494317 4.369539 BFGS: 329 17:03:53 -305.796218 4.419574 BFGS: 330 17:03:54 -306.100214 4.467017 BFGS: 331 17:03:54 -306.406467 4.511328 BFGS: 332 17:03:54 -306.715027 4.552038 BFGS: 333 17:03:54 -307.026003 4.589002 BFGS: 334 17:03:55 -307.339347 4.620828 BFGS: 335 17:03:55 -307.654582 4.647769 BFGS: 336 17:03:55 -307.972498 4.669857 BFGS: 337 17:03:56 -308.291083 4.684999 BFGS: 338 17:03:56 -308.610516 4.694680 BFGS: 339 17:03:56 -308.930418 4.698909 BFGS: 340 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BFGS: 636 17:05:45 -509.999467 1.913798 BFGS: 637 17:05:46 -510.094114 1.983708 BFGS: 638 17:05:46 -510.195706 2.114400 BFGS: 639 17:05:47 -510.299741 2.270233 BFGS: 640 17:05:47 -510.406073 2.376395 BFGS: 641 17:05:47 -510.515797 2.433784 BFGS: 642 17:05:48 -510.631108 2.549121 BFGS: 643 17:05:48 -510.757027 2.649738 BFGS: 644 17:05:48 -510.903130 2.711416 BFGS: 645 17:05:49 -511.086325 2.701228 BFGS: 646 17:05:49 -511.337356 2.697163 BFGS: 647 17:05:49 -511.618191 2.711686 BFGS: 648 17:05:50 -511.844051 2.616133 BFGS: 649 17:05:50 -512.018952 2.399673 BFGS: 650 17:05:50 -512.138136 2.157716 BFGS: 651 17:05:50 -512.226362 1.846912 BFGS: 652 17:05:51 -512.287279 1.661341 BFGS: 653 17:05:51 -512.343433 1.556497 BFGS: 654 17:05:51 -512.399660 1.540319 BFGS: 655 17:05:52 -512.452114 1.689308 BFGS: 656 17:05:52 -512.492193 1.881466 BFGS: 657 17:05:53 -512.520723 2.014122 BFGS: 658 17:05:53 -512.544943 2.095965 BFGS: 659 17:05:53 -512.573283 2.159682 BFGS: 660 17:05:54 -512.606992 2.200083 BFGS: 661 17:05:54 -512.643348 2.196988 BFGS: 662 17:05:54 -512.682765 2.144563 BFGS: 663 17:05:55 -512.730471 2.047805 BFGS: 664 17:05:55 -512.791907 1.906788 BFGS: 665 17:05:56 -512.860034 1.732174 BFGS: 666 17:05:56 -512.921260 1.541405 BFGS: 667 17:05:57 -512.962573 1.630617 BFGS: 668 17:05:58 -512.997705 1.717128 BFGS: 669 17:05:58 -513.024695 1.743768 BFGS: 670 17:05:58 -513.045684 1.741971 BFGS: 671 17:05:59 -513.062794 1.733268 BFGS: 672 17:05:59 -513.078763 1.729050 BFGS: 673 17:05:59 -513.092411 1.729350 BFGS: 674 17:06:00 -513.102089 1.730413 BFGS: 675 17:06:00 -513.109235 1.730925 BFGS: 676 17:06:00 -513.116471 1.732876 BFGS: 677 17:06:01 -513.124637 1.743180 BFGS: 678 17:06:01 -513.133401 1.771351 BFGS: 679 17:06:02 -513.141580 1.817742 BFGS: 680 17:06:02 -513.149179 1.870664 BFGS: 681 17:06:02 -513.157312 1.912667 BFGS: 682 17:06:03 -513.167135 1.933440 BFGS: 683 17:06:03 -513.179794 1.906976 BFGS: 684 17:06:03 -513.194294 1.813995 BFGS: 685 17:06:04 -513.209378 1.664018 BFGS: 686 17:06:04 -513.223007 1.509547 BFGS: 687 17:06:04 -513.234843 1.462046 BFGS: 688 17:06:05 -513.244490 1.494171 BFGS: 689 17:06:05 -513.251546 1.488298 BFGS: 690 17:06:06 -513.256143 1.457897 BFGS: 691 17:06:06 -513.259668 1.440606 BFGS: 692 17:06:07 -513.263436 1.450734 BFGS: 693 17:06:07 -513.268563 1.433340 BFGS: 694 17:06:07 -513.275703 1.381275 BFGS: 695 17:06:08 -513.284603 1.343503 BFGS: 696 17:06:08 -513.294322 1.251973 BFGS: 697 17:06:08 -513.303946 1.201606 BFGS: 698 17:06:09 -513.313462 1.187625 BFGS: 699 17:06:09 -513.322662 1.210431 BFGS: 700 17:06:10 -513.331131 1.259325 BFGS: 701 17:06:10 -513.338629 1.298181 BFGS: 702 17:06:10 -513.345310 1.322586 BFGS: 703 17:06:11 -513.350700 1.335811 BFGS: 704 17:06:11 -513.354114 1.348605 BFGS: 705 17:06:12 -513.356198 1.364835 BFGS: 706 17:06:12 -513.357929 1.386058 BFGS: 707 17:06:13 -513.359886 1.411393 BFGS: 708 17:06:14 -513.362272 1.433845 BFGS: 709 17:06:14 -513.365257 1.443518 BFGS: 710 17:06:14 -513.368975 1.431384 BFGS: 711 17:06:15 -513.373545 1.394315 BFGS: 712 17:06:16 -513.378867 1.339484 BFGS: 713 17:06:16 -513.384621 1.284166 BFGS: 714 17:06:16 -513.390648 1.266236 BFGS: 715 17:06:17 -513.397374 1.239784 BFGS: 716 17:06:17 -513.405037 1.210526 BFGS: 717 17:06:18 -513.412237 1.202260 BFGS: 718 17:06:18 -513.417248 1.188349 BFGS: 719 17:06:19 -513.420568 1.166919 BFGS: 720 17:06:20 -513.423751 1.140554 BFGS: 721 17:06:20 -513.427795 1.126604 BFGS: 722 17:06:21 -513.432330 1.106605 BFGS: 723 17:06:22 -513.436030 1.123009 BFGS: 724 17:06:22 -513.438456 1.149317 BFGS: 725 17:06:23 -513.440323 1.172707 BFGS: 726 17:06:23 -513.442250 1.189334 BFGS: 727 17:06:24 -513.444436 1.195022 BFGS: 728 17:06:24 -513.446805 1.186960 BFGS: 729 17:06:25 -513.449349 1.167979 BFGS: 730 17:06:25 -513.452421 1.142808 BFGS: 731 17:06:26 -513.456705 1.114489 BFGS: 732 17:06:27 -513.462928 1.117495 BFGS: 733 17:06:27 -513.471553 1.187833 BFGS: 734 17:06:27 -513.482579 1.217308 BFGS: 735 17:06:28 -513.496579 1.178732 BFGS: 736 17:06:29 -513.515625 1.088959 BFGS: 737 17:06:29 -513.542600 1.092344 BFGS: 738 17:06:30 -513.574645 1.073166 BFGS: 739 17:06:30 -513.600993 1.035223 BFGS: 740 17:06:31 -513.616791 0.994994 BFGS: 741 17:06:31 -513.627338 0.955452 BFGS: 742 17:06:31 -513.640119 0.894213 BFGS: 743 17:06:32 -513.658336 0.907675 BFGS: 744 17:06:32 -513.681725 0.955663 BFGS: 745 17:06:32 -513.705619 0.842436 BFGS: 746 17:06:33 -513.728988 0.611677 BFGS: 747 17:06:33 -513.755104 0.611034 BFGS: 748 17:06:34 -513.787194 0.547887 BFGS: 749 17:06:34 -513.820853 0.490910 BFGS: 750 17:06:35 -513.848175 0.434209 BFGS: 751 17:06:35 -513.865031 0.315995 BFGS: 752 17:06:36 -513.876456 0.382356 BFGS: 753 17:06:36 -513.885771 0.359983 BFGS: 754 17:06:36 -513.893343 0.316848 BFGS: 755 17:06:37 -513.898920 0.378051 BFGS: 756 17:06:37 -513.903071 0.322638 BFGS: 757 17:06:38 -513.905947 0.190036 BFGS: 758 17:06:38 -513.907391 0.137040 BFGS: 759 17:06:39 -513.907929 0.113251 BFGS: 760 17:06:39 -513.908187 0.109355 BFGS: 761 17:06:40 -513.908393 0.104934 BFGS: 762 17:06:40 -513.908570 0.094472 BFGS: 763 17:06:40 -513.908736 0.106006 BFGS: 764 17:06:41 -513.908929 0.114398 BFGS: 765 17:06:41 -513.909205 0.113555 BFGS: 766 17:06:42 -513.909612 0.096675 BFGS: 767 17:06:42 -513.910158 0.081580 BFGS: 768 17:06:42 -513.910778 0.083789 BFGS: 769 17:06:43 -513.911367 0.063747 BFGS: 770 17:06:43 -513.911823 0.044308 BFGS: 771 17:06:43 -513.912088 0.031426 BFGS: 772 17:06:44 -513.912191 0.030829 BFGS: 773 17:06:44 -513.912221 0.030522 BFGS: 774 17:06:44 -513.912234 0.030183 BFGS: 775 17:06:44 -513.912241 0.030785 BFGS: 776 17:06:45 -513.912245 0.031310 BFGS: 777 17:06:45 -513.912247 0.033161 BFGS: 778 17:06:46 -513.912248 0.034238 BFGS: 779 17:06:46 -513.912249 0.035514 BFGS: 780 17:06:46 -513.912249 0.035250 BFGS: 781 17:06:47 -513.912249 0.034232 BFGS: 782 17:06:47 -513.912250 0.033333 BFGS: 783 17:06:47 -513.912252 0.032053 BFGS: 784 17:06:48 -513.912255 0.032173 BFGS: 785 17:06:48 -513.912266 0.032122 BFGS: 786 17:06:48 -513.912292 0.031460 BFGS: 787 17:06:49 -513.912354 0.033205 BFGS: 788 17:06:49 -513.912487 0.039110 BFGS: 789 17:06:49 -513.912700 0.037473 BFGS: 790 17:06:50 -513.912898 0.026175 BFGS: 791 17:06:50 -513.912976 0.008918 BFGS: 792 17:06:50 -513.912986 0.001321 BFGS: 793 17:06:51 -513.912987 0.001115 BFGS: 794 17:06:51 -513.912987 0.001140 BFGS: 795 17:06:51 -513.912987 0.001144 BFGS: 796 17:06:52 -513.912987 0.001147 BFGS: 797 17:06:52 -513.912987 0.001145 BFGS: 798 17:06:53 -513.912987 0.001143 BFGS: 799 17:06:53 -513.912987 0.001142 BFGS: 800 17:06:53 -513.912987 0.001131 BFGS: 801 17:06:54 -513.912987 0.001140 BFGS: 802 17:06:54 -513.912987 0.001274 BFGS: 803 17:06:54 -513.912987 0.001398 BFGS: 804 17:06:55 -513.912987 0.001394 BFGS: 805 17:06:55 -513.912987 0.001053 BFGS: 806 17:06:55 -513.912987 0.000506 BFGS: 807 17:06:56 -513.912987 0.000119 BFGS: 808 17:06:56 -513.912987 0.000014 BFGS: 809 17:06:57 -513.912987 0.000005 BFGS: 810 17:06:57 -513.912987 0.000002 BFGS: 811 17:06:58 -513.912987 0.000000 BFGS: 812 17:06:58 -513.912987 0.000000 BFGS: 813 17:06:58 -513.912987 0.000000 BFGS: 814 17:06:59 -513.912987 0.000000 BFGS: 815 17:06:59 -513.912987 0.000000 Minimization converged after 815 steps. Maximum force component: 1.2218773919239843e-08 eV/Angstrom Maximum stress component: 1.6681074439066407e-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 = [[7.09339694e-29 1.53649695e-28 4.32295419e-01] [2.49036873e-28 5.12165650e-28 7.75278695e-01] [0.00000000e+00 0.00000000e+00 8.91904716e-01] [6.38994716e-29 1.36577507e-28 6.53511960e-01] [2.25969753e-28 4.60949085e-28 5.42008449e-01] [1.36173231e-28 2.73155013e-28 3.20955543e-01] [3.05521925e-30 8.53609416e-30 2.05586361e-01] [2.50708090e-30 5.06830591e-30 8.16574945e-03] [3.33333333e-01 6.66666667e-01 1.05334880e-01] [3.33333333e-01 6.66666667e-01 9.91644149e-01] [3.33333333e-01 6.66666667e-01 8.76118717e-01] [3.33333333e-01 6.66666667e-01 7.59180255e-01] [3.33333333e-01 6.66666667e-01 6.21940472e-01] [3.33333333e-01 6.66666667e-01 2.21294028e-01] [3.33333333e-01 6.66666667e-01 4.66951591e-01] [3.33333333e-01 6.66666667e-01 3.38245070e-01] [6.66666667e-01 3.33333333e-01 3.52888777e-01] [6.66666667e-01 3.33333333e-01 1.22792837e-01] [6.66666667e-01 3.33333333e-01 2.37096966e-01] [6.66666667e-01 3.33333333e-01 7.47089764e-01] [6.66666667e-01 3.33333333e-01 5.07284036e-01] [6.66666667e-01 3.33333333e-01 6.34346785e-01] [6.66666667e-01 3.33333333e-01 9.77244750e-01] [6.66666667e-01 3.33333333e-01 8.61281536e-01] [2.12362787e-28 4.26804708e-28 5.97877456e-01] [1.68527242e-28 3.41443767e-28 4.87147359e-01] [7.17482485e-29 1.45113601e-28 3.76488992e-01] [3.11297296e-30 8.53609416e-30 2.61964000e-01] [5.59018946e-29 1.13103248e-28 7.89309489e-02] [1.39534882e-29 3.41443767e-29 7.17417969e-01] [0.00000000e+00 0.00000000e+00 9.51641198e-01] [2.72923998e-28 5.46310026e-28 8.35437370e-01] [3.33333333e-01 6.66666667e-01 9.33941500e-01] [3.33333333e-01 6.66666667e-01 8.17770606e-01] [3.33333333e-01 6.66666667e-01 4.88500753e-02] [3.33333333e-01 6.66666667e-01 6.79292401e-01] [3.33333333e-01 6.66666667e-01 1.62066256e-01] [3.33333333e-01 6.66666667e-01 2.79687284e-01] [3.33333333e-01 6.66666667e-01 5.26422128e-01] [3.33333333e-01 6.66666667e-01 4.02912423e-01] [6.66666667e-01 3.33333333e-01 4.47820674e-01] [6.66666667e-01 3.33333333e-01 2.96393523e-01] [6.66666667e-01 3.33333333e-01 5.71047862e-01] [6.66666667e-01 3.33333333e-01 1.80913919e-01] [6.66666667e-01 3.33333333e-01 6.91016818e-01] [6.66666667e-01 3.33333333e-01 3.42878051e-02] [6.66666667e-01 3.33333333e-01 8.02627300e-01] [6.66666667e-01 3.33333333e-01 9.17601968e-01]] cellpar = Cell([[3.414763125246895, 3.139210369657512e-18, -2.430519804562553e-16], [-1.7073815626234474, 2.957271614370187, -2.5012615586553025e-14], [-4.52657971021235e-15, -5.747762057222816e-13, 37.07880512124794]]) forces = [[-1.65944550e-25 -2.10713132e-23 1.35931013e-09] [ 1.36626754e-24 1.73461143e-22 -1.11899888e-08] [ 2.88271405e-25 3.66100660e-23 -2.36171485e-09] [-3.45384843e-26 -4.38562894e-24 2.82916863e-10] [ 6.59409809e-25 8.37269145e-23 -5.40122210e-09] [ 2.21249548e-25 2.81085269e-23 -1.81327426e-09] [ 4.28414725e-26 5.44448674e-24 -3.51223765e-10] [-7.33099454e-25 -9.30764844e-23 6.00436915e-09] [-6.21182458e-25 -7.88765291e-23 5.08832381e-09] [-1.84786346e-25 -2.34638075e-23 1.51364990e-09] [-3.50181188e-25 -4.44598470e-23 2.86810412e-09] [-1.33932353e-25 -1.69991702e-23 1.09661624e-09] [ 2.46235588e-26 3.12665116e-24 -2.01700223e-10] [-7.28403221e-26 -9.26371524e-24 5.97602143e-10] [ 1.54588905e-25 1.96440893e-23 -1.26723351e-09] [ 1.39735546e-25 1.77699963e-23 -1.14632937e-09] [-1.06011739e-24 -1.34626318e-22 8.68473553e-09] [ 1.29492307e-25 1.64353321e-23 -1.06024626e-09] [ 5.24212851e-25 6.65635187e-23 -4.29401168e-09] [ 5.36649954e-25 6.81427577e-23 -4.39588836e-09] [-1.59993490e-25 -2.03156593e-23 1.31056290e-09] [ 4.75790703e-25 6.04278389e-23 -3.89819264e-09] [-3.13473559e-27 -3.98042572e-25 2.56777208e-11] [ 3.57274435e-25 4.53517688e-23 -2.92564840e-09] [-4.19813587e-25 -5.33071052e-23 3.43884062e-09] [ 2.20712209e-25 2.80329499e-23 -1.80840200e-09] [-1.40761898e-25 -1.78736695e-23 1.15303018e-09] [-1.07825786e-25 -1.36915066e-23 8.83238901e-10] [-2.32540884e-25 -2.95284971e-23 1.90488294e-09] [-3.89808313e-25 -4.94970944e-23 3.19305688e-09] [ 1.05820617e-24 1.34368942e-22 -8.66813863e-09] [-3.88011989e-25 -4.92763475e-23 3.17881329e-09] [ 2.21711314e-25 2.81524674e-23 -1.81611528e-09] [-2.50667685e-25 -3.18292905e-23 2.05330709e-09] [ 1.02581738e-25 1.30256277e-23 -8.40283064e-10] [-6.62386685e-25 -8.41085610e-23 5.42584211e-09] [ 1.22583020e-24 1.55657185e-22 -1.00414413e-08] [ 3.22174421e-25 4.09108999e-23 -2.63916159e-09] [-4.24440705e-25 -5.38946475e-23 3.47674297e-09] [-1.71143793e-25 -2.17305908e-23 1.40184011e-09] [-3.27998213e-26 -4.16302021e-24 2.68557179e-10] [ 5.67868187e-25 7.21067877e-23 -4.65160788e-09] [ 2.53136419e-25 3.21427655e-23 -2.07352936e-09] [-5.46774250e-25 -6.94292331e-23 4.47887887e-09] [ 2.61804318e-25 3.32433984e-23 -2.14453117e-09] [-3.99935890e-26 -5.07830743e-24 3.27601542e-10] [-1.49163892e-24 -1.89409055e-22 1.22187739e-08] [-3.36284282e-25 -4.27007180e-23 2.75462273e-09]] stress = [-1.66810744e-10 -1.66810744e-10 -7.25305161e-11 -3.31434931e-24 1.68623336e-25 3.78015150e-26] energy per atom = -10.706520562284696 =============================================== ==== 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 17:07:10 -139.411723 3.226807 BFGS: 1 17:07:10 -139.853760 3.216078 BFGS: 2 17:07:11 -140.331601 3.204020 BFGS: 3 17:07:11 -140.807662 3.191479 BFGS: 4 17:07:11 -141.281847 3.178421 BFGS: 5 17:07:11 -141.754061 3.164817 BFGS: 6 17:07:12 -142.224207 3.150641 BFGS: 7 17:07:12 -142.692187 3.135870 BFGS: 8 17:07:12 -143.157903 3.120481 BFGS: 9 17:07:12 -143.621255 3.104455 BFGS: 10 17:07:12 -144.082141 3.087773 BFGS: 11 17:07:13 -144.540460 3.070418 BFGS: 12 17:07:13 -144.996106 3.052373 BFGS: 13 17:07:13 -145.448972 3.033622 BFGS: 14 17:07:13 -145.898951 3.014148 BFGS: 15 17:07:14 -146.347090 3.008035 BFGS: 16 17:07:14 -146.795025 2.994797 BFGS: 17 17:07:14 -147.239527 2.973200 BFGS: 18 17:07:15 -147.680722 2.952770 BFGS: 19 17:07:15 -148.118472 2.929779 BFGS: 20 17:07:15 -148.552640 2.905902 BFGS: 21 17:07:15 -148.983111 2.881146 BFGS: 22 17:07:16 -149.409765 2.855510 BFGS: 23 17:07:16 -149.832474 2.828988 BFGS: 24 17:07:16 -150.251110 2.801566 BFGS: 25 17:07:16 -150.665538 2.773232 BFGS: 26 17:07:16 -151.075622 2.743967 BFGS: 27 17:07:16 -151.481222 2.713756 BFGS: 28 17:07:16 -151.882194 2.682578 BFGS: 29 17:07:16 -152.278392 2.650416 BFGS: 30 17:07:16 -152.669668 2.617249 BFGS: 31 17:07:17 -153.055868 2.583057 BFGS: 32 17:07:17 -153.436839 2.547820 BFGS: 33 17:07:17 -153.812421 2.511516 BFGS: 34 17:07:17 -154.182452 2.474125 BFGS: 35 17:07:18 -154.546769 2.435623 BFGS: 36 17:07:18 -154.905202 2.395990 BFGS: 37 17:07:18 -155.257602 2.355477 BFGS: 38 17:07:18 -155.603774 2.313514 BFGS: 39 17:07:19 -155.943539 2.270351 BFGS: 40 17:07:19 -156.276714 2.225963 BFGS: 41 17:07:19 -156.603114 2.180326 BFGS: 42 17:07:20 -156.922551 2.133416 BFGS: 43 17:07:20 -157.234831 2.085208 BFGS: 44 17:07:21 -157.539758 2.035676 BFGS: 45 17:07:21 -157.837132 1.984795 BFGS: 46 17:07:21 -158.126748 1.932537 BFGS: 47 17:07:21 -158.408399 1.878878 BFGS: 48 17:07:22 -158.681873 1.823789 BFGS: 49 17:07:22 -158.946974 1.767716 BFGS: 50 17:07:22 -159.203583 1.710204 BFGS: 51 17:07:23 -159.451391 1.650850 BFGS: 52 17:07:23 -159.690122 1.589830 BFGS: 53 17:07:23 -159.919552 1.527206 BFGS: 54 17:07:23 -160.139448 1.462974 BFGS: 55 17:07:24 -160.349569 1.397113 BFGS: 56 17:07:24 -160.549672 1.329595 BFGS: 57 17:07:24 -160.739507 1.260391 BFGS: 58 17:07:25 -160.918821 1.189472 BFGS: 59 17:07:25 -161.087356 1.116808 BFGS: 60 17:07:25 -161.244852 1.042371 BFGS: 61 17:07:25 -161.391043 0.966131 BFGS: 62 17:07:26 -161.525660 0.888062 BFGS: 63 17:07:26 -161.648432 0.808135 BFGS: 64 17:07:26 -161.759131 0.726704 BFGS: 65 17:07:27 -161.857494 0.643168 BFGS: 66 17:07:27 -161.943180 0.557576 BFGS: 67 17:07:27 -162.015908 0.470000 BFGS: 68 17:07:27 -162.075397 0.380486 BFGS: 69 17:07:28 -162.121375 0.289049 BFGS: 70 17:07:28 -162.153578 0.195740 BFGS: 71 17:07:28 -162.171774 0.100714 BFGS: 72 17:07:29 -162.176148 0.023784 BFGS: 73 17:07:29 -162.176169 0.025404 BFGS: 74 17:07:30 -162.176365 0.036457 BFGS: 75 17:07:30 -162.176703 0.050310 BFGS: 76 17:07:30 -162.177561 0.077214 BFGS: 77 17:07:30 -162.179180 0.115128 BFGS: 78 17:07:30 -162.180994 0.148501 BFGS: 79 17:07:31 -162.184189 0.179950 BFGS: 80 17:07:31 -162.189539 0.207291 BFGS: 81 17:07:31 -162.197298 0.235252 BFGS: 82 17:07:31 -162.207682 0.263067 BFGS: 83 17:07:31 -162.220751 0.291825 BFGS: 84 17:07:32 -162.236504 0.320555 BFGS: 85 17:07:32 -162.254906 0.350010 BFGS: 86 17:07:32 -162.275914 0.380118 BFGS: 87 17:07:32 -162.299479 0.410620 BFGS: 88 17:07:33 -162.325516 0.440360 BFGS: 89 17:07:33 -162.354012 0.471417 BFGS: 90 17:07:33 -162.384902 0.501558 BFGS: 91 17:07:34 -162.418158 0.531858 BFGS: 92 17:07:34 -162.453744 0.561895 BFGS: 93 17:07:34 -162.491643 0.592540 BFGS: 94 17:07:35 -162.531812 0.622829 BFGS: 95 17:07:35 -162.574241 0.653237 BFGS: 96 17:07:36 -162.618916 0.683929 BFGS: 97 17:07:36 -162.665823 0.714634 BFGS: 98 17:07:36 -162.714962 0.745469 BFGS: 99 17:07:37 -162.766302 0.776440 BFGS: 100 17:07:37 -162.819841 0.807552 BFGS: 101 17:07:37 -162.875581 0.838911 BFGS: 102 17:07:37 -162.933510 0.870360 BFGS: 103 17:07:38 -162.993635 0.902313 BFGS: 104 17:07:38 -163.055952 0.934117 BFGS: 105 17:07:38 -163.120440 0.966054 BFGS: 106 17:07:39 -163.187170 0.998299 BFGS: 107 17:07:39 -163.256127 1.030698 BFGS: 108 17:07:39 -163.327320 1.063323 BFGS: 109 17:07:39 -163.400763 1.096173 BFGS: 110 17:07:39 -163.476479 1.129282 BFGS: 111 17:07:40 -163.554483 1.162638 BFGS: 112 17:07:40 -163.634800 1.196255 BFGS: 113 17:07:40 -163.717461 1.230146 BFGS: 114 17:07:40 -163.802503 1.264325 BFGS: 115 17:07:40 -163.889967 1.298807 BFGS: 116 17:07:41 -163.979905 1.333964 BFGS: 117 17:07:41 -164.072350 1.369005 BFGS: 118 17:07:41 -164.167402 1.404825 BFGS: 119 17:07:41 -164.265116 1.440607 BFGS: 120 17:07:42 -164.365603 1.476854 BFGS: 121 17:07:42 -164.468997 1.514136 BFGS: 122 17:07:42 -164.575371 1.551388 BFGS: 123 17:07:43 -164.684931 1.589246 BFGS: 124 17:07:43 -164.797857 1.627528 BFGS: 125 17:07:43 -164.914395 1.666453 BFGS: 126 17:07:44 -165.034899 1.708189 BFGS: 127 17:07:44 -165.159647 1.748294 BFGS: 128 17:07:45 -165.289405 1.790010 BFGS: 129 17:07:45 -165.424697 1.832518 BFGS: 130 17:07:45 -165.566393 1.876268 BFGS: 131 17:07:46 -165.715676 1.921767 BFGS: 132 17:07:46 -165.874172 1.968997 BFGS: 133 17:07:46 -166.044408 2.018393 BFGS: 134 17:07:47 -166.230086 2.070997 BFGS: 135 17:07:47 -166.436979 2.127249 BFGS: 136 17:07:47 -166.674644 2.188847 BFGS: 137 17:07:48 -166.959238 2.257414 BFGS: 138 17:07:48 -167.319459 2.337299 BFGS: 139 17:07:48 -167.805670 2.432052 BFGS: 140 17:07:49 -168.459933 3.093250 BFGS: 141 17:07:49 -169.182269 3.750597 BFGS: 142 17:07:50 -169.976551 4.368781 BFGS: 143 17:07:50 -170.844047 4.919240 BFGS: 144 17:07:51 -171.784799 5.392655 BFGS: 145 17:07:51 -172.797201 5.778724 BFGS: 146 17:07:52 -173.878763 6.084479 BFGS: 147 17:07:52 -175.025869 6.316860 BFGS: 148 17:07:52 -176.188105 6.600989 BFGS: 149 17:07:53 -177.348375 6.878789 BFGS: 150 17:07:53 -178.497560 7.090409 BFGS: 151 17:07:54 -179.627767 7.235225 BFGS: 152 17:07:54 -180.733280 7.302252 BFGS: 153 17:07:54 -181.827084 7.297909 BFGS: 154 17:07:55 -182.906532 7.211881 BFGS: 155 17:07:55 -183.970563 7.040447 BFGS: 156 17:07:55 -185.018469 6.783515 BFGS: 157 17:07:56 -186.049515 6.443629 BFGS: 158 17:07:56 -187.062788 6.025247 BFGS: 159 17:07:56 -188.056155 5.534823 BFGS: 160 17:07:57 -189.027649 4.980804 BFGS: 161 17:07:57 -189.976007 4.389056 BFGS: 162 17:07:57 -190.736624 3.863806 BFGS: 163 17:07:58 -191.356133 3.417148 BFGS: 164 17:07:58 -191.876731 3.053337 BFGS: 165 17:07:58 -192.328600 2.740945 BFGS: 166 17:07:59 -192.730043 2.499878 BFGS: 167 17:07:59 -193.095296 2.509752 BFGS: 168 17:07:59 -193.434538 2.523494 BFGS: 169 17:08:00 -193.755474 2.539428 BFGS: 170 17:08:00 -194.063993 2.556378 BFGS: 171 17:08:00 -194.364286 2.573476 BFGS: 172 17:08:01 -194.660010 2.592407 BFGS: 173 17:08:01 -194.953976 2.612886 BFGS: 174 17:08:01 -195.248102 2.634747 BFGS: 175 17:08:02 -195.541366 2.654584 BFGS: 176 17:08:02 -195.841657 2.675520 BFGS: 177 17:08:02 -196.174313 2.703044 BFGS: 178 17:08:03 -196.603716 2.744847 BFGS: 179 17:08:03 -197.177547 2.966635 BFGS: 180 17:08:04 -197.876892 3.684037 BFGS: 181 17:08:04 -198.642165 4.377983 BFGS: 182 17:08:04 -199.451758 4.991758 BFGS: 183 17:08:04 -200.301858 5.508183 BFGS: 184 17:08:05 -201.191639 5.922105 BFGS: 185 17:08:05 -202.122116 6.237573 BFGS: 186 17:08:06 -203.098173 6.463723 BFGS: 187 17:08:06 -204.128671 6.610106 BFGS: 188 17:08:06 -205.228518 6.685116 BFGS: 189 17:08:07 -206.420755 6.688354 BFGS: 190 17:08:07 -207.743175 6.619516 BFGS: 191 17:08:07 -209.023431 6.511747 BFGS: 192 17:08:08 -210.209860 6.380514 BFGS: 193 17:08:08 -211.331127 6.397771 BFGS: 194 17:08:08 -212.408993 6.624152 BFGS: 195 17:08:09 -213.456289 6.771241 BFGS: 196 17:08:09 -214.482147 6.848971 BFGS: 197 17:08:09 -215.507879 6.859263 BFGS: 198 17:08:10 -216.725415 6.749186 BFGS: 199 17:08:10 -217.966217 6.574393 BFGS: 200 17:08:10 -219.424895 6.294678 BFGS: 201 17:08:10 -220.733525 5.989559 BFGS: 202 17:08:11 -221.775347 5.730503 BFGS: 203 17:08:11 -222.679215 5.506039 BFGS: 204 17:08:11 -223.496747 5.311216 BFGS: 205 17:08:12 -224.251505 5.142950 BFGS: 206 17:08:12 -224.956201 5.227129 BFGS: 207 17:08:12 -225.620375 5.498419 BFGS: 208 17:08:12 -226.254756 5.744661 BFGS: 209 17:08:13 -226.879137 5.972144 BFGS: 210 17:08:13 -227.516765 6.186672 BFGS: 211 17:08:13 -228.194089 6.393845 BFGS: 212 17:08:14 -228.985179 6.610984 BFGS: 213 17:08:14 -230.092076 6.880982 BFGS: 214 17:08:14 -231.424597 7.164484 BFGS: 215 17:08:15 -232.738242 7.387586 BFGS: 216 17:08:15 -234.081013 7.554986 BFGS: 217 17:08:15 -235.338582 7.643548 BFGS: 218 17:08:16 -236.511267 7.661030 BFGS: 219 17:08:16 -237.594313 7.614369 BFGS: 220 17:08:16 -238.585218 7.512827 BFGS: 221 17:08:17 -239.494872 7.367513 BFGS: 222 17:08:17 -240.329914 7.189292 BFGS: 223 17:08:17 -241.099024 7.002583 BFGS: 224 17:08:17 -241.811307 6.786313 BFGS: 225 17:08:17 -242.472995 6.564054 BFGS: 226 17:08:18 -243.092767 6.335395 BFGS: 227 17:08:18 -243.675613 6.106394 BFGS: 228 17:08:18 -244.227203 5.879427 BFGS: 229 17:08:19 -244.751351 5.656127 BFGS: 230 17:08:19 -245.251642 5.437526 BFGS: 231 17:08:20 -245.730783 5.224317 BFGS: 232 17:08:20 -246.190724 5.016733 BFGS: 233 17:08:21 -246.632994 4.815223 BFGS: 234 17:08:21 -247.059080 4.619244 BFGS: 235 17:08:21 -247.470939 4.429129 BFGS: 236 17:08:21 -247.868588 4.243690 BFGS: 237 17:08:22 -248.255218 4.062494 BFGS: 238 17:08:22 -248.632375 3.885000 BFGS: 239 17:08:23 -249.001435 3.710567 BFGS: 240 17:08:23 -249.364543 3.538700 BFGS: 241 17:08:23 -249.724029 3.368963 BFGS: 242 17:08:23 -250.082872 3.201438 BFGS: 243 17:08:24 -250.439743 3.053057 BFGS: 244 17:08:24 -250.798393 3.130778 BFGS: 245 17:08:24 -251.160245 3.200836 BFGS: 246 17:08:25 -251.526796 3.259518 BFGS: 247 17:08:25 -251.899941 3.300375 BFGS: 248 17:08:25 -252.281954 3.320122 BFGS: 249 17:08:26 -252.672831 3.305045 BFGS: 250 17:08:26 -253.079024 3.246845 BFGS: 251 17:08:26 -253.495121 3.125003 BFGS: 252 17:08:27 -253.935846 2.926141 BFGS: 253 17:08:27 -254.384749 2.631056 BFGS: 254 17:08:27 -254.842079 2.238145 BFGS: 255 17:08:28 -255.280650 1.772320 BFGS: 256 17:08:28 -255.686077 1.631669 BFGS: 257 17:08:28 -256.057875 1.989315 BFGS: 258 17:08:29 -256.404188 2.283084 BFGS: 259 17:08:29 -256.734205 2.505295 BFGS: 260 17:08:29 -257.054648 2.660089 BFGS: 261 17:08:30 -257.368916 2.758829 BFGS: 262 17:08:30 -257.679173 2.816325 BFGS: 263 17:08:30 -257.990688 2.838938 BFGS: 264 17:08:31 -258.311131 2.829620 BFGS: 265 17:08:31 -258.648333 2.795402 BFGS: 266 17:08:31 -259.011884 2.879398 BFGS: 267 17:08:32 -259.374905 3.168906 BFGS: 268 17:08:32 -259.749016 3.451039 BFGS: 269 17:08:32 -260.149593 3.730894 BFGS: 270 17:08:33 -260.631671 4.037828 BFGS: 271 17:08:33 -260.883762 4.081316 BFGS: 272 17:08:33 -261.216142 4.177409 BFGS: 273 17:08:34 -261.527279 4.241452 BFGS: 274 17:08:34 -261.832318 4.279296 BFGS: 275 17:08:35 -262.217392 4.485853 BFGS: 276 17:08:35 -262.611512 4.449435 BFGS: 277 17:08:35 -263.052746 4.449577 BFGS: 278 17:08:36 -263.626030 4.864066 BFGS: 279 17:08:36 -264.226171 5.481215 BFGS: 280 17:08:36 -264.870402 6.016037 BFGS: 281 17:08:37 -265.560152 6.446344 BFGS: 282 17:08:37 -266.294630 6.742065 BFGS: 283 17:08:37 -267.077402 6.901510 BFGS: 284 17:08:38 -267.920617 6.923110 BFGS: 285 17:08:38 -268.853623 6.811159 BFGS: 286 17:08:38 -269.859922 6.594491 BFGS: 287 17:08:39 -270.776862 6.362386 BFGS: 288 17:08:39 -271.636497 6.138778 BFGS: 289 17:08:40 -272.461346 5.930502 BFGS: 290 17:08:40 -273.259395 5.990007 BFGS: 291 17:08:40 -274.033383 6.064147 BFGS: 292 17:08:41 -274.789920 6.067120 BFGS: 293 17:08:41 -275.557746 5.970277 BFGS: 294 17:08:42 -276.335432 5.875460 BFGS: 295 17:08:42 -277.107607 5.785243 BFGS: 296 17:08:42 -277.887333 5.752319 BFGS: 297 17:08:43 -278.615378 5.780361 BFGS: 298 17:08:44 -279.341232 5.867378 BFGS: 299 17:08:44 -280.117336 5.969514 BFGS: 300 17:08:45 -280.889669 6.081941 BFGS: 301 17:08:45 -281.665146 6.222690 BFGS: 302 17:08:45 -282.479729 6.387476 BFGS: 303 17:08:46 -283.316851 6.608049 BFGS: 304 17:08:46 -284.118588 6.793315 BFGS: 305 17:08:46 -284.912825 6.970845 BFGS: 306 17:08:47 -285.703270 7.134663 BFGS: 307 17:08:47 -286.495424 7.276621 BFGS: 308 17:08:47 -287.292313 7.388217 BFGS: 309 17:08:48 -288.095452 7.737800 BFGS: 310 17:08:48 -288.912264 8.263218 BFGS: 311 17:08:48 -289.747160 8.747473 BFGS: 312 17:08:48 -290.610594 9.168598 BFGS: 313 17:08:49 -291.510455 9.496939 BFGS: 314 17:08:49 -292.261972 9.654971 BFGS: 315 17:08:49 -292.921446 9.705959 BFGS: 316 17:08:50 -293.419485 9.657804 BFGS: 317 17:08:50 -293.955576 9.617122 BFGS: 318 17:08:50 -294.352601 9.527388 BFGS: 319 17:08:50 -294.762657 9.443154 BFGS: 320 17:08:50 -295.127542 9.350665 BFGS: 321 17:08:51 -295.472589 9.276204 BFGS: 322 17:08:51 -295.805410 9.191807 BFGS: 323 17:08:51 -296.124656 9.120948 BFGS: 324 17:08:51 -296.435106 9.056137 BFGS: 325 17:08:52 -296.739490 9.108610 BFGS: 326 17:08:52 -297.041899 9.284605 BFGS: 327 17:08:52 -297.348239 9.475872 BFGS: 328 17:08:53 -297.666475 9.658123 BFGS: 329 17:08:53 -298.000829 9.857803 BFGS: 330 17:08:53 -298.360088 10.062189 BFGS: 331 17:08:54 -298.750114 10.288347 BFGS: 332 17:08:54 -299.178650 10.544951 BFGS: 333 17:08:54 -299.652314 10.840090 BFGS: 334 17:08:55 -300.178191 11.196401 BFGS: 335 17:08:55 -300.758149 11.617106 BFGS: 336 17:08:56 -301.385387 12.109677 BFGS: 337 17:08:56 -302.042379 12.663652 BFGS: 338 17:08:56 -302.702257 13.253381 BFGS: 339 17:08:57 -303.352747 13.782625 BFGS: 340 17:08:57 -303.992665 14.230442 BFGS: 341 17:08:57 -304.626334 14.565846 BFGS: 342 17:08:58 -305.259210 14.788042 BFGS: 343 17:08:58 -305.897545 14.887213 BFGS: 344 17:08:58 -306.546740 14.907626 BFGS: 345 17:08:59 -307.211310 14.798624 BFGS: 346 17:08:59 -307.891139 14.622651 BFGS: 347 17:08:59 -308.588249 14.324715 BFGS: 348 17:09:00 -309.297325 14.007642 BFGS: 349 17:09:00 -310.020106 13.542355 BFGS: 350 17:09:00 -310.746665 13.134378 BFGS: 351 17:09:01 -311.481947 12.544125 BFGS: 352 17:09:01 -312.210168 12.101538 BFGS: 353 17:09:01 -312.941245 11.467830 BFGS: 354 17:09:01 -313.664779 10.971593 BFGS: 355 17:09:02 -314.384563 10.370008 BFGS: 356 17:09:02 -315.102069 9.848118 BFGS: 357 17:09:02 -315.815902 9.273621 BFGS: 358 17:09:03 -316.531196 8.905502 BFGS: 359 17:09:03 -317.246172 9.717861 BFGS: 360 17:09:04 -317.964129 10.565161 BFGS: 361 17:09:04 -318.683712 11.354591 BFGS: 362 17:09:04 -319.407369 12.153611 BFGS: 363 17:09:05 -320.134004 12.887771 BFGS: 364 17:09:05 -320.864631 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0.394537 BFGS: 1012 17:12:50 -450.366214 0.391939 BFGS: 1013 17:12:50 -450.367869 0.389282 BFGS: 1014 17:12:51 -450.369517 0.386564 BFGS: 1015 17:12:51 -450.371156 0.383792 BFGS: 1016 17:12:52 -450.372786 0.380972 BFGS: 1017 17:12:52 -450.374406 0.378108 BFGS: 1018 17:12:52 -450.376016 0.375206 BFGS: 1019 17:12:53 -450.377616 0.372269 BFGS: 1020 17:12:53 -450.379205 0.369302 BFGS: 1021 17:12:53 -450.380782 0.366306 BFGS: 1022 17:12:54 -450.382348 0.363285 BFGS: 1023 17:12:55 -450.383902 0.360242 BFGS: 1024 17:12:55 -450.385445 0.357178 BFGS: 1025 17:12:55 -450.386975 0.354095 BFGS: 1026 17:12:55 -450.388484 0.351047 BFGS: 1027 17:12:56 -450.389988 0.347926 BFGS: 1028 17:12:56 -450.391480 0.344826 BFGS: 1029 17:12:57 -450.392960 0.341686 BFGS: 1030 17:12:57 -450.394426 0.338538 BFGS: 1031 17:12:57 -450.395879 0.335374 BFGS: 1032 17:12:58 -450.397319 0.332201 BFGS: 1033 17:12:58 -450.398746 0.329016 BFGS: 1034 17:12:59 -450.400159 0.325823 BFGS: 1035 17:12:59 -450.401559 0.322622 BFGS: 1036 17:12:59 -450.402945 0.319412 BFGS: 1037 17:12:59 -450.404318 0.316195 BFGS: 1038 17:13:00 -450.405677 0.312971 BFGS: 1039 17:13:00 -450.407022 0.309740 BFGS: 1040 17:13:01 -450.408354 0.306503 BFGS: 1041 17:13:01 -450.409672 0.303260 BFGS: 1042 17:13:01 -450.410976 0.300011 BFGS: 1043 17:13:02 -450.412266 0.296757 BFGS: 1044 17:13:02 -450.413542 0.293497 BFGS: 1045 17:13:02 -450.414804 0.290232 BFGS: 1046 17:13:03 -450.416052 0.286963 BFGS: 1047 17:13:03 -450.417287 0.283688 BFGS: 1048 17:13:03 -450.418507 0.280409 BFGS: 1049 17:13:04 -450.419713 0.277125 BFGS: 1050 17:13:04 -450.420904 0.273837 BFGS: 1051 17:13:04 -450.422082 0.270545 BFGS: 1052 17:13:05 -450.423246 0.267249 BFGS: 1053 17:13:05 -450.424395 0.263949 BFGS: 1054 17:13:05 -450.425530 0.260645 BFGS: 1055 17:13:06 -450.426651 0.257337 BFGS: 1056 17:13:06 -450.427758 0.254025 BFGS: 1057 17:13:06 -450.428919 0.247529 BFGS: 1058 17:13:07 -450.430082 0.235515 BFGS: 1059 17:13:07 -450.431096 0.216729 BFGS: 1060 17:13:08 -450.431758 0.255155 BFGS: 1061 17:13:08 -450.433571 0.232093 BFGS: 1062 17:13:08 -450.435047 0.214307 BFGS: 1063 17:13:09 -450.436303 0.197241 BFGS: 1064 17:13:09 -450.437380 0.185717 BFGS: 1065 17:13:09 -450.438317 0.180700 BFGS: 1066 17:13:10 -450.439148 0.175878 BFGS: 1067 17:13:10 -450.439902 0.176318 BFGS: 1068 17:13:10 -450.440603 0.177981 BFGS: 1069 17:13:11 -450.441264 0.182799 BFGS: 1070 17:13:11 -450.441904 0.187511 BFGS: 1071 17:13:12 -450.442528 0.191444 BFGS: 1072 17:13:12 -450.443143 0.194705 BFGS: 1073 17:13:12 -450.443754 0.197367 BFGS: 1074 17:13:13 -450.444363 0.199493 BFGS: 1075 17:13:13 -450.444973 0.201138 BFGS: 1076 17:13:13 -450.445585 0.202349 BFGS: 1077 17:13:14 -450.446201 0.203165 BFGS: 1078 17:13:14 -450.446818 0.203730 BFGS: 1079 17:13:14 -450.447439 0.203857 BFGS: 1080 17:13:15 -450.448063 0.203691 BFGS: 1081 17:13:15 -450.448690 0.203243 BFGS: 1082 17:13:15 -450.449319 0.202538 BFGS: 1083 17:13:16 -450.449950 0.201591 BFGS: 1084 17:13:16 -450.450582 0.200419 BFGS: 1085 17:13:16 -450.451216 0.199034 BFGS: 1086 17:13:17 -450.451849 0.197451 BFGS: 1087 17:13:17 -450.452482 0.195679 BFGS: 1088 17:13:18 -450.453115 0.193729 BFGS: 1089 17:13:18 -450.453744 0.191694 BFGS: 1090 17:13:18 -450.454372 0.189331 BFGS: 1091 17:13:19 -450.454998 0.186934 BFGS: 1092 17:13:19 -450.455617 0.184563 BFGS: 1093 17:13:19 -450.456235 0.181888 BFGS: 1094 17:13:20 -450.456848 0.179063 BFGS: 1095 17:13:20 -450.457455 0.176115 BFGS: 1096 17:13:21 -450.458056 0.173609 BFGS: 1097 17:13:21 -450.458651 0.171408 BFGS: 1098 17:13:22 -450.459238 0.169023 BFGS: 1099 17:13:22 -450.459818 0.166463 BFGS: 1100 17:13:23 -450.460389 0.163734 BFGS: 1101 17:13:23 -450.460951 0.160843 BFGS: 1102 17:13:24 -450.461503 0.157797 BFGS: 1103 17:13:24 -450.462044 0.154603 BFGS: 1104 17:13:24 -450.462575 0.151266 BFGS: 1105 17:13:25 -450.463095 0.147792 BFGS: 1106 17:13:25 -450.463602 0.144186 BFGS: 1107 17:13:25 -450.464098 0.140454 BFGS: 1108 17:13:26 -450.464580 0.136600 BFGS: 1109 17:13:26 -450.465049 0.132629 BFGS: 1110 17:13:26 -450.465504 0.128545 BFGS: 1111 17:13:26 -450.465944 0.124351 BFGS: 1112 17:13:26 -450.466370 0.120052 BFGS: 1113 17:13:26 -450.466781 0.115650 BFGS: 1114 17:13:26 -450.467177 0.111362 BFGS: 1115 17:13:26 -450.467557 0.106816 BFGS: 1116 17:13:27 -450.467920 0.102163 BFGS: 1117 17:13:27 -450.468267 0.097393 BFGS: 1118 17:13:27 -450.468597 0.092533 BFGS: 1119 17:13:27 -450.468909 0.087583 BFGS: 1120 17:13:27 -450.469203 0.082547 BFGS: 1121 17:13:27 -450.469480 0.077425 BFGS: 1122 17:13:28 -450.469738 0.072217 BFGS: 1123 17:13:28 -450.469977 0.066923 BFGS: 1124 17:13:28 -450.470203 0.061542 BFGS: 1125 17:13:29 -450.470416 0.056478 BFGS: 1126 17:13:29 -450.470608 0.051358 BFGS: 1127 17:13:29 -450.470779 0.046138 BFGS: 1128 17:13:30 -450.470942 0.040862 BFGS: 1129 17:13:30 -450.471090 0.035934 BFGS: 1130 17:13:31 -450.471217 0.030942 BFGS: 1131 17:13:31 -450.471323 0.025959 BFGS: 1132 17:13:32 -450.471410 0.020970 BFGS: 1133 17:13:32 -450.471478 0.015984 BFGS: 1134 17:13:33 -450.471525 0.010994 BFGS: 1135 17:13:33 -450.471553 0.006015 BFGS: 1136 17:13:33 -450.471562 0.001255 BFGS: 1137 17:13:33 -450.471562 0.001169 BFGS: 1138 17:13:34 -450.471563 0.000803 BFGS: 1139 17:13:34 -450.471563 0.000743 BFGS: 1140 17:13:35 -450.471563 0.000215 BFGS: 1141 17:13:35 -450.471563 0.000098 BFGS: 1142 17:13:35 -450.471563 0.000029 BFGS: 1143 17:13:36 -450.471563 0.000012 BFGS: 1144 17:13:36 -450.471563 0.000002 BFGS: 1145 17:13:37 -450.471563 0.000001 BFGS: 1146 17:13:37 -450.471563 0.000000 BFGS: 1147 17:13:37 -450.471563 0.000000 BFGS: 1148 17:13:38 -450.471563 0.000000 Minimization converged after 1148 steps. Maximum force component: 1.496846784059542e-08 eV/Angstrom Maximum stress component: 8.778996076384676e-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 6.24970803e-01] [0.00000000e+00 0.00000000e+00 1.84633447e-02] [0.00000000e+00 0.00000000e+00 9.19285567e-01] [0.00000000e+00 0.00000000e+00 1.21375650e-01] [0.00000000e+00 0.00000000e+00 8.11787422e-01] [0.00000000e+00 0.00000000e+00 5.26707027e-01] [0.00000000e+00 0.00000000e+00 3.79237927e-01] [0.00000000e+00 0.00000000e+00 2.17293334e-01] [3.33333333e-01 6.66666667e-01 2.90023840e-01] [3.33333333e-01 6.66666667e-01 1.90772478e-01] [3.33333333e-01 6.66666667e-01 9.29845880e-02] [3.33333333e-01 6.66666667e-01 9.45540841e-01] [3.33333333e-01 6.66666667e-01 3.91477032e-01] [3.33333333e-01 6.66666667e-01 8.24927645e-01] [3.33333333e-01 6.66666667e-01 5.52529246e-01] [3.33333333e-01 6.66666667e-01 7.22155325e-01] [6.66666667e-01 3.33333333e-01 9.34536968e-01] [6.66666667e-01 3.33333333e-01 5.39292426e-01] [6.66666667e-01 3.33333333e-01 3.06371314e-01] [6.66666667e-01 3.33333333e-01 8.36904451e-01] [6.66666667e-01 3.33333333e-01 1.58481307e-01] [6.66666667e-01 3.33333333e-01 6.40400608e-01] [6.66666667e-01 3.33333333e-01 4.04558575e-01] [6.66666667e-01 3.33333333e-01 7.39516392e-01] [0.00000000e+00 0.00000000e+00 8.62159747e-01] [0.00000000e+00 0.00000000e+00 7.05235646e-01] [0.00000000e+00 0.00000000e+00 5.74938854e-01] [0.00000000e+00 0.00000000e+00 4.76115700e-01] [0.00000000e+00 0.00000000e+00 3.24206001e-01] [0.00000000e+00 0.00000000e+00 9.68737456e-01] [2.36440207e-29 4.71141689e-29 1.70092018e-01] [0.00000000e+00 0.00000000e+00 6.98535001e-02] [3.33333333e-01 6.66666667e-01 1.41359587e-01] [3.33333333e-01 6.66666667e-01 4.16714187e-02] [3.33333333e-01 6.66666667e-01 8.96288649e-01] [3.33333333e-01 6.66666667e-01 7.71893879e-01] [3.33333333e-01 6.66666667e-01 6.63372669e-01] [3.33333333e-01 6.66666667e-01 5.02274841e-01] [3.33333333e-01 6.66666667e-01 3.40929721e-01] [3.33333333e-01 6.66666667e-01 2.39832522e-01] [6.66666667e-01 3.33333333e-01 7.88997821e-01] [6.66666667e-01 3.33333333e-01 1.06644173e-01] [6.66666667e-01 3.33333333e-01 8.85421918e-01] [6.66666667e-01 3.33333333e-01 6.89417932e-01] [6.66666667e-01 3.33333333e-01 2.56862954e-01] [6.66666667e-01 3.33333333e-01 5.91199498e-01] [6.66666667e-01 3.33333333e-01 4.54509314e-01] [6.66666667e-01 3.33333333e-01 3.56450518e-01]] cellpar = Cell([[3.4027569928355494, 5.2829176236309535e-17, -1.0265640832963954e-16], [-1.7013784964177747, 2.9468739987007275, -2.0348687668527103e-14], [-2.3395655525229624e-15, -4.717125323941784e-13, 42.93047572251507]]) forces = [[-3.25472095e-25 -6.56229811e-23 5.97233612e-09] [ 5.87801536e-25 1.18520687e-22 -1.07865449e-08] [-9.41562311e-27 -1.89841546e-24 1.72774462e-10] [-2.13672368e-25 -4.30872476e-23 3.92136293e-09] [-3.19826294e-26 -6.44846523e-24 5.86873702e-10] [ 3.80331568e-25 7.66839668e-23 -6.97899451e-09] [ 5.55270882e-26 1.11840468e-23 -1.01785816e-09] [ 8.70411198e-26 1.75524640e-23 -1.59744671e-09] [-2.26983575e-25 -4.57247238e-23 4.16141723e-09] [ 6.57119482e-25 1.32482340e-22 -1.20571993e-08] [-6.33616411e-25 -1.27743607e-22 1.16259235e-08] [-2.00332111e-25 -4.03047669e-23 3.66816595e-09] [-3.28382352e-25 -6.61227669e-23 6.01785765e-09] [-4.61642713e-25 -9.30085711e-23 8.46473002e-09] [-1.15642901e-25 -2.33163826e-23 2.12201994e-09] [-3.82849743e-25 -7.71815884e-23 7.02428297e-09] [ 3.92512184e-25 7.90992617e-23 -7.19882813e-09] [ 2.74616920e-26 5.53693580e-24 -5.03915567e-10] [ 3.95712202e-25 7.97908445e-23 -7.26175091e-09] [ 4.57702762e-26 9.26610846e-24 -8.43288869e-10] [ 2.65405159e-25 5.35163758e-23 -4.87051608e-09] [ 4.13619004e-25 8.33955123e-23 -7.58981110e-09] [ 2.62505735e-25 5.28926163e-23 -4.81376588e-09] [-5.63341409e-26 -1.13583140e-23 1.03371819e-09] [-6.95101539e-26 -1.40149143e-23 1.27549492e-09] [ 2.25549051e-25 4.54586806e-23 -4.13719566e-09] [ 3.73016290e-25 7.51974356e-23 -6.84371008e-09] [ 2.19020332e-26 4.41307634e-24 -4.01634440e-10] [-1.20640222e-25 -2.43471536e-23 2.21582120e-09] [-3.91827782e-25 -7.89917720e-23 7.18903198e-09] [ 3.19854506e-25 6.44714790e-23 -5.86754715e-09] [-1.93271125e-25 -3.89782471e-23 3.54739899e-09] [ 3.18462018e-25 6.42182411e-23 -5.84449098e-09] [ 3.36767114e-25 6.79003280e-23 -6.17959707e-09] [ 7.17299694e-26 1.44624824e-23 -1.31622801e-09] [ 3.64426736e-25 7.34858802e-23 -6.68793269e-09] [-9.11683069e-26 -1.83730083e-23 1.67212881e-09] [-4.62381202e-26 -9.32523979e-24 8.48688455e-10] [-8.29504194e-26 -1.67247942e-23 1.52212062e-09] [-8.15831024e-25 -1.64470798e-22 1.49684678e-08] [ 6.28426260e-25 1.26694392e-22 -1.15304392e-08] [-3.34818436e-25 -6.74958816e-23 6.14278848e-09] [-4.28058035e-25 -8.63125404e-23 7.85528932e-09] [-2.24269360e-25 -4.52195318e-23 4.11542118e-09] [ 4.76842307e-25 9.61453724e-23 -8.75017366e-09] [-4.28522525e-25 -8.64004197e-23 7.86328720e-09] [ 3.11243339e-26 6.27559266e-24 -5.71140599e-10] [-5.26590173e-25 -1.06171045e-22 9.66260836e-09]] stress = [ 1.15650927e-11 1.15650927e-11 -8.77899608e-11 -5.11696771e-25 5.17404870e-26 2.31308716e-28] energy per atom = -9.3848242271659 =============================================== ==== 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 17:13:52 -139.458069 3.234065 BFGS: 1 17:13:52 -139.900384 3.223164 BFGS: 2 17:13:52 -140.377469 3.210998 BFGS: 3 17:13:52 -140.852789 3.198391 BFGS: 4 17:13:53 -141.326242 3.185299 BFGS: 5 17:13:53 -141.797730 3.171687 BFGS: 6 17:13:53 -142.267151 3.157523 BFGS: 7 17:13:54 -142.734408 3.142779 BFGS: 8 17:13:54 -143.199398 3.127430 BFGS: 9 17:13:54 -143.662022 3.111454 BFGS: 10 17:13:54 -144.122178 3.094830 BFGS: 11 17:13:55 -144.579762 3.077541 BFGS: 12 17:13:55 -145.034670 3.059568 BFGS: 13 17:13:55 -145.486795 3.040894 BFGS: 14 17:13:56 -145.936029 3.021503 BFGS: 15 17:13:56 -146.383472 3.008970 BFGS: 16 17:13:56 -146.830855 3.000135 BFGS: 17 17:13:56 -147.274569 2.978606 BFGS: 18 17:13:57 -147.714969 2.957024 BFGS: 19 17:13:57 -148.152051 2.936197 BFGS: 20 17:13:57 -148.585455 2.912545 BFGS: 21 17:13:57 -149.015146 2.887967 BFGS: 22 17:13:58 -149.441012 2.862483 BFGS: 23 17:13:59 -149.862930 2.836099 BFGS: 24 17:13:59 -150.280775 2.808809 BFGS: 25 17:13:59 -150.694414 2.780604 BFGS: 26 17:14:00 -151.103713 2.751472 BFGS: 27 17:14:00 -151.508532 2.721397 BFGS: 28 17:14:00 -151.908729 2.690362 BFGS: 29 17:14:00 -152.304161 2.658347 BFGS: 30 17:14:01 -152.694678 2.625336 BFGS: 31 17:14:01 -153.080130 2.591307 BFGS: 32 17:14:02 -153.460362 2.556240 BFGS: 33 17:14:02 -153.835218 2.520116 BFGS: 34 17:14:03 -154.204537 2.482913 BFGS: 35 17:14:03 -154.568156 2.444609 BFGS: 36 17:14:04 -154.925909 2.405184 BFGS: 37 17:14:04 -155.277650 2.365028 BFGS: 38 17:14:05 -155.623190 2.323296 BFGS: 39 17:14:05 -155.962343 2.280377 BFGS: 40 17:14:05 -156.294931 2.236246 BFGS: 41 17:14:06 -156.620769 2.190879 BFGS: 42 17:14:06 -156.939672 2.144254 BFGS: 43 17:14:06 -157.251448 2.096345 BFGS: 44 17:14:07 -157.555904 2.047129 BFGS: 45 17:14:07 -157.852842 1.996580 BFGS: 46 17:14:08 -158.142061 1.944674 BFGS: 47 17:14:08 -158.423356 1.891384 BFGS: 48 17:14:08 -158.696519 1.836685 BFGS: 49 17:14:09 -158.961352 1.781260 BFGS: 50 17:14:09 -159.217782 1.724442 BFGS: 51 17:14:09 -159.465518 1.665641 BFGS: 52 17:14:10 -159.704231 1.605140 BFGS: 53 17:14:10 -159.933707 1.543045 BFGS: 54 17:14:10 -160.153720 1.479370 BFGS: 55 17:14:11 -160.364033 1.414097 BFGS: 56 17:14:12 -160.564410 1.347203 BFGS: 57 17:14:12 -160.754607 1.278661 BFGS: 58 17:14:12 -160.934379 1.208446 BFGS: 59 17:14:13 -161.103476 1.136532 BFGS: 60 17:14:13 -161.261644 1.062894 BFGS: 61 17:14:14 -161.408629 0.987508 BFGS: 62 17:14:14 -161.544171 0.910352 BFGS: 63 17:14:14 -161.668011 0.831405 BFGS: 64 17:14:15 -161.779920 0.750975 BFGS: 65 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-460.651162 0.000000 BFGS: 9846 17:59:39 -460.651162 0.000000 BFGS: 9847 17:59:39 -460.651162 0.000000 BFGS: 9848 17:59:40 -460.651162 0.000000 BFGS: 9849 17:59:40 -460.651162 0.000000 BFGS: 9850 17:59:40 -460.651162 0.000000 BFGS: 9851 17:59:40 -460.651162 0.000000 BFGS: 9852 17:59:40 -460.651162 0.000000 BFGS: 9853 17:59:40 -460.651162 0.000000 BFGS: 9854 17:59:40 -460.651162 0.000000 BFGS: 9855 17:59:40 -460.651162 0.000000 BFGS: 9856 17:59:40 -460.651162 0.000000 BFGS: 9857 17:59:40 -460.651162 0.000000 BFGS: 9858 17:59:40 -460.651162 0.000000 BFGS: 9859 17:59:40 -460.651162 0.000000 BFGS: 9860 17:59:40 -460.651162 0.000000 BFGS: 9861 17:59:40 -460.651162 0.000000 BFGS: 9862 17:59:40 -460.651162 0.000000 BFGS: 9863 17:59:40 -460.651162 0.000000 BFGS: 9864 17:59:40 -460.651162 0.000000 BFGS: 9865 17:59:40 -460.651162 0.000000 BFGS: 9866 17:59:40 -460.651162 0.000000 BFGS: 9867 17:59:40 -460.651162 0.000000 BFGS: 9868 17:59:41 -460.651162 0.000000 BFGS: 9869 17:59:41 -460.651162 0.000000 BFGS: 9870 17:59:41 -460.651162 0.000000 BFGS: 9871 17:59:41 -460.651162 0.000000 BFGS: 9872 17:59:41 -460.651162 0.000000 BFGS: 9873 17:59:41 -460.651162 0.000000 BFGS: 9874 17:59:41 -460.651162 0.000000 BFGS: 9875 17:59:41 -460.651162 0.000000 BFGS: 9876 17:59:41 -460.651162 0.000000 BFGS: 9877 17:59:41 -460.651162 0.000000 BFGS: 9878 17:59:41 -460.651162 0.000000 BFGS: 9879 17:59:41 -460.651162 0.000000 BFGS: 9880 17:59:41 -460.651162 0.000000 BFGS: 9881 17:59:41 -460.651162 0.000000 BFGS: 9882 17:59:41 -460.651162 0.000000 BFGS: 9883 17:59:41 -460.651162 0.000000 BFGS: 9884 17:59:42 -460.651162 0.000000 BFGS: 9885 17:59:42 -460.651162 0.000000 BFGS: 9886 17:59:42 -460.651162 0.000000 BFGS: 9887 17:59:42 -460.651162 0.000000 BFGS: 9888 17:59:42 -460.651162 0.000000 BFGS: 9889 17:59:42 -460.651162 0.000000 BFGS: 9890 17:59:42 -460.651162 0.000000 BFGS: 9891 17:59:42 -460.651162 0.000000 BFGS: 9892 17:59:42 -460.651162 0.000000 BFGS: 9893 17:59:42 -460.651162 0.000000 BFGS: 9894 17:59:42 -460.651162 0.000000 BFGS: 9895 17:59:43 -460.651162 0.000000 BFGS: 9896 17:59:43 -460.651162 0.000000 BFGS: 9897 17:59:43 -460.651162 0.000000 BFGS: 9898 17:59:43 -460.651162 0.000000 BFGS: 9899 17:59:43 -460.651162 0.000000 BFGS: 9900 17:59:43 -460.651162 0.000000 BFGS: 9901 17:59:43 -460.651162 0.000000 BFGS: 9902 17:59:43 -460.651162 0.000000 BFGS: 9903 17:59:43 -460.651162 0.000000 BFGS: 9904 17:59:43 -460.651162 0.000000 BFGS: 9905 17:59:44 -460.651162 0.000000 BFGS: 9906 17:59:44 -460.651162 0.000000 BFGS: 9907 17:59:44 -460.651162 0.000000 BFGS: 9908 17:59:44 -460.651162 0.000000 BFGS: 9909 17:59:44 -460.651162 0.000000 BFGS: 9910 17:59:44 -460.651162 0.000000 BFGS: 9911 17:59:44 -460.651162 0.000000 BFGS: 9912 17:59:44 -460.651162 0.000000 BFGS: 9913 17:59:44 -460.651162 0.000000 BFGS: 9914 17:59:44 -460.651162 0.000000 BFGS: 9915 17:59:45 -460.651162 0.000000 BFGS: 9916 17:59:45 -460.651162 0.000000 BFGS: 9917 17:59:45 -460.651162 0.000000 BFGS: 9918 17:59:45 -460.651162 0.000000 BFGS: 9919 17:59:45 -460.651162 0.000000 BFGS: 9920 17:59:45 -460.651162 0.000000 BFGS: 9921 17:59:45 -460.651162 0.000000 BFGS: 9922 17:59:45 -460.651162 0.000000 BFGS: 9923 17:59:45 -460.651162 0.000000 BFGS: 9924 17:59:45 -460.651162 0.000000 BFGS: 9925 17:59:45 -460.651162 0.000000 BFGS: 9926 17:59:46 -460.651162 0.000000 BFGS: 9927 17:59:46 -460.651162 0.000000 BFGS: 9928 17:59:46 -460.651162 0.000000 BFGS: 9929 17:59:46 -460.651162 0.000000 BFGS: 9930 17:59:46 -460.651162 0.000000 BFGS: 9931 17:59:46 -460.651162 0.000000 BFGS: 9932 17:59:46 -460.651162 0.000000 BFGS: 9933 17:59:47 -460.651162 0.000000 BFGS: 9934 17:59:47 -460.651162 0.000000 BFGS: 9935 17:59:47 -460.651162 0.000000 BFGS: 9936 17:59:47 -460.651162 0.000000 BFGS: 9937 17:59:47 -460.651162 0.000000 BFGS: 9938 17:59:47 -460.651162 0.000000 BFGS: 9939 17:59:47 -460.651162 0.000000 BFGS: 9940 17:59:47 -460.651162 0.000000 BFGS: 9941 17:59:47 -460.651162 0.000000 BFGS: 9942 17:59:47 -460.651162 0.000000 BFGS: 9943 17:59:48 -460.651162 0.000000 BFGS: 9944 17:59:48 -460.651162 0.000000 BFGS: 9945 17:59:48 -460.651162 0.000000 BFGS: 9946 17:59:48 -460.651162 0.000000 BFGS: 9947 17:59:48 -460.651162 0.000000 BFGS: 9948 17:59:48 -460.651162 0.000000 BFGS: 9949 17:59:48 -460.651162 0.000000 BFGS: 9950 17:59:48 -460.651162 0.000000 BFGS: 9951 17:59:48 -460.651162 0.000000 BFGS: 9952 17:59:48 -460.651162 0.000000 BFGS: 9953 17:59:48 -460.651162 0.000000 BFGS: 9954 17:59:48 -460.651162 0.000000 BFGS: 9955 17:59:49 -460.651162 0.000000 BFGS: 9956 17:59:49 -460.651162 0.000000 BFGS: 9957 17:59:49 -460.651162 0.000000 BFGS: 9958 17:59:49 -460.651162 0.000000 BFGS: 9959 17:59:49 -460.651162 0.000000 BFGS: 9960 17:59:49 -460.651162 0.000000 BFGS: 9961 17:59:49 -460.651162 0.000000 BFGS: 9962 17:59:49 -460.651162 0.000000 BFGS: 9963 17:59:49 -460.651162 0.000000 BFGS: 9964 17:59:49 -460.651162 0.000000 BFGS: 9965 17:59:49 -460.651162 0.000000 BFGS: 9966 17:59:49 -460.651162 0.000000 BFGS: 9967 17:59:50 -460.651162 0.000000 BFGS: 9968 17:59:50 -460.651162 0.000000 BFGS: 9969 17:59:50 -460.651162 0.000000 BFGS: 9970 17:59:50 -460.651162 0.000000 BFGS: 9971 17:59:50 -460.651162 0.000000 BFGS: 9972 17:59:50 -460.651162 0.000000 BFGS: 9973 17:59:50 -460.651162 0.000000 BFGS: 9974 17:59:50 -460.651162 0.000000 BFGS: 9975 17:59:50 -460.651162 0.000000 BFGS: 9976 17:59:50 -460.651162 0.000000 BFGS: 9977 17:59:50 -460.651162 0.000000 BFGS: 9978 17:59:50 -460.651162 0.000000 BFGS: 9979 17:59:50 -460.651162 0.000000 BFGS: 9980 17:59:51 -460.651162 0.000000 BFGS: 9981 17:59:51 -460.651162 0.000000 BFGS: 9982 17:59:51 -460.651162 0.000000 BFGS: 9983 17:59:51 -460.651162 0.000000 BFGS: 9984 17:59:51 -460.651162 0.000000 BFGS: 9985 17:59:51 -460.651162 0.000000 BFGS: 9986 17:59:51 -460.651162 0.000000 BFGS: 9987 17:59:51 -460.651162 0.000000 BFGS: 9988 17:59:51 -460.651162 0.000000 BFGS: 9989 17:59:51 -460.651162 0.000000 BFGS: 9990 17:59:51 -460.651162 0.000000 BFGS: 9991 17:59:51 -460.651162 0.000000 BFGS: 9992 17:59:51 -460.651162 0.000000 BFGS: 9993 17:59:51 -460.651162 0.000000 BFGS: 9994 17:59:51 -460.651162 0.000000 BFGS: 9995 17:59:51 -460.651162 0.000000 BFGS: 9996 17:59:51 -460.651162 0.000000 BFGS: 9997 17:59:52 -460.651162 0.000000 BFGS: 9998 17:59:52 -460.651162 0.000000 BFGS: 9999 17:59:52 -460.651162 0.000000 BFGS: 10000 17:59:52 -460.651162 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.272269469354527e-07 eV/Angstrom Maximum stress component: 4.318924380564902e-09 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 = [[2.60604416e-29 4.90748524e-29 4.06992708e-02] [1.15117569e-27 2.27024534e-27 7.78234510e-01] [4.84711557e-29 5.12085416e-29 6.78827200e-01] [5.14568918e-28 1.10951840e-27 9.42633353e-01] [1.55108469e-27 3.00423444e-27 5.74373165e-01] [3.54960754e-28 7.68128124e-28 4.76289416e-01] [1.59653974e-28 2.73112222e-28 3.78679329e-01] [1.91284214e-28 3.79796684e-28 1.38918580e-01] [6.66666667e-01 3.33333333e-01 9.34026221e-01] [6.66666667e-01 3.33333333e-01 1.11614266e-01] [6.66666667e-01 3.33333333e-01 7.54052653e-01] [6.66666667e-01 3.33333333e-01 6.55333846e-01] [6.66666667e-01 3.33333333e-01 2.07988295e-01] [6.66666667e-01 3.33333333e-01 3.06959728e-01] [6.66666667e-01 3.33333333e-01 5.59305240e-01] [6.66666667e-01 3.33333333e-01 4.04902073e-01] [3.33333333e-01 6.66666667e-01 5.47764720e-01] [3.33333333e-01 6.66666667e-01 1.25635839e-01] [3.33333333e-01 6.66666667e-01 8.60654647e-01] [3.33333333e-01 6.66666667e-01 6.64349109e-01] [3.33333333e-01 6.66666667e-01 9.58723795e-01] [3.33333333e-01 6.66666667e-01 2.27208831e-01] [3.33333333e-01 6.66666667e-01 3.92043788e-01] [3.33333333e-01 6.66666667e-01 7.62603978e-01] [8.22651498e-28 1.68988187e-27 5.26402928e-01] [2.06093096e-28 4.26737847e-28 4.27371812e-01] [3.36522065e-28 6.23037256e-28 3.26122408e-01] [3.84629574e-28 6.99850069e-28 6.29575380e-01] [3.12877045e-29 3.62727170e-29 9.09321627e-02] [0.00000000e+00 0.00000000e+00 9.90941505e-01] [1.41095516e-28 3.92598819e-28 7.30196049e-01] [0.00000000e+00 0.00000000e+00 8.92863511e-01] [6.66666667e-01 3.33333333e-01 3.57135883e-01] [6.66666667e-01 3.33333333e-01 8.80054787e-01] [6.66666667e-01 3.33333333e-01 7.02900332e-01] [6.66666667e-01 3.33333333e-01 6.07549012e-01] [6.66666667e-01 3.33333333e-01 5.09220961e-01] [6.66666667e-01 3.33333333e-01 2.57073713e-01] [6.66666667e-01 3.33333333e-01 1.59304699e-01] [6.66666667e-01 3.33333333e-01 5.95518995e-02] [3.33333333e-01 6.66666667e-01 5.96561995e-01] [3.33333333e-01 6.66666667e-01 1.77586276e-01] [3.33333333e-01 6.66666667e-01 4.95089852e-01] [3.33333333e-01 6.66666667e-01 7.49834892e-02] [3.33333333e-01 6.66666667e-01 7.13615297e-01] [3.33333333e-01 6.66666667e-01 8.10885203e-01] [3.33333333e-01 6.66666667e-01 3.41374413e-01] [3.33333333e-01 6.66666667e-01 9.10882379e-01]] cellpar = Cell([[3.415298151652231, 2.6351072923986026e-17, 1.0079748805014589e-16], [-1.7076490758261156, 2.957734960827334, 1.983141907590874e-14], [2.60635039269111e-15, 4.721344048230589e-13, 43.49644883687518]]) forces = [[-5.22256137e-24 -9.46055031e-22 -8.71574574e-08] [ 5.27769510e-24 9.56042380e-22 8.80775644e-08] [-1.56488482e-23 -2.83475302e-21 -2.61158027e-07] [ 3.37350131e-23 6.11097871e-21 5.62987722e-07] [ 1.60799508e-23 2.91280461e-21 2.68348706e-07] [ 1.46642085e-23 2.65638778e-21 2.44725726e-07] [-1.28509835e-23 -2.32792624e-21 -2.14465464e-07] [-6.04795964e-24 -1.09557404e-21 -1.00932234e-07] [-3.75840613e-23 -6.80826663e-21 -6.27226947e-07] [-8.91748299e-24 -1.61542327e-21 -1.48824519e-07] [-8.93817480e-25 -1.61965048e-22 -1.49213960e-08] [ 7.34935276e-24 1.33146419e-21 1.22664147e-07] [ 6.15079926e-24 1.11435757e-21 1.02662636e-07] [-5.51183499e-24 -9.98456286e-22 -9.19850414e-08] [-1.36003163e-23 -2.46333139e-21 -2.26940117e-07] [-8.38857902e-25 -1.51915541e-22 -1.39955625e-08] [-1.18289396e-23 -2.14286862e-21 -1.97416613e-07] [ 1.46487898e-24 2.65359473e-22 2.44468411e-08] [ 1.71997687e-23 3.11569350e-21 2.87040304e-07] [ 1.53243552e-23 2.77597185e-21 2.55742679e-07] [ 4.02846516e-24 7.29747238e-22 6.72296131e-08] [ 7.81174847e-24 1.41494940e-21 1.30355484e-07] [-2.22583837e-23 -4.03205524e-21 -3.71462200e-07] [-8.06440789e-24 -1.46084902e-21 -1.34584017e-07] [ 2.01239316e-23 3.64548782e-21 3.35848766e-07] [-1.02337326e-23 -1.85381722e-21 -1.70787100e-07] [-1.60544824e-23 -2.90823271e-21 -2.67927510e-07] [ 2.77841642e-23 5.03303772e-21 4.63679972e-07] [-2.40162735e-24 -4.35049295e-22 -4.00798993e-08] [-2.51060300e-23 -4.54789983e-21 -4.18985548e-07] [-5.62398949e-24 -1.01877282e-21 -9.38567476e-08] [ 2.32519846e-23 4.21196007e-21 3.88036375e-07] [ 2.45016364e-24 4.43925225e-22 4.08975777e-08] [-6.19179312e-24 -1.12162914e-21 -1.03332619e-07] [-2.67560616e-23 -4.84692503e-21 -4.46533847e-07] [-5.81062828e-24 -1.05262365e-21 -9.69753324e-08] [ 1.17546496e-23 2.12932785e-21 1.96169140e-07] [ 2.78002168e-24 5.03577543e-22 4.63932281e-08] [ 8.34123076e-24 1.51099485e-21 1.39203815e-07] [-6.15649025e-24 -1.11523411e-21 -1.02743462e-07] [ 5.62432503e-24 1.01883360e-21 9.38623473e-08] [ 1.62865583e-23 2.95034601e-21 2.71807256e-07] [ 2.04754397e-24 3.70907901e-22 3.41707285e-08] [-1.24169265e-23 -2.24929781e-21 -2.07221643e-07] [ 1.20969729e-24 2.18966510e-22 2.01728579e-08] [ 8.83644112e-24 1.60070107e-21 1.47468203e-07] [-8.11376223e-24 -1.46978945e-21 -1.35407674e-07] [ 1.45565659e-23 2.63688857e-21 2.42929317e-07]] stress = [-4.31892438e-09 -4.31892438e-09 -1.41701509e-09 5.75540945e-23 -1.68946344e-24 -6.75423992e-25] energy per atom = -9.596899215799615 =============================================== ==== 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 17:59:56 -139.388410 3.219563 BFGS: 1 17:59:56 -139.829963 3.208752 BFGS: 2 17:59:56 -140.308378 3.196591 BFGS: 3 17:59:57 -140.785027 3.183953 BFGS: 4 17:59:57 -141.259810 3.170801 BFGS: 5 17:59:57 -141.732627 3.157103 BFGS: 6 17:59:57 -142.203381 3.142832 BFGS: 7 17:59:57 -142.671972 3.127963 BFGS: 8 17:59:57 -143.138301 3.112472 BFGS: 9 17:59:57 -143.602267 3.096341 BFGS: 10 17:59:57 -144.063768 3.079550 BFGS: 11 17:59:57 -144.522701 3.062081 BFGS: 12 17:59:58 -144.978960 3.043918 BFGS: 13 17:59:58 -145.432439 3.025043 BFGS: 14 17:59:58 -145.883029 3.005440 BFGS: 15 17:59:58 -146.331908 3.004621 BFGS: 16 17:59:58 -146.780484 2.988018 BFGS: 17 17:59:58 -147.225638 2.966299 BFGS: 18 17:59:59 -147.667486 2.944766 BFGS: 19 17:59:59 -148.105887 2.921545 BFGS: 20 17:59:59 -148.540716 2.897464 BFGS: 21 17:59:59 -148.971851 2.872520 BFGS: 22 17:59:59 -149.399168 2.846701 BFGS: 23 17:59:59 -149.822538 2.819995 BFGS: 24 17:59:59 -150.241828 2.792387 BFGS: 25 18:00:00 -150.656904 2.763860 BFGS: 26 18:00:00 -151.067626 2.734397 BFGS: 27 18:00:00 -151.473853 2.703978 BFGS: 28 18:00:00 -151.875442 2.672584 BFGS: 29 18:00:00 -152.272243 2.640196 BFGS: 30 18:00:00 -152.664107 2.606793 BFGS: 31 18:00:00 -153.050881 2.572354 BFGS: 32 18:00:00 -153.432406 2.536858 BFGS: 33 18:00:00 -153.808524 2.500284 BFGS: 34 18:00:01 -154.179071 2.462609 BFGS: 35 18:00:01 -154.543879 2.423811 BFGS: 36 18:00:01 -154.902780 2.383867 BFGS: 37 18:00:01 -155.255612 2.342891 BFGS: 38 18:00:01 -155.602185 2.300586 BFGS: 39 18:00:01 -155.942319 2.257065 BFGS: 40 18:00:01 -156.275829 2.212301 BFGS: 41 18:00:02 -156.602529 2.166271 BFGS: 42 18:00:02 -156.922226 2.118948 BFGS: 43 18:00:02 -157.234724 2.070307 BFGS: 44 18:00:02 -157.539825 2.020320 BFGS: 45 18:00:02 -157.837324 1.968962 BFGS: 46 18:00:02 -158.127014 1.916204 BFGS: 47 18:00:03 -158.408683 1.862019 BFGS: 48 18:00:03 -158.682115 1.806377 BFGS: 49 18:00:03 -158.947110 1.749778 BFGS: 50 18:00:03 -159.203489 1.691202 BFGS: 51 18:00:03 -159.450954 1.631042 BFGS: 52 18:00:04 -159.689275 1.569294 BFGS: 53 18:00:04 -159.918213 1.505938 BFGS: 54 18:00:04 -160.137527 1.440943 BFGS: 55 18:00:04 -160.346970 1.374280 BFGS: 56 18:00:04 -160.546290 1.305915 BFGS: 57 18:00:04 -160.735229 1.235816 BFGS: 58 18:00:05 -160.913527 1.163950 BFGS: 59 18:00:05 -161.080915 1.090282 BFGS: 60 18:00:05 -161.237124 1.014779 BFGS: 61 18:00:05 -161.381876 0.937407 BFGS: 62 18:00:05 -161.514889 0.858130 BFGS: 63 18:00:05 -161.635880 0.776949 BFGS: 64 18:00:05 -161.744632 0.694331 BFGS: 65 18:00:06 -161.840811 0.609240 BFGS: 66 18:00:06 -161.924079 0.522007 BFGS: 67 18:00:06 -161.994131 0.432707 BFGS: 68 18:00:06 -162.050659 0.341310 BFGS: 69 18:00:06 -162.093354 0.247797 BFGS: 70 18:00:06 -162.121908 0.152167 BFGS: 71 18:00:06 -162.136023 0.054472 BFGS: 72 18:00:07 -162.137597 0.008040 BFGS: 73 18:00:07 -162.137602 0.008831 BFGS: 74 18:00:07 -162.137648 0.013516 BFGS: 75 18:00:07 -162.137700 0.016815 BFGS: 76 18:00:07 -162.137764 0.018314 BFGS: 77 18:00:07 -162.137804 0.016927 BFGS: 78 18:00:07 -162.137838 0.014888 BFGS: 79 18:00:07 -162.137901 0.015329 BFGS: 80 18:00:08 -162.138086 0.027873 BFGS: 81 18:00:08 -162.138720 0.059320 BFGS: 82 18:00:08 -162.139447 0.090007 BFGS: 83 18:00:08 -162.140637 0.119994 BFGS: 84 18:00:08 -162.142740 0.148252 BFGS: 85 18:00:08 -162.146180 0.174558 BFGS: 86 18:00:08 -162.151340 0.198868 BFGS: 87 18:00:09 -162.158296 0.222142 BFGS: 88 18:00:09 -162.167224 0.244599 BFGS: 89 18:00:09 -162.178273 0.266275 BFGS: 90 18:00:09 -162.191555 0.287236 BFGS: 91 18:00:09 -162.207189 0.307468 BFGS: 92 18:00:09 -162.225263 0.327059 BFGS: 93 18:00:09 -162.245854 0.346163 BFGS: 94 18:00:10 -162.269024 0.364746 BFGS: 95 18:00:10 -162.294827 0.382855 BFGS: 96 18:00:10 -162.323316 0.400567 BFGS: 97 18:00:10 -162.354514 0.417885 BFGS: 98 18:00:10 -162.388468 0.434912 BFGS: 99 18:00:10 -162.425208 0.451572 BFGS: 100 18:00:10 -162.464753 0.467943 BFGS: 101 18:00:11 -162.507126 0.491203 BFGS: 102 18:00:11 -162.552352 0.525366 BFGS: 103 18:00:11 -162.600454 0.559983 BFGS: 104 18:00:11 -162.651459 0.595014 BFGS: 105 18:00:11 -162.705405 0.630477 BFGS: 106 18:00:11 -162.762425 0.668343 BFGS: 107 18:00:12 -162.822335 0.704882 BFGS: 108 18:00:12 -162.885382 0.741216 BFGS: 109 18:00:12 -162.951643 0.778521 BFGS: 110 18:00:12 -163.021159 0.816239 BFGS: 111 18:00:12 -163.094027 0.854086 BFGS: 112 18:00:12 -163.170408 0.892546 BFGS: 113 18:00:12 -163.250493 0.931630 BFGS: 114 18:00:13 -163.334541 0.971438 BFGS: 115 18:00:13 -163.422886 1.012095 BFGS: 116 18:00:13 -163.515986 1.053888 BFGS: 117 18:00:13 -163.614437 1.096916 BFGS: 118 18:00:13 -163.719046 1.141549 BFGS: 119 18:00:13 -163.830865 1.188247 BFGS: 120 18:00:14 -163.951306 1.237566 BFGS: 121 18:00:14 -164.082269 1.290323 BFGS: 122 18:00:14 -164.226446 1.348416 BFGS: 123 18:00:14 -164.387377 1.410277 BFGS: 124 18:00:14 -164.569663 1.478575 BFGS: 125 18:00:14 -164.780163 1.554770 BFGS: 126 18:00:14 -165.028615 1.639889 BFGS: 127 18:00:15 -165.329336 1.741965 BFGS: 128 18:00:15 -165.703566 2.157539 BFGS: 129 18:00:15 -166.182230 2.698109 BFGS: 130 18:00:15 -166.781828 3.352344 BFGS: 131 18:00:15 -167.451322 4.007049 BFGS: 132 18:00:15 -168.195372 4.610790 BFGS: 133 18:00:15 -169.017503 5.108683 BFGS: 134 18:00:16 -169.919822 5.442674 BFGS: 135 18:00:16 -170.912612 5.567263 BFGS: 136 18:00:16 -172.018033 5.447653 BFGS: 137 18:00:16 -173.061066 5.051947 BFGS: 138 18:00:16 -174.225386 4.883004 BFGS: 139 18:00:16 -175.441719 4.788109 BFGS: 140 18:00:16 -176.584363 4.759929 BFGS: 141 18:00:16 -177.625393 4.797618 BFGS: 142 18:00:17 -178.560539 4.863076 BFGS: 143 18:00:17 -179.398302 4.852092 BFGS: 144 18:00:17 -180.150698 4.787277 BFGS: 145 18:00:17 -180.830047 4.693178 BFGS: 146 18:00:17 -181.447682 4.585514 BFGS: 147 18:00:17 -182.013853 4.473943 BFGS: 148 18:00:17 -182.537937 4.363722 BFGS: 149 18:00:18 -183.028422 4.257287 BFGS: 150 18:00:18 -183.493635 4.154691 BFGS: 151 18:00:18 -183.941983 4.054448 BFGS: 152 18:00:18 -184.384956 3.951984 BFGS: 153 18:00:18 -184.825047 3.852352 BFGS: 154 18:00:18 -185.265985 3.757684 BFGS: 155 18:00:18 -185.712694 3.667939 BFGS: 156 18:00:19 -186.168604 3.582968 BFGS: 157 18:00:19 -186.638629 3.501785 BFGS: 158 18:00:19 -187.128336 3.423609 BFGS: 159 18:00:19 -187.644673 3.363224 BFGS: 160 18:00:19 -188.198947 3.284277 BFGS: 161 18:00:19 -188.801804 3.271299 BFGS: 162 18:00:19 -189.470694 3.500077 BFGS: 163 18:00:20 -190.229745 3.798452 BFGS: 164 18:00:20 -191.109915 4.153102 BFGS: 165 18:00:20 -192.147041 4.561029 BFGS: 166 18:00:20 -193.321744 4.985095 BFGS: 167 18:00:20 -194.540855 5.369691 BFGS: 168 18:00:20 -195.807694 5.698046 BFGS: 169 18:00:20 -197.126171 5.968956 BFGS: 170 18:00:20 -198.499420 6.183916 BFGS: 171 18:00:21 -199.930631 6.338047 BFGS: 172 18:00:21 -201.423756 6.433851 BFGS: 173 18:00:21 -202.984841 6.466989 BFGS: 174 18:00:21 -204.600246 6.432433 BFGS: 175 18:00:21 -206.159433 6.405454 BFGS: 176 18:00:21 -207.649377 6.597688 BFGS: 177 18:00:21 -209.056581 6.780210 BFGS: 178 18:00:22 -210.379491 6.947519 BFGS: 179 18:00:22 -211.639634 7.095179 BFGS: 180 18:00:22 -212.880698 7.202010 BFGS: 181 18:00:22 -214.415092 7.191546 BFGS: 182 18:00:22 -215.886644 7.137971 BFGS: 183 18:00:22 -217.406441 7.011798 BFGS: 184 18:00:22 -218.855110 6.839424 BFGS: 185 18:00:23 -220.227074 6.589289 BFGS: 186 18:00:23 -221.538713 6.275678 BFGS: 187 18:00:23 -222.759399 5.918612 BFGS: 188 18:00:23 -223.867948 5.547867 BFGS: 189 18:00:23 -224.880348 5.182241 BFGS: 190 18:00:23 -225.814191 4.828519 BFGS: 191 18:00:23 -226.685458 4.492758 BFGS: 192 18:00:24 -227.508406 4.175726 BFGS: 193 18:00:24 -228.295799 3.994471 BFGS: 194 18:00:24 -229.059000 4.000165 BFGS: 195 18:00:24 -229.809608 4.001665 BFGS: 196 18:00:24 -230.559788 3.998422 BFGS: 197 18:00:24 -231.322885 3.991083 BFGS: 198 18:00:24 -232.114704 3.978703 BFGS: 199 18:00:25 -232.952035 3.959626 BFGS: 200 18:00:25 -233.843417 3.934050 BFGS: 201 18:00:25 -234.774416 4.157394 BFGS: 202 18:00:25 -235.611631 4.544156 BFGS: 203 18:00:25 -236.554428 5.103902 BFGS: 204 18:00:25 -237.413757 5.538752 BFGS: 205 18:00:25 -238.270795 5.971489 BFGS: 206 18:00:26 -239.119772 6.383736 BFGS: 207 18:00:26 -239.977014 6.790324 BFGS: 208 18:00:26 -240.847842 7.188093 BFGS: 209 18:00:26 -241.749204 7.585698 BFGS: 210 18:00:26 -242.683163 7.965179 BFGS: 211 18:00:26 -243.591402 8.299899 BFGS: 212 18:00:27 -244.469944 8.564649 BFGS: 213 18:00:27 -245.311817 9.919540 BFGS: 214 18:00:27 -246.126617 11.504459 BFGS: 215 18:00:27 -246.979494 13.422064 BFGS: 216 18:00:27 -247.874351 15.860649 BFGS: 217 18:00:27 -248.504168 17.470087 BFGS: 218 18:00:27 -249.038344 18.457855 BFGS: 219 18:00:28 -249.568572 19.282339 BFGS: 220 18:00:28 -250.095392 20.038687 BFGS: 221 18:00:28 -250.617967 20.730905 BFGS: 222 18:00:28 -251.141653 21.406855 BFGS: 223 18:00:28 -251.662797 22.059251 BFGS: 224 18:00:28 -252.182573 22.705170 BFGS: 225 18:00:28 -252.698314 23.337270 BFGS: 226 18:00:29 -253.214046 23.973893 BFGS: 227 18:00:29 -253.729022 24.615560 BFGS: 228 18:00:29 -254.242603 25.259825 BFGS: 229 18:00:29 -254.754542 25.911695 BFGS: 230 18:00:29 -255.265137 26.569696 BFGS: 231 18:00:29 -255.774881 27.237321 BFGS: 232 18:00:29 -256.280036 27.871760 BFGS: 233 18:00:30 -256.791417 28.568535 BFGS: 234 18:00:30 -257.300276 29.252498 BFGS: 235 18:00:30 -257.809909 29.946955 BFGS: 236 18:00:30 -258.320464 30.649669 BFGS: 237 18:00:30 -258.832126 31.357792 BFGS: 238 18:00:30 -259.345849 32.074365 BFGS: 239 18:00:30 -259.861883 32.799170 BFGS: 240 18:00:31 -260.380619 33.537544 BFGS: 241 18:00:31 -260.901234 34.275829 BFGS: 242 18:00:31 -261.425059 35.003807 BFGS: 243 18:00:31 -261.955294 35.756239 BFGS: 244 18:00:31 -262.489120 36.488233 BFGS: 245 18:00:31 -263.030251 37.240626 BFGS: 246 18:00:31 -263.576701 37.972497 BFGS: 247 18:00:32 -264.131130 38.736272 BFGS: 248 18:00:32 -264.688749 39.441976 BFGS: 249 18:00:32 -265.256591 40.200965 BFGS: 250 18:00:32 -265.827336 40.873412 BFGS: 251 18:00:32 -266.409238 41.615236 BFGS: 252 18:00:32 -266.994006 42.246635 BFGS: 253 18:00:32 -267.588256 43.005999 BFGS: 254 18:00:33 -268.178797 43.521732 BFGS: 255 18:00:33 -268.790067 44.287127 BFGS: 256 18:00:33 -269.392017 44.704816 BFGS: 257 18:00:33 -270.018024 45.402355 BFGS: 258 18:00:33 -270.637527 45.759037 BFGS: 259 18:00:33 -271.279215 46.316782 BFGS: 260 18:00:34 -271.919453 46.603868 BFGS: 261 18:00:34 -272.577950 46.985374 BFGS: 262 18:00:34 -273.237733 47.159345 BFGS: 263 18:00:34 -273.911477 47.362077 BFGS: 264 18:00:34 -274.583498 47.398592 BFGS: 265 18:00:34 -275.257630 47.400946 BFGS: 266 18:00:35 -275.937256 47.508099 BFGS: 267 18:00:35 -276.556038 46.888784 BFGS: 268 18:00:35 -277.319337 46.996719 BFGS: 269 18:00:35 -278.098770 46.480098 BFGS: 270 18:00:35 -278.958086 45.897986 BFGS: 271 18:00:35 -279.801799 45.297399 BFGS: 272 18:00:36 -280.648367 44.662346 BFGS: 273 18:00:36 -281.507540 43.853961 BFGS: 274 18:00:36 -282.383302 42.952257 BFGS: 275 18:00:36 -283.268793 42.020617 BFGS: 276 18:00:36 -284.136645 41.210396 BFGS: 277 18:00:36 -284.954716 40.498430 BFGS: 278 18:00:36 -285.718896 39.881493 BFGS: 279 18:00:37 -286.465087 39.356140 BFGS: 280 18:00:37 -287.183037 38.798807 BFGS: 281 18:00:37 -287.903155 38.408228 BFGS: 282 18:00:37 -288.595669 38.013582 BFGS: 283 18:00:37 -289.299228 37.864938 BFGS: 284 18:00:38 -290.007067 37.762437 BFGS: 285 18:00:38 -290.734529 37.807176 BFGS: 286 18:00:38 -291.497309 37.910870 BFGS: 287 18:00:38 -292.296210 38.032326 BFGS: 288 18:00:38 -293.128646 38.116652 BFGS: 289 18:00:38 -293.986362 38.150648 BFGS: 290 18:00:39 -294.863696 38.151426 BFGS: 291 18:00:39 -295.764312 38.131034 BFGS: 292 18:00:39 -296.685366 38.091661 BFGS: 293 18:00:39 -297.626655 38.056079 BFGS: 294 18:00:39 -298.586973 38.036681 BFGS: 295 18:00:39 -299.564737 38.042102 BFGS: 296 18:00:40 -300.563466 38.090393 BFGS: 297 18:00:40 -301.585366 38.163442 BFGS: 298 18:00:40 -302.636089 38.256161 BFGS: 299 18:00:40 -303.723009 38.343664 BFGS: 300 18:00:40 -304.780491 38.379381 BFGS: 301 18:00:40 -305.817120 38.331142 BFGS: 302 18:00:41 -306.844856 38.096705 BFGS: 303 18:00:41 -307.925256 37.594711 BFGS: 304 18:00:41 -309.113871 36.857921 BFGS: 305 18:00:41 -310.295710 36.490264 BFGS: 306 18:00:41 -311.467256 35.619906 BFGS: 307 18:00:42 -312.599309 35.578846 BFGS: 308 18:00:42 -313.702575 35.412790 BFGS: 309 18:00:42 -314.799010 35.946874 BFGS: 310 18:00:42 -315.854364 36.081395 BFGS: 311 18:00:42 -316.913608 36.512193 BFGS: 312 18:00:42 -317.937750 36.803575 BFGS: 313 18:00:43 -318.959488 37.161363 BFGS: 314 18:00:43 -319.965146 37.431217 BFGS: 315 18:00:43 -320.977426 37.673555 BFGS: 316 18:00:44 -321.999624 37.828773 BFGS: 317 18:00:44 -323.047210 37.915687 BFGS: 318 18:00:44 -324.129067 37.909347 BFGS: 319 18:00:44 -325.262602 37.821660 BFGS: 320 18:00:44 -326.453813 37.651027 BFGS: 321 18:00:45 -327.702555 37.427546 BFGS: 322 18:00:45 -328.997513 37.168262 BFGS: 323 18:00:45 -330.319758 36.918289 BFGS: 324 18:00:45 -331.639914 36.667182 BFGS: 325 18:00:45 -332.935209 36.444733 BFGS: 326 18:00:45 -334.174693 36.209591 BFGS: 327 18:00:46 -335.344205 35.981649 BFGS: 328 18:00:46 -336.432789 35.695419 BFGS: 329 18:00:46 -337.451139 35.307121 BFGS: 330 18:00:46 -338.420198 34.769230 BFGS: 331 18:00:47 -339.364087 34.075047 BFGS: 332 18:00:47 -340.291988 33.238255 BFGS: 333 18:00:47 -341.178135 32.342738 BFGS: 334 18:00:47 -342.037863 31.410155 BFGS: 335 18:00:47 -342.880524 30.465166 BFGS: 336 18:00:48 -343.721707 29.466907 BFGS: 337 18:00:48 -344.602564 28.340303 BFGS: 338 18:00:48 -345.501459 27.708630 BFGS: 339 18:00:48 -346.370127 27.136600 BFGS: 340 18:00:48 -347.245936 26.524585 BFGS: 341 18:00:48 -348.146088 25.916762 BFGS: 342 18:00:49 -349.079721 25.316980 BFGS: 343 18:00:49 -349.996966 24.756769 BFGS: 344 18:00:49 -351.040760 24.025057 BFGS: 345 18:00:49 -352.022041 23.412491 BFGS: 346 18:00:50 -352.997374 22.799507 BFGS: 347 18:00:50 -353.978062 22.226148 BFGS: 348 18:00:50 -354.962170 21.688085 BFGS: 349 18:00:50 -355.894318 21.224641 BFGS: 350 18:00:50 -356.768322 20.824592 BFGS: 351 18:00:51 -357.585542 20.480725 BFGS: 352 18:00:51 -358.352631 20.188548 BFGS: 353 18:00:51 -359.076431 19.941273 BFGS: 354 18:00:51 -359.763176 19.728840 BFGS: 355 18:00:52 -360.417610 19.536985 BFGS: 356 18:00:52 -361.044444 19.358649 BFGS: 357 18:00:52 -361.646499 19.171983 BFGS: 358 18:00:52 -362.231716 18.986299 BFGS: 359 18:00:52 -362.806579 18.788530 BFGS: 360 18:00:53 -363.383012 18.595759 BFGS: 361 18:00:53 -363.962703 18.403336 BFGS: 362 18:00:53 -364.546928 18.211075 BFGS: 363 18:00:53 -365.136795 18.019198 BFGS: 364 18:00:53 -365.731927 17.820162 BFGS: 365 18:00:53 -366.332027 17.613039 BFGS: 366 18:00:54 -366.936975 17.390981 BFGS: 367 18:00:54 -367.547013 17.141157 BFGS: 368 18:00:54 -368.163791 16.877447 BFGS: 369 18:00:54 -368.789002 16.600936 BFGS: 370 18:00:54 -369.424640 16.332723 BFGS: 371 18:00:55 -370.069877 16.103211 BFGS: 372 18:00:55 -370.725854 15.951577 BFGS: 373 18:00:55 -371.388433 15.912875 BFGS: 374 18:00:55 -372.052693 15.997215 BFGS: 375 18:00:56 -372.713483 16.183600 BFGS: 376 18:00:56 -373.368889 16.418460 BFGS: 377 18:00:56 -374.013393 16.642598 BFGS: 378 18:00:56 -374.623525 16.807846 BFGS: 379 18:00:56 -375.208389 16.904123 BFGS: 380 18:00:57 -375.778656 16.940940 BFGS: 381 18:00:57 -376.340688 16.926003 BFGS: 382 18:00:57 -376.902613 16.876452 BFGS: 383 18:00:57 -377.467237 16.804395 BFGS: 384 18:00:57 -378.035043 16.717918 BFGS: 385 18:00:58 -378.606513 16.619313 BFGS: 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18:01:45 -450.825210 3.918525 BFGS: 685 18:01:45 -450.921229 3.758491 BFGS: 686 18:01:45 -451.028973 3.548916 BFGS: 687 18:01:45 -451.147504 3.281851 BFGS: 688 18:01:46 -451.275733 3.347125 BFGS: 689 18:01:46 -451.417739 3.529206 BFGS: 690 18:01:46 -451.567260 3.780421 BFGS: 691 18:01:46 -451.729078 4.092411 BFGS: 692 18:01:47 -451.866604 4.331605 BFGS: 693 18:01:47 -451.975871 4.503148 BFGS: 694 18:01:47 -452.070108 4.626512 BFGS: 695 18:01:47 -452.147522 4.687475 BFGS: 696 18:01:47 -452.186976 4.637304 BFGS: 697 18:01:48 -452.231470 4.515266 BFGS: 698 18:01:48 -452.250102 4.413025 BFGS: 699 18:01:48 -452.267762 4.251724 BFGS: 700 18:01:48 -452.274968 4.208151 BFGS: 701 18:01:49 -452.283056 4.163091 BFGS: 702 18:01:49 -452.289805 4.128970 BFGS: 703 18:01:49 -452.295033 4.110831 BFGS: 704 18:01:49 -452.300189 4.089935 BFGS: 705 18:01:50 -452.303220 4.067379 BFGS: 706 18:01:50 -452.305170 4.045816 BFGS: 707 18:01:50 -452.306338 4.026153 BFGS: 708 18:01:50 -452.307142 4.012401 BFGS: 709 18:01:51 -452.307641 4.005237 BFGS: 710 18:01:51 -452.307977 4.005530 BFGS: 711 18:01:51 -452.308178 4.009145 BFGS: 712 18:01:51 -452.308308 4.014786 BFGS: 713 18:01:51 -452.308387 4.018652 BFGS: 714 18:01:51 -452.308446 4.021446 BFGS: 715 18:01:52 -452.308491 4.022076 BFGS: 716 18:01:52 -452.308531 4.021545 BFGS: 717 18:01:52 -452.308559 4.020482 BFGS: 718 18:01:52 -452.308577 4.020105 BFGS: 719 18:01:52 -452.308588 4.020744 BFGS: 720 18:01:52 -452.308597 4.022432 BFGS: 721 18:01:52 -452.308602 4.024550 BFGS: 722 18:01:53 -452.308606 4.026693 BFGS: 723 18:01:53 -452.308609 4.028064 BFGS: 724 18:01:53 -452.308610 4.028865 BFGS: 725 18:01:53 -452.308611 4.029248 BFGS: 726 18:01:53 -452.308611 4.029549 BFGS: 727 18:01:53 -452.308611 4.029814 BFGS: 728 18:01:53 -452.308612 4.030166 BFGS: 729 18:01:54 -452.308612 4.030464 BFGS: 730 18:01:54 -452.308612 4.030784 BFGS: 731 18:01:54 -452.308612 4.030972 BFGS: 732 18:01:54 -452.308612 4.031161 BFGS: 733 18:01:55 -452.308612 4.031216 BFGS: 734 18:01:55 -452.308612 4.031276 BFGS: 735 18:01:55 -452.308612 4.031261 BFGS: 736 18:01:55 -452.308612 4.031228 BFGS: 737 18:01:56 -452.308612 4.031219 BFGS: 738 18:01:56 -452.308612 4.031202 BFGS: 739 18:01:56 -452.308612 4.031198 BFGS: 740 18:01:56 -452.308612 4.031191 BFGS: 741 18:01:56 -452.308612 4.031185 BFGS: 742 18:01:56 -452.308612 4.031179 BFGS: 743 18:01:56 -452.308612 4.031176 BFGS: 744 18:01:56 -452.308612 4.031179 BFGS: 745 18:01:56 -452.308612 4.031197 BFGS: 746 18:01:56 -452.308612 4.031245 BFGS: 747 18:01:57 -452.308612 4.031340 BFGS: 748 18:01:57 -452.308613 4.031470 BFGS: 749 18:01:57 -452.308613 4.031545 BFGS: 750 18:01:57 -452.308613 4.031515 BFGS: 751 18:01:57 -452.308613 4.031452 BFGS: 752 18:01:57 -452.308613 4.031361 BFGS: 753 18:01:57 -452.308613 4.031293 BFGS: 754 18:01:57 -452.308613 4.031202 BFGS: 755 18:01:57 -452.308613 4.031181 BFGS: 756 18:01:58 -452.308613 4.031164 BFGS: 757 18:01:58 -452.308613 4.031169 BFGS: 758 18:01:58 -452.308613 4.031192 BFGS: 759 18:01:58 -452.308613 4.031213 BFGS: 760 18:01:58 -452.308613 4.031249 BFGS: 761 18:01:58 -452.308613 4.031296 BFGS: 762 18:01:58 -452.308613 4.031365 BFGS: 763 18:01:58 -452.308613 4.031465 BFGS: 764 18:01:58 -452.308614 4.031615 BFGS: 765 18:01:59 -452.308615 4.031844 BFGS: 766 18:01:59 -452.308618 4.032197 BFGS: 767 18:01:59 -452.308625 4.032746 BFGS: 768 18:01:59 -452.308645 4.033605 BFGS: 769 18:01:59 -452.308696 4.034947 BFGS: 770 18:01:59 -452.308831 4.037037 BFGS: 771 18:01:59 -452.309182 4.040258 BFGS: 772 18:01:59 -452.310101 4.045115 BFGS: 773 18:01:59 -452.312503 4.052151 BFGS: 774 18:02:00 -452.318807 4.061511 BFGS: 775 18:02:00 -452.335180 4.069818 BFGS: 776 18:02:00 -452.376282 4.072629 BFGS: 777 18:02:00 -452.457892 4.048385 BFGS: 778 18:02:00 -452.555390 4.009458 BFGS: 779 18:02:00 -452.679870 3.930087 BFGS: 780 18:02:00 -452.825370 3.819046 BFGS: 781 18:02:00 -452.993642 3.669802 BFGS: 782 18:02:00 -453.198022 3.465944 BFGS: 783 18:02:00 -453.418708 3.198586 BFGS: 784 18:02:01 -453.676678 2.828493 BFGS: 785 18:02:01 -453.901838 2.452360 BFGS: 786 18:02:01 -454.102097 2.063815 BFGS: 787 18:02:01 -454.270906 1.682671 BFGS: 788 18:02:01 -454.407009 1.312617 BFGS: 789 18:02:01 -454.507355 1.085146 BFGS: 790 18:02:01 -454.564055 1.075253 BFGS: 791 18:02:01 -454.579114 1.052036 BFGS: 792 18:02:01 -454.580747 1.034918 BFGS: 793 18:02:02 -454.582072 1.023186 BFGS: 794 18:02:02 -454.582362 1.012250 BFGS: 795 18:02:02 -454.582553 1.015277 BFGS: 796 18:02:02 -454.582712 1.019929 BFGS: 797 18:02:02 -454.582759 1.020892 BFGS: 798 18:02:02 -454.582809 1.020483 BFGS: 799 18:02:02 -454.582825 1.019352 BFGS: 800 18:02:03 -454.582878 1.015057 BFGS: 801 18:02:03 -454.582962 1.009976 BFGS: 802 18:02:03 -454.583206 0.999863 BFGS: 803 18:02:03 -454.583796 0.983228 BFGS: 804 18:02:03 -454.585347 0.953357 BFGS: 805 18:02:03 -454.589279 0.931073 BFGS: 806 18:02:04 -454.599108 0.909600 BFGS: 807 18:02:04 -454.622019 0.840497 BFGS: 808 18:02:04 -454.667664 0.667894 BFGS: 809 18:02:04 -454.731893 0.464350 BFGS: 810 18:02:04 -454.779316 0.293454 BFGS: 811 18:02:04 -454.796586 0.179229 BFGS: 812 18:02:05 -454.798012 0.178655 BFGS: 813 18:02:05 -454.798092 0.176763 BFGS: 814 18:02:05 -454.798110 0.176128 BFGS: 815 18:02:05 -454.798122 0.175355 BFGS: 816 18:02:05 -454.798127 0.175003 BFGS: 817 18:02:05 -454.798129 0.174657 BFGS: 818 18:02:06 -454.798130 0.174607 BFGS: 819 18:02:06 -454.798131 0.174516 BFGS: 820 18:02:06 -454.798131 0.174482 BFGS: 821 18:02:06 -454.798134 0.174341 BFGS: 822 18:02:06 -454.798139 0.174096 BFGS: 823 18:02:06 -454.798153 0.173474 BFGS: 824 18:02:06 -454.798187 0.172099 BFGS: 825 18:02:07 -454.798276 0.168831 BFGS: 826 18:02:07 -454.798502 0.161217 BFGS: 827 18:02:07 -454.799039 0.143718 BFGS: 828 18:02:07 -454.800141 0.136050 BFGS: 829 18:02:07 -454.801913 0.117600 BFGS: 830 18:02:07 -454.803429 0.060581 BFGS: 831 18:02:08 -454.803971 0.022086 BFGS: 832 18:02:08 -454.804035 0.012547 BFGS: 833 18:02:08 -454.804038 0.013321 BFGS: 834 18:02:08 -454.804039 0.013352 BFGS: 835 18:02:08 -454.804039 0.013870 BFGS: 836 18:02:08 -454.804039 0.014051 BFGS: 837 18:02:08 -454.804040 0.014452 BFGS: 838 18:02:09 -454.804041 0.014721 BFGS: 839 18:02:09 -454.804044 0.014845 BFGS: 840 18:02:09 -454.804051 0.014380 BFGS: 841 18:02:09 -454.804066 0.017841 BFGS: 842 18:02:09 -454.804094 0.019883 BFGS: 843 18:02:09 -454.804100 0.012523 BFGS: 844 18:02:09 -454.804126 0.008972 BFGS: 845 18:02:10 -454.804131 0.003813 BFGS: 846 18:02:10 -454.804132 0.000363 BFGS: 847 18:02:10 -454.804132 0.000143 BFGS: 848 18:02:10 -454.804132 0.000061 BFGS: 849 18:02:10 -454.804132 0.000022 BFGS: 850 18:02:10 -454.804132 0.000003 BFGS: 851 18:02:10 -454.804132 0.000001 BFGS: 852 18:02:11 -454.804132 0.000000 BFGS: 853 18:02:11 -454.804132 0.000000 BFGS: 854 18:02:11 -454.804132 0.000000 BFGS: 855 18:02:11 -454.804132 0.000000 BFGS: 856 18:02:11 -454.804132 0.000000 Minimization converged after 856 steps. Maximum force component: 9.342982661954894e-09 eV/Angstrom Maximum stress component: 1.387937568390322e-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 = [[1.03850129e-28 2.57389730e-28 4.50043705e-01] [1.58358107e-28 3.43186307e-28 7.50743668e-01] [6.32910363e-28 0.00000000e+00 9.17990810e-01] [5.57774063e-29 7.89328505e-28 6.49053507e-01] [0.00000000e+00 3.60345622e-27 5.50875455e-01] [0.00000000e+00 1.35558591e-27 3.47192886e-01] [0.00000000e+00 7.93618334e-28 1.28392377e-01] [1.55740149e-29 0.00000000e+00 2.06750581e-02] [6.66666667e-01 3.33333333e-01 1.03506060e-01] [6.66666667e-01 3.33333333e-01 1.65508821e-03] [6.66666667e-01 3.33333333e-01 8.51859465e-01] [6.66666667e-01 3.33333333e-01 7.23942830e-01] [6.66666667e-01 3.33333333e-01 2.05287152e-01] [6.66666667e-01 3.33333333e-01 5.70680222e-01] [6.66666667e-01 3.33333333e-01 3.60490360e-01] [6.66666667e-01 3.33333333e-01 4.64504237e-01] [3.33333333e-01 6.66666667e-01 8.34038220e-01] [3.33333333e-01 6.66666667e-01 1.15002569e-01] [3.33333333e-01 6.66666667e-01 7.32861148e-01] [3.33333333e-01 6.66666667e-01 9.36547982e-01] [3.33333333e-01 6.66666667e-01 6.28704506e-01] [3.33333333e-01 6.66666667e-01 2.75418674e-01] [3.33333333e-01 6.66666667e-01 4.78592457e-01] [3.33333333e-01 6.66666667e-01 3.75603187e-01] [1.18605948e-28 2.40230415e-28 5.99940176e-01] [2.91592264e-28 5.83416721e-28 4.99790926e-01] [6.82889706e-29 1.37274523e-28 3.97403748e-01] [8.81185146e-30 1.71593153e-29 2.49250519e-01] [3.64780572e-29 7.29270902e-29 7.69308342e-02] [2.74549045e-28 5.49098091e-28 7.00684764e-01] [0.00000000e+00 0.00000000e+00 9.70320234e-01] [2.12877598e-28 4.11823568e-28 8.66371517e-01] [6.66666667e-01 3.33333333e-01 9.50211780e-01] [6.66666667e-01 3.33333333e-01 8.00785337e-01] [6.66666667e-01 3.33333333e-01 6.66688597e-01] [6.66666667e-01 3.33333333e-01 5.16955540e-01] [6.66666667e-01 3.33333333e-01 4.12557780e-01] [6.66666667e-01 3.33333333e-01 3.03539970e-01] [6.66666667e-01 3.33333333e-01 1.54026077e-01] [6.66666667e-01 3.33333333e-01 5.31839256e-02] [3.33333333e-01 6.66666667e-01 5.33626854e-01] [3.33333333e-01 6.66666667e-01 3.80146744e-02] [3.33333333e-01 6.66666667e-01 6.81623752e-01] [3.33333333e-01 6.66666667e-01 4.28305201e-01] [3.33333333e-01 6.66666667e-01 7.82086311e-01] [3.33333333e-01 6.66666667e-01 3.25850641e-01] [3.33333333e-01 6.66666667e-01 8.86292736e-01] [3.33333333e-01 6.66666667e-01 2.24046731e-01]] cellpar = Cell([[3.397424549646584, -2.8180165794368526e-17, 2.7517030110740524e-16], [-1.698712274823292, 2.9422559674348467, 1.9659340787131167e-14], [4.419716362708631e-15, 4.713797827800025e-13, 41.72163404520981]]) forces = [[ 2.71806294e-26 2.89891887e-24 2.56582138e-10] [ 5.78593298e-25 6.17092050e-23 5.46185679e-09] [ 4.52801309e-25 4.82930046e-23 4.27439432e-09] [-2.40789606e-25 -2.56811395e-23 -2.27302728e-09] [-2.96550751e-25 -3.16282805e-23 -2.79940632e-09] [-1.59466036e-25 -1.70076673e-23 -1.50534175e-09] [ 4.34402595e-25 4.63307109e-23 4.10071249e-09] [-1.36319413e-27 -1.45389908e-25 -1.28684020e-11] [ 1.89129490e-26 2.01713890e-24 1.78536149e-10] [ 1.00714109e-25 1.07415478e-23 9.50730057e-10] [-5.17738204e-25 -5.52187747e-23 -4.88739143e-09] [-2.62398709e-25 -2.79858336e-23 -2.47701482e-09] [-2.99692831e-25 -3.19633954e-23 -2.82906720e-09] [ 4.75273589e-25 5.06897599e-23 4.48653016e-09] [-1.71251016e-25 -1.82645808e-23 -1.61659066e-09] [ 3.77315708e-25 4.02421743e-23 3.56181858e-09] [ 1.90351632e-25 2.03017351e-23 1.79689837e-09] [ 2.64587048e-26 2.82192283e-24 2.49767249e-10] [ 4.21347178e-25 4.49383003e-23 3.97747080e-09] [ 1.81782396e-25 1.93877931e-23 1.71600573e-09] [ 2.30706668e-25 2.46057552e-23 2.17784545e-09] [-2.14465907e-25 -2.28736154e-23 -2.02453446e-09] [ 2.12987582e-25 2.27159464e-23 2.01057924e-09] [ 6.01098358e-25 6.41094564e-23 5.67430207e-09] [ 3.29886109e-25 3.51836249e-23 3.11408842e-09] [-2.98578977e-25 -3.18445985e-23 -2.81855254e-09] [ 2.36169490e-25 2.51883863e-23 2.22941389e-09] [-1.96452617e-25 -2.09524287e-23 -1.85449100e-09] [-3.23171885e-25 -3.44675270e-23 -3.05070688e-09] [-4.63168755e-26 -4.93987327e-24 -4.37226186e-10] [-7.38698002e-26 -7.87849887e-24 -6.97322750e-10] [ 4.78088877e-25 5.09900212e-23 4.51310617e-09] [-2.56024298e-25 -2.73059780e-23 -2.41684108e-09] [ 3.11420656e-25 3.32142132e-23 2.93977658e-09] [-7.84257755e-25 -8.36441120e-23 -7.40330654e-09] [-9.89734326e-25 -1.05558980e-22 -9.34298266e-09] [ 5.87980512e-25 6.27103875e-23 5.55047105e-09] [ 3.44728654e-26 3.67666394e-24 3.25420040e-10] [ 9.11870663e-26 9.72545204e-24 8.60795829e-10] [-1.91105170e-25 -2.03821029e-23 -1.80401169e-09] [ 4.45150880e-25 4.74770569e-23 4.20217511e-09] [-5.81927579e-26 -6.20648189e-24 -5.49333203e-10] [ 2.66459415e-25 2.84189234e-23 2.51534743e-09] [-7.59392558e-25 -8.09921429e-23 -7.16858183e-09] [-7.89831675e-25 -8.42447395e-23 -7.45646346e-09] [ 2.01156544e-25 2.14541206e-23 1.89889554e-09] [-2.88656032e-25 -3.07862783e-23 -2.72488105e-09] [-9.25394856e-26 -9.86969277e-24 -8.73562518e-10]] stress = [-1.38793757e-10 -1.38793757e-10 3.78918369e-11 1.19330435e-24 2.19240959e-25 1.23877103e-26] energy per atom = -9.475086079211236 =============================================== ==== 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 18:02:16 -139.426241 3.225843 BFGS: 1 18:02:16 -139.868158 3.215253 BFGS: 2 18:02:16 -140.345990 3.203299 BFGS: 3 18:02:16 -140.822023 3.190830 BFGS: 4 18:02:16 -141.296166 3.177820 BFGS: 5 18:02:16 -141.768326 3.164247 BFGS: 6 18:02:16 -142.238408 3.150088 BFGS: 7 18:02:16 -142.706317 3.135323 BFGS: 8 18:02:16 -143.171956 3.119934 BFGS: 9 18:02:16 -143.635224 3.103902 BFGS: 10 18:02:16 -144.096022 3.087211 BFGS: 11 18:02:16 -144.554247 3.069844 BFGS: 12 18:02:17 -145.009795 3.051786 BFGS: 13 18:02:17 -145.462559 3.033019 BFGS: 14 18:02:17 -145.912432 3.013528 BFGS: 15 18:02:17 -146.360551 3.007401 BFGS: 16 18:02:17 -146.808362 2.994146 BFGS: 17 18:02:17 -147.252751 2.972532 BFGS: 18 18:02:17 -147.693829 2.951594 BFGS: 19 18:02:17 -148.131487 2.929025 BFGS: 20 18:02:17 -148.565539 2.905144 BFGS: 21 18:02:17 -148.995888 2.880377 BFGS: 22 18:02:18 -149.422415 2.854726 BFGS: 23 18:02:18 -149.844993 2.828184 BFGS: 24 18:02:18 -150.263493 2.800741 BFGS: 25 18:02:18 -150.677781 2.772383 BFGS: 26 18:02:18 -151.087722 2.743095 BFGS: 27 18:02:18 -151.493174 2.712858 BFGS: 28 18:02:18 -151.893995 2.681655 BFGS: 29 18:02:18 -152.290038 2.649465 BFGS: 30 18:02:18 -152.681155 2.616271 BFGS: 31 18:02:19 -153.067193 2.582051 BFGS: 32 18:02:19 -153.447996 2.546784 BFGS: 33 18:02:19 -153.823407 2.510450 BFGS: 34 18:02:19 -154.193264 2.473027 BFGS: 35 18:02:19 -154.557401 2.434493 BFGS: 36 18:02:19 -154.915651 2.394827 BFGS: 37 18:02:19 -155.267863 2.354280 BFGS: 38 18:02:19 -155.613843 2.312282 BFGS: 39 18:02:20 -155.953411 2.269082 BFGS: 40 18:02:20 -156.286385 2.224657 BFGS: 41 18:02:20 -156.612579 2.178982 BFGS: 42 18:02:20 -156.931805 2.132032 BFGS: 43 18:02:20 -157.243870 2.083783 BFGS: 44 18:02:20 -157.548576 2.034208 BFGS: 45 18:02:20 -157.845724 1.983283 BFGS: 46 18:02:21 -158.135110 1.930980 BFGS: 47 18:02:21 -158.416525 1.877273 BFGS: 48 18:02:21 -158.689757 1.822136 BFGS: 49 18:02:21 -158.954608 1.766302 BFGS: 50 18:02:21 -159.210973 1.708544 BFGS: 51 18:02:21 -159.458514 1.649066 BFGS: 52 18:02:21 -159.696976 1.587971 BFGS: 53 18:02:21 -159.926133 1.525284 BFGS: 54 18:02:22 -160.145749 1.460991 BFGS: 55 18:02:22 -160.355585 1.395068 BFGS: 56 18:02:22 -160.555395 1.327486 BFGS: 57 18:02:22 -160.744929 1.258216 BFGS: 58 18:02:22 -160.923935 1.187228 BFGS: 59 18:02:22 -161.092155 1.114493 BFGS: 60 18:02:22 -161.249326 1.039981 BFGS: 61 18:02:23 -161.395185 0.963665 BFGS: 62 18:02:23 -161.529461 0.885515 BFGS: 63 18:02:23 -161.651882 0.805506 BFGS: 64 18:02:23 -161.762224 0.724039 BFGS: 65 18:02:23 -161.860218 0.640414 BFGS: 66 18:02:23 -161.945522 0.554680 BFGS: 67 18:02:23 -162.017856 0.467008 BFGS: 68 18:02:24 -162.076939 0.377394 BFGS: 69 18:02:24 -162.122497 0.285852 BFGS: 70 18:02:24 -162.154268 0.192436 BFGS: 71 18:02:24 -162.172016 0.097302 BFGS: 72 18:02:24 -162.176039 0.023557 BFGS: 73 18:02:24 -162.176060 0.025074 BFGS: 74 18:02:24 -162.176280 0.036858 BFGS: 75 18:02:24 -162.176621 0.050048 BFGS: 76 18:02:25 -162.177382 0.072047 BFGS: 77 18:02:25 -162.178730 0.101207 BFGS: 78 18:02:25 -162.180244 0.126632 BFGS: 79 18:02:25 -162.181873 0.152246 BFGS: 80 18:02:25 -162.183934 0.177639 BFGS: 81 18:02:25 -162.186656 0.202492 BFGS: 82 18:02:25 -162.190188 0.226372 BFGS: 83 18:02:26 -162.194728 0.252566 BFGS: 84 18:02:26 -162.200509 0.280220 BFGS: 85 18:02:26 -162.207770 0.309689 BFGS: 86 18:02:26 -162.216771 0.341257 BFGS: 87 18:02:26 -162.227751 0.374435 BFGS: 88 18:02:26 -162.240954 0.410126 BFGS: 89 18:02:27 -162.256596 0.445695 BFGS: 90 18:02:27 -162.274928 0.482922 BFGS: 91 18:02:27 -162.296152 0.521055 BFGS: 92 18:02:27 -162.320530 0.560618 BFGS: 93 18:02:27 -162.348299 0.600861 BFGS: 94 18:02:27 -162.379749 0.642412 BFGS: 95 18:02:27 -162.415140 0.685174 BFGS: 96 18:02:27 -162.454803 0.728609 BFGS: 97 18:02:28 -162.499136 0.773278 BFGS: 98 18:02:28 -162.548557 0.819164 BFGS: 99 18:02:28 -162.603599 0.866373 BFGS: 100 18:02:28 -162.664911 0.914976 BFGS: 101 18:02:28 -162.733334 0.965268 BFGS: 102 18:02:28 -162.809935 1.017162 BFGS: 103 18:02:28 -162.896259 1.071793 BFGS: 104 18:02:29 -162.994399 1.128021 BFGS: 105 18:02:29 -163.107342 1.187084 BFGS: 106 18:02:29 -163.239579 1.249356 BFGS: 107 18:02:29 -163.398200 1.316022 BFGS: 108 18:02:29 -163.594566 1.534495 BFGS: 109 18:02:29 -163.847895 1.998265 BFGS: 110 18:02:29 -164.192191 2.618623 BFGS: 111 18:02:30 -164.664197 3.435507 BFGS: 112 18:02:30 -165.187634 4.254807 BFGS: 113 18:02:30 -165.757760 5.023944 BFGS: 114 18:02:30 -166.369591 5.706325 BFGS: 115 18:02:30 -167.016084 6.280734 BFGS: 116 18:02:30 -167.690521 6.741557 BFGS: 117 18:02:30 -168.387333 7.095519 BFGS: 118 18:02:31 -169.102851 7.356283 BFGS: 119 18:02:31 -169.835733 7.535537 BFGS: 120 18:02:31 -170.587622 7.642422 BFGS: 121 18:02:31 -171.364416 7.679336 BFGS: 122 18:02:31 -172.175350 7.639115 BFGS: 123 18:02:31 -172.951242 7.474126 BFGS: 124 18:02:31 -173.740699 7.242438 BFGS: 125 18:02:31 -174.542023 6.952477 BFGS: 126 18:02:32 -175.351792 6.591680 BFGS: 127 18:02:32 -176.167352 6.175084 BFGS: 128 18:02:32 -176.984031 6.294194 BFGS: 129 18:02:32 -177.794210 6.543557 BFGS: 130 18:02:32 -178.595325 6.726921 BFGS: 131 18:02:32 -179.383341 6.846335 BFGS: 132 18:02:32 -180.145413 6.904428 BFGS: 133 18:02:33 -180.861102 6.893823 BFGS: 134 18:02:33 -181.534280 6.816435 BFGS: 135 18:02:33 -182.169277 6.671290 BFGS: 136 18:02:33 -182.771374 6.462628 BFGS: 137 18:02:33 -183.346756 6.191973 BFGS: 138 18:02:33 -183.902014 5.869779 BFGS: 139 18:02:33 -184.443549 5.505874 BFGS: 140 18:02:33 -184.951794 5.134379 BFGS: 141 18:02:34 -185.387672 4.801931 BFGS: 142 18:02:34 -185.773717 4.509843 BFGS: 143 18:02:34 -186.124815 4.252900 BFGS: 144 18:02:34 -186.450770 4.024636 BFGS: 145 18:02:34 -186.757932 3.820797 BFGS: 146 18:02:34 -187.050823 3.652425 BFGS: 147 18:02:34 -187.332639 3.483856 BFGS: 148 18:02:35 -187.605207 3.328925 BFGS: 149 18:02:35 -187.870209 3.185279 BFGS: 150 18:02:35 -188.128557 3.052909 BFGS: 151 18:02:35 -188.381083 2.926940 BFGS: 152 18:02:35 -188.628290 2.812727 BFGS: 153 18:02:35 -188.870635 2.819413 BFGS: 154 18:02:35 -189.108361 2.824994 BFGS: 155 18:02:36 -189.341827 2.830271 BFGS: 156 18:02:36 -189.571225 2.837423 BFGS: 157 18:02:36 -189.796620 2.843389 BFGS: 158 18:02:36 -190.018317 2.849503 BFGS: 159 18:02:36 -190.236450 2.856443 BFGS: 160 18:02:36 -190.451194 2.863475 BFGS: 161 18:02:36 -190.662843 2.871406 BFGS: 162 18:02:37 -190.871693 2.879680 BFGS: 163 18:02:37 -191.078006 2.888726 BFGS: 164 18:02:37 -191.282101 2.898308 BFGS: 165 18:02:37 -191.484339 2.908599 BFGS: 166 18:02:37 -191.685102 2.919969 BFGS: 167 18:02:37 -191.884841 2.932389 BFGS: 168 18:02:37 -192.083946 2.944969 BFGS: 169 18:02:38 -192.282794 2.958739 BFGS: 170 18:02:38 -192.481799 2.973573 BFGS: 171 18:02:38 -192.681291 2.988285 BFGS: 172 18:02:38 -192.881541 3.006012 BFGS: 173 18:02:38 -193.093965 3.028515 BFGS: 174 18:02:38 -193.353225 3.066180 BFGS: 175 18:02:38 -193.623479 3.094391 BFGS: 176 18:02:39 -193.947417 3.127637 BFGS: 177 18:02:39 -194.264176 3.153148 BFGS: 178 18:02:39 -194.709087 3.192130 BFGS: 179 18:02:39 -195.119649 3.292273 BFGS: 180 18:02:39 -195.733175 3.916245 BFGS: 181 18:02:39 -196.340778 4.437671 BFGS: 182 18:02:39 -197.038350 4.953712 BFGS: 183 18:02:40 -197.769053 5.367638 BFGS: 184 18:02:40 -198.509304 5.661735 BFGS: 185 18:02:40 -199.263372 5.826144 BFGS: 186 18:02:40 -200.029548 5.850041 BFGS: 187 18:02:40 -200.812586 5.721610 BFGS: 188 18:02:40 -201.674156 5.472835 BFGS: 189 18:02:40 -202.533673 5.023171 BFGS: 190 18:02:41 -203.408011 4.334689 BFGS: 191 18:02:41 -204.315984 3.720604 BFGS: 192 18:02:41 -205.042837 3.729389 BFGS: 193 18:02:41 -205.601859 3.721017 BFGS: 194 18:02:41 -206.064602 3.702246 BFGS: 195 18:02:41 -206.468736 3.679064 BFGS: 196 18:02:41 -206.836167 3.655811 BFGS: 197 18:02:42 -207.177733 3.681953 BFGS: 198 18:02:42 -207.502599 3.820735 BFGS: 199 18:02:42 -207.815935 3.948476 BFGS: 200 18:02:42 -208.121015 4.069450 BFGS: 201 18:02:42 -208.419182 4.184184 BFGS: 202 18:02:42 -208.713435 4.294397 BFGS: 203 18:02:42 -209.000989 4.398968 BFGS: 204 18:02:43 -209.288538 4.502831 BFGS: 205 18:02:43 -209.574897 4.604749 BFGS: 206 18:02:43 -209.859925 4.705605 BFGS: 207 18:02:43 -210.144559 4.806509 BFGS: 208 18:02:43 -210.428854 4.907993 BFGS: 209 18:02:43 -210.719230 5.015206 BFGS: 210 18:02:43 -211.026979 5.142288 BFGS: 211 18:02:44 -211.369256 5.316402 BFGS: 212 18:02:44 -211.746557 5.541566 BFGS: 213 18:02:44 -212.140571 5.786118 BFGS: 214 18:02:44 -212.524982 6.024627 BFGS: 215 18:02:44 -212.899210 6.250190 BFGS: 216 18:02:44 -213.258091 6.458088 BFGS: 217 18:02:44 -213.605706 6.652513 BFGS: 218 18:02:45 -213.942955 6.832891 BFGS: 219 18:02:45 -214.272921 7.001634 BFGS: 220 18:02:45 -214.596664 7.175518 BFGS: 221 18:02:45 -214.917154 7.408930 BFGS: 222 18:02:45 -215.235834 7.632000 BFGS: 223 18:02:45 -215.552994 7.846501 BFGS: 224 18:02:45 -215.869910 8.050830 BFGS: 225 18:02:46 -216.186700 8.246518 BFGS: 226 18:02:46 -216.503294 8.434936 BFGS: 227 18:02:46 -216.820220 8.614147 BFGS: 228 18:02:46 -217.137277 8.785894 BFGS: 229 18:02:46 -217.454302 8.949820 BFGS: 230 18:02:46 -217.772421 9.103367 BFGS: 231 18:02:46 -218.091050 9.248371 BFGS: 232 18:02:47 -218.410206 9.383996 BFGS: 233 18:02:47 -218.731268 9.507324 BFGS: 234 18:02:47 -219.054816 9.619993 BFGS: 235 18:02:47 -219.382146 9.718480 BFGS: 236 18:02:47 -219.713099 9.805681 BFGS: 237 18:02:47 -220.048841 9.878037 BFGS: 238 18:02:48 -220.390266 9.936521 BFGS: 239 18:02:48 -220.738649 9.979138 BFGS: 240 18:02:48 -221.096231 10.004978 BFGS: 241 18:02:48 -221.463644 10.012320 BFGS: 242 18:02:48 -221.842535 10.006313 BFGS: 243 18:02:48 -222.236221 9.981258 BFGS: 244 18:02:48 -222.647726 9.939957 BFGS: 245 18:02:49 -223.081571 9.878687 BFGS: 246 18:02:49 -223.542636 9.800015 BFGS: 247 18:02:49 -224.037023 9.703105 BFGS: 248 18:02:49 -224.572638 9.589803 BFGS: 249 18:02:49 -225.158538 9.462001 BFGS: 250 18:02:49 -225.805089 9.319646 BFGS: 251 18:02:49 -226.521845 9.166648 BFGS: 252 18:02:50 -227.317672 9.010412 BFGS: 253 18:02:50 -228.201240 8.901304 BFGS: 254 18:02:50 -229.179484 8.885873 BFGS: 255 18:02:50 -230.259593 8.875450 BFGS: 256 18:02:50 -231.447727 8.870707 BFGS: 257 18:02:50 -232.735145 8.875552 BFGS: 258 18:02:50 -234.026170 8.889022 BFGS: 259 18:02:51 -235.297810 8.913950 BFGS: 260 18:02:51 -236.525486 8.950886 BFGS: 261 18:02:51 -237.692905 8.997731 BFGS: 262 18:02:51 -238.792679 9.052301 BFGS: 263 18:02:51 -239.841050 9.109067 BFGS: 264 18:02:51 -241.150288 9.173438 BFGS: 265 18:02:52 -242.236195 9.160587 BFGS: 266 18:02:52 -243.263279 9.139552 BFGS: 267 18:02:52 -244.718429 9.012848 BFGS: 268 18:02:52 -246.214257 8.906115 BFGS: 269 18:02:52 -247.718970 8.775810 BFGS: 270 18:02:52 -249.221185 8.633461 BFGS: 271 18:02:53 -250.717035 8.484867 BFGS: 272 18:02:53 -252.210124 8.330258 BFGS: 273 18:02:53 -253.671902 8.169542 BFGS: 274 18:02:53 -254.967982 8.016184 BFGS: 275 18:02:53 -256.148576 7.862111 BFGS: 276 18:02:53 -257.248290 7.703657 BFGS: 277 18:02:53 -258.293001 7.536719 BFGS: 278 18:02:54 -259.302808 7.357209 BFGS: 279 18:02:54 -260.293354 7.160957 BFGS: 280 18:02:54 -261.278053 6.943246 BFGS: 281 18:02:54 -262.271860 6.697225 BFGS: 282 18:02:54 -263.285831 6.417353 BFGS: 283 18:02:54 -264.326796 6.096008 BFGS: 284 18:02:55 -265.329024 6.092406 BFGS: 285 18:02:55 -266.272362 6.359433 BFGS: 286 18:02:55 -267.169265 6.617208 BFGS: 287 18:02:55 -268.045981 6.860961 BFGS: 288 18:02:55 -268.855746 7.106688 BFGS: 289 18:02:55 -269.712187 7.334500 BFGS: 290 18:02:55 -270.480423 7.575707 BFGS: 291 18:02:56 -271.259665 7.795495 BFGS: 292 18:02:56 -271.989475 8.038265 BFGS: 293 18:02:56 -272.819262 8.264566 BFGS: 294 18:02:56 -273.886385 8.475310 BFGS: 295 18:02:56 -274.616479 8.716259 BFGS: 296 18:02:56 -275.354477 8.922779 BFGS: 297 18:02:56 -276.123723 9.112403 BFGS: 298 18:02:57 -276.928983 9.288098 BFGS: 299 18:02:57 -277.727606 9.445896 BFGS: 300 18:02:57 -278.531315 9.587672 BFGS: 301 18:02:57 -279.341289 9.716480 BFGS: 302 18:02:57 -280.143861 9.830775 BFGS: 303 18:02:57 -280.932001 9.933953 BFGS: 304 18:02:57 -281.715230 10.034840 BFGS: 305 18:02:58 -282.500449 10.142530 BFGS: 306 18:02:58 -283.258335 10.284594 BFGS: 307 18:02:58 -284.059888 10.455042 BFGS: 308 18:02:58 -285.030503 10.648088 BFGS: 309 18:02:58 -286.006797 10.752859 BFGS: 310 18:02:58 -287.087340 10.759101 BFGS: 311 18:02:58 -288.120521 10.708380 BFGS: 312 18:02:59 -289.158921 10.611935 BFGS: 313 18:02:59 -290.194667 10.493509 BFGS: 314 18:02:59 -291.222137 10.365009 BFGS: 315 18:02:59 -292.226813 10.332777 BFGS: 316 18:02:59 -293.179131 10.267207 BFGS: 317 18:02:59 -294.109250 10.169850 BFGS: 318 18:03:00 -295.042434 10.039709 BFGS: 319 18:03:00 -296.035243 9.873282 BFGS: 320 18:03:00 -297.134324 9.666699 BFGS: 321 18:03:00 -298.377305 9.476435 BFGS: 322 18:03:00 -299.681435 9.405272 BFGS: 323 18:03:00 -300.868365 9.346251 BFGS: 324 18:03:00 -301.991929 9.288776 BFGS: 325 18:03:01 -303.080418 9.229996 BFGS: 326 18:03:01 -304.146930 9.171185 BFGS: 327 18:03:01 -305.196157 9.111601 BFGS: 328 18:03:01 -306.235004 9.051464 BFGS: 329 18:03:01 -307.271543 8.990959 BFGS: 330 18:03:01 -308.310574 8.929602 BFGS: 331 18:03:02 -309.359095 8.868032 BFGS: 332 18:03:02 -310.423569 8.803304 BFGS: 333 18:03:02 -311.510147 8.735427 BFGS: 334 18:03:02 -312.621324 8.663784 BFGS: 335 18:03:02 -313.760266 8.587246 BFGS: 336 18:03:02 -314.927537 8.504740 BFGS: 337 18:03:02 -316.118722 8.415873 BFGS: 338 18:03:03 -317.321825 8.321441 BFGS: 339 18:03:03 -318.530289 8.220508 BFGS: 340 18:03:03 -319.731851 8.120990 BFGS: 341 18:03:03 -320.917076 8.005042 BFGS: 342 18:03:03 -322.071290 7.882500 BFGS: 343 18:03:03 -323.188261 7.754546 BFGS: 344 18:03:04 -324.265539 7.620818 BFGS: 345 18:03:04 -325.304671 7.583895 BFGS: 346 18:03:04 -326.308329 7.921633 BFGS: 347 18:03:04 -327.279082 8.222041 BFGS: 348 18:03:04 -328.224378 8.482107 BFGS: 349 18:03:04 -329.148912 8.699758 BFGS: 350 18:03:04 -330.067352 8.873313 BFGS: 351 18:03:05 -330.992499 9.011297 BFGS: 352 18:03:05 -331.926908 9.126989 BFGS: 353 18:03:05 -332.867976 9.221865 BFGS: 354 18:03:05 -333.813067 9.297553 BFGS: 355 18:03:05 -334.761021 9.352692 BFGS: 356 18:03:05 -335.715891 9.386019 BFGS: 357 18:03:06 -336.682746 9.400202 BFGS: 358 18:03:06 -337.665886 9.390228 BFGS: 359 18:03:06 -338.670740 9.376404 BFGS: 360 18:03:06 -339.698843 9.351344 BFGS: 361 18:03:06 -340.752108 9.312306 BFGS: 362 18:03:06 -341.828600 9.265359 BFGS: 363 18:03:06 -342.925912 9.207610 BFGS: 364 18:03:07 -344.047642 9.135837 BFGS: 365 18:03:07 -345.203599 9.046128 BFGS: 366 18:03:07 -346.392357 8.951576 BFGS: 367 18:03:07 -347.589783 8.844043 BFGS: 368 18:03:07 -348.778461 8.730073 BFGS: 369 18:03:07 -349.959828 8.603146 BFGS: 370 18:03:08 -351.135675 8.469126 BFGS: 371 18:03:08 -352.301795 8.326732 BFGS: 372 18:03:08 -353.462867 8.181300 BFGS: 373 18:03:08 -354.629319 8.154837 BFGS: 374 18:03:08 -355.808815 8.169899 BFGS: 375 18:03:08 -357.011689 8.213162 BFGS: 376 18:03:09 -358.114941 8.289466 BFGS: 377 18:03:09 -359.156018 8.324261 BFGS: 378 18:03:09 -360.197618 8.323811 BFGS: 379 18:03:09 -361.295817 8.283074 BFGS: 380 18:03:09 -362.491947 8.183352 BFGS: 381 18:03:09 -363.772754 7.998750 BFGS: 382 18:03:09 -365.051326 7.721318 BFGS: 383 18:03:10 -366.249563 7.359666 BFGS: 384 18:03:10 -367.370895 6.930217 BFGS: 385 18:03:10 -368.425516 6.664963 BFGS: 386 18:03:10 -369.424661 6.640639 BFGS: 387 18:03:10 -370.380799 6.596760 BFGS: 388 18:03:10 -371.300965 6.542802 BFGS: 389 18:03:11 -372.195450 6.461856 BFGS: 390 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-422.303762 9.667692 BFGS: 515 18:03:34 -422.608548 9.811686 BFGS: 516 18:03:34 -422.943639 9.851178 BFGS: 517 18:03:34 -423.287945 9.297847 BFGS: 518 18:03:34 -423.591596 8.679142 BFGS: 519 18:03:35 -423.899437 7.942778 BFGS: 520 18:03:35 -424.206225 7.262358 BFGS: 521 18:03:35 -424.523381 6.615216 BFGS: 522 18:03:35 -424.851439 6.007696 BFGS: 523 18:03:35 -425.193958 5.426028 BFGS: 524 18:03:35 -425.553062 4.911585 BFGS: 525 18:03:36 -425.924162 4.534564 BFGS: 526 18:03:36 -426.313556 4.006959 BFGS: 527 18:03:36 -426.712967 3.318318 BFGS: 528 18:03:36 -427.060790 2.799140 BFGS: 529 18:03:36 -427.342993 2.518109 BFGS: 530 18:03:37 -427.590948 2.332412 BFGS: 531 18:03:37 -427.819675 2.209071 BFGS: 532 18:03:37 -428.037470 2.115080 BFGS: 533 18:03:37 -428.248836 2.034930 BFGS: 534 18:03:37 -428.457563 1.933179 BFGS: 535 18:03:37 -428.627511 1.800738 BFGS: 536 18:03:37 -428.743681 1.644469 BFGS: 537 18:03:37 -428.838655 1.479901 BFGS: 538 18:03:37 -428.916471 1.453594 BFGS: 539 18:03:37 -429.014337 1.350926 BFGS: 540 18:03:38 -429.134226 1.387033 BFGS: 541 18:03:38 -429.266193 1.664831 BFGS: 542 18:03:38 -429.372576 1.671876 BFGS: 543 18:03:38 -429.453363 1.460553 BFGS: 544 18:03:38 -429.516275 1.171277 BFGS: 545 18:03:38 -429.566424 0.897240 BFGS: 546 18:03:38 -429.606042 0.914803 BFGS: 547 18:03:38 -429.638567 0.980811 BFGS: 548 18:03:38 -429.666891 1.007462 BFGS: 549 18:03:38 -429.697949 0.992496 BFGS: 550 18:03:38 -429.725815 0.928274 BFGS: 551 18:03:38 -429.748687 0.836616 BFGS: 552 18:03:38 -429.766512 0.758134 BFGS: 553 18:03:38 -429.787921 0.635716 BFGS: 554 18:03:38 -429.807631 0.528784 BFGS: 555 18:03:38 -429.830333 0.503750 BFGS: 556 18:03:38 -429.848848 0.469858 BFGS: 557 18:03:38 -429.869429 0.440444 BFGS: 558 18:03:38 -429.885478 0.371717 BFGS: 559 18:03:39 -429.902212 0.329826 BFGS: 560 18:03:39 -429.914114 0.352294 BFGS: 561 18:03:39 -429.929761 0.393551 BFGS: 562 18:03:39 -429.942220 0.373313 BFGS: 563 18:03:39 -429.959578 0.317399 BFGS: 564 18:03:39 -429.968886 0.271095 BFGS: 565 18:03:39 -429.978961 0.255984 BFGS: 566 18:03:39 -429.986064 0.250549 BFGS: 567 18:03:39 -429.992139 0.302221 BFGS: 568 18:03:40 -429.997184 0.361825 BFGS: 569 18:03:40 -430.003047 0.438173 BFGS: 570 18:03:40 -430.011355 0.554260 BFGS: 571 18:03:40 -430.026965 0.819133 BFGS: 572 18:03:40 -430.044986 1.167130 BFGS: 573 18:03:41 -430.077769 1.569745 BFGS: 574 18:03:41 -430.132467 2.029613 BFGS: 575 18:03:41 -430.214749 2.547388 BFGS: 576 18:03:41 -430.328711 3.102598 BFGS: 577 18:03:41 -430.476990 3.691844 BFGS: 578 18:03:42 -430.660700 4.303375 BFGS: 579 18:03:42 -430.880280 4.926705 BFGS: 580 18:03:42 -431.131970 5.546486 BFGS: 581 18:03:42 -431.408757 6.152906 BFGS: 582 18:03:43 -431.697206 6.716856 BFGS: 583 18:03:43 -431.981651 7.216348 BFGS: 584 18:03:43 -432.326102 7.614804 BFGS: 585 18:03:43 -432.634831 7.891278 BFGS: 586 18:03:43 -433.030730 8.045587 BFGS: 587 18:03:44 -433.424257 8.092412 BFGS: 588 18:03:44 -433.829704 8.009912 BFGS: 589 18:03:44 -434.238500 7.824271 BFGS: 590 18:03:44 -434.648616 7.523338 BFGS: 591 18:03:44 -435.056807 7.124284 BFGS: 592 18:03:45 -435.458456 6.620797 BFGS: 593 18:03:45 -435.850762 6.028885 BFGS: 594 18:03:45 -436.229881 5.366865 BFGS: 595 18:03:45 -436.593574 4.659132 BFGS: 596 18:03:45 -436.938936 3.967704 BFGS: 597 18:03:46 -437.264555 3.914808 BFGS: 598 18:03:46 -437.568714 3.812504 BFGS: 599 18:03:46 -437.851068 3.658162 BFGS: 600 18:03:47 -438.111273 3.492390 BFGS: 601 18:03:47 -438.348880 3.463495 BFGS: 602 18:03:47 -438.568852 3.393838 BFGS: 603 18:03:47 -438.750802 3.293102 BFGS: 604 18:03:47 -438.900405 3.213158 BFGS: 605 18:03:48 -439.035342 3.209008 BFGS: 606 18:03:48 -439.165415 3.204391 BFGS: 607 18:03:48 -439.293964 3.197831 BFGS: 608 18:03:48 -439.422587 3.192207 BFGS: 609 18:03:48 -439.551072 3.356143 BFGS: 610 18:03:49 -439.679491 3.516528 BFGS: 611 18:03:49 -439.807360 3.630953 BFGS: 612 18:03:49 -439.934121 3.696301 BFGS: 613 18:03:49 -440.059136 3.712580 BFGS: 614 18:03:49 -440.182455 3.681607 BFGS: 615 18:03:50 -440.304218 3.606786 BFGS: 616 18:03:50 -440.424998 3.492561 BFGS: 617 18:03:50 -440.545495 3.344061 BFGS: 618 18:03:50 -440.667007 3.168085 BFGS: 619 18:03:50 -440.791305 3.107531 BFGS: 620 18:03:51 -440.919942 3.092997 BFGS: 621 18:03:51 -441.055637 3.082682 BFGS: 622 18:03:51 -441.199091 3.070568 BFGS: 623 18:03:51 -441.354142 3.070200 BFGS: 624 18:03:51 -441.519279 3.067761 BFGS: 625 18:03:52 -441.701153 3.091170 BFGS: 626 18:03:52 -441.893528 3.111182 BFGS: 627 18:03:52 -442.110672 3.187048 BFGS: 628 18:03:52 -442.341958 3.251608 BFGS: 629 18:03:53 -442.637895 3.472473 BFGS: 630 18:03:53 -442.864529 3.540437 BFGS: 631 18:03:53 -443.056026 3.636756 BFGS: 632 18:03:53 -443.245556 3.571935 BFGS: 633 18:03:54 -443.356731 3.517133 BFGS: 634 18:03:54 -443.400200 3.370795 BFGS: 635 18:03:54 -443.432006 3.276461 BFGS: 636 18:03:54 -443.471916 3.084459 BFGS: 637 18:03:55 -443.520605 2.869193 BFGS: 638 18:03:55 -443.572050 2.677594 BFGS: 639 18:03:55 -443.620708 2.581921 BFGS: 640 18:03:55 -443.662487 2.585064 BFGS: 641 18:03:55 -443.701991 2.666281 BFGS: 642 18:03:56 -443.751030 2.825465 BFGS: 643 18:03:56 -443.804745 3.019162 BFGS: 644 18:03:56 -443.855299 3.159908 BFGS: 645 18:03:56 -443.899924 3.179187 BFGS: 646 18:03:56 -443.944119 3.060993 BFGS: 647 18:03:57 -443.995047 2.806810 BFGS: 648 18:03:57 -444.052860 2.444086 BFGS: 649 18:03:57 -444.108621 2.093991 BFGS: 650 18:03:57 -444.161653 1.861413 BFGS: 651 18:03:58 -444.217140 1.744564 BFGS: 652 18:03:58 -444.271523 1.744516 BFGS: 653 18:03:58 -444.333426 1.778382 BFGS: 654 18:03:58 -444.412553 1.761401 BFGS: 655 18:03:58 -444.509156 1.670503 BFGS: 656 18:03:59 -444.608825 1.500851 BFGS: 657 18:03:59 -444.683747 1.303631 BFGS: 658 18:03:59 -444.730697 1.131851 BFGS: 659 18:03:59 -444.767231 0.989523 BFGS: 660 18:03:59 -444.805952 0.845483 BFGS: 661 18:04:00 -444.843484 0.706826 BFGS: 662 18:04:00 -444.871331 0.600828 BFGS: 663 18:04:00 -444.886867 0.536425 BFGS: 664 18:04:00 -444.895973 0.508863 BFGS: 665 18:04:00 -444.906487 0.437335 BFGS: 666 18:04:00 -444.920033 0.393991 BFGS: 667 18:04:01 -444.932049 0.314395 BFGS: 668 18:04:01 -444.938962 0.268302 BFGS: 669 18:04:01 -444.942467 0.200153 BFGS: 670 18:04:01 -444.944894 0.185849 BFGS: 671 18:04:02 -444.947161 0.166243 BFGS: 672 18:04:02 -444.949414 0.159908 BFGS: 673 18:04:02 -444.952198 0.191196 BFGS: 674 18:04:02 -444.955174 0.201062 BFGS: 675 18:04:02 -444.957863 0.189234 BFGS: 676 18:04:03 -444.959582 0.163773 BFGS: 677 18:04:03 -444.960665 0.139148 BFGS: 678 18:04:03 -444.961466 0.128088 BFGS: 679 18:04:03 -444.962071 0.130181 BFGS: 680 18:04:03 -444.962464 0.125926 BFGS: 681 18:04:04 -444.962723 0.120026 BFGS: 682 18:04:04 -444.962982 0.113321 BFGS: 683 18:04:04 -444.963307 0.116466 BFGS: 684 18:04:04 -444.963711 0.126703 BFGS: 685 18:04:04 -444.964121 0.132626 BFGS: 686 18:04:04 -444.964484 0.148022 BFGS: 687 18:04:05 -444.964839 0.166138 BFGS: 688 18:04:05 -444.965301 0.184120 BFGS: 689 18:04:05 -444.965964 0.203611 BFGS: 690 18:04:05 -444.966766 0.210295 BFGS: 691 18:04:06 -444.967487 0.199522 BFGS: 692 18:04:06 -444.968045 0.179414 BFGS: 693 18:04:06 -444.968430 0.165617 BFGS: 694 18:04:06 -444.968930 0.145167 BFGS: 695 18:04:07 -444.969310 0.117240 BFGS: 696 18:04:07 -444.969576 0.109608 BFGS: 697 18:04:07 -444.969723 0.121525 BFGS: 698 18:04:07 -444.969873 0.139103 BFGS: 699 18:04:07 -444.970132 0.157874 BFGS: 700 18:04:07 -444.970580 0.182268 BFGS: 701 18:04:07 -444.971113 0.192184 BFGS: 702 18:04:07 -444.972861 0.151068 BFGS: 703 18:04:07 -444.973286 0.120999 BFGS: 704 18:04:07 -444.973550 0.106733 BFGS: 705 18:04:08 -444.973702 0.107310 BFGS: 706 18:04:08 -444.973748 0.111427 BFGS: 707 18:04:08 -444.973773 0.115289 BFGS: 708 18:04:08 -444.973791 0.118547 BFGS: 709 18:04:08 -444.973801 0.119783 BFGS: 710 18:04:09 -444.973809 0.119823 BFGS: 711 18:04:09 -444.973813 0.119134 BFGS: 712 18:04:09 -444.973815 0.118205 BFGS: 713 18:04:09 -444.973816 0.117640 BFGS: 714 18:04:09 -444.973817 0.117210 BFGS: 715 18:04:10 -444.973817 0.117139 BFGS: 716 18:04:10 -444.973818 0.117177 BFGS: 717 18:04:10 -444.973818 0.117243 BFGS: 718 18:04:10 -444.973818 0.117377 BFGS: 719 18:04:10 -444.973818 0.117397 BFGS: 720 18:04:10 -444.973818 0.117423 BFGS: 721 18:04:10 -444.973818 0.117421 BFGS: 722 18:04:10 -444.973818 0.117405 BFGS: 723 18:04:11 -444.973818 0.117387 BFGS: 724 18:04:11 -444.973818 0.117348 BFGS: 725 18:04:11 -444.973818 0.117286 BFGS: 726 18:04:11 -444.973818 0.117172 BFGS: 727 18:04:11 -444.973818 0.116978 BFGS: 728 18:04:11 -444.973819 0.116643 BFGS: 729 18:04:11 -444.973821 0.116073 BFGS: 730 18:04:12 -444.973826 0.115106 BFGS: 731 18:04:12 -444.973838 0.113470 BFGS: 732 18:04:12 -444.973870 0.110702 BFGS: 733 18:04:12 -444.973951 0.106007 BFGS: 734 18:04:12 -444.974156 0.113198 BFGS: 735 18:04:12 -444.974667 0.125125 BFGS: 736 18:04:12 -444.975891 0.144411 BFGS: 737 18:04:13 -444.978545 0.182813 BFGS: 738 18:04:13 -444.983123 0.193899 BFGS: 739 18:04:13 -444.988148 0.141381 BFGS: 740 18:04:13 -444.990875 0.074800 BFGS: 741 18:04:13 -444.991469 0.030919 BFGS: 742 18:04:14 -444.991530 0.010831 BFGS: 743 18:04:14 -444.991539 0.003376 BFGS: 744 18:04:14 -444.991542 0.000854 BFGS: 745 18:04:14 -444.991542 0.000189 BFGS: 746 18:04:15 -444.991542 0.000076 BFGS: 747 18:04:15 -444.991542 0.000032 BFGS: 748 18:04:15 -444.991542 0.000006 BFGS: 749 18:04:15 -444.991542 0.000003 BFGS: 750 18:04:15 -444.991542 0.000001 BFGS: 751 18:04:16 -444.991542 0.000000 BFGS: 752 18:04:16 -444.991542 0.000000 BFGS: 753 18:04:16 -444.991542 0.000000 BFGS: 754 18:04:16 -444.991542 0.000000 BFGS: 755 18:04:17 -444.991542 0.000000 Minimization converged after 755 steps. Maximum force component: 1.3657441520211701e-08 eV/Angstrom Maximum stress component: 1.1338353721671523e-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 = [[2.06711470e-30 4.02529174e-30 7.37707170e-03] [0.00000000e+00 0.00000000e+00 7.63619160e-01] [0.00000000e+00 0.00000000e+00 6.66590994e-01] [8.65700915e-29 1.71745781e-28 9.08860986e-01] [1.29099836e-28 2.57618672e-28 5.69630629e-01] [1.30203738e-28 2.57618672e-28 4.69055342e-01] [3.49301570e-29 6.86983124e-29 3.31745797e-01] [0.00000000e+00 0.00000000e+00 1.66611960e-01] [3.33333333e-01 6.66666667e-01 9.80696813e-01] [3.33333333e-01 6.66666667e-01 8.26686627e-01] [3.33333333e-01 6.66666667e-01 7.88102523e-02] [3.33333333e-01 6.66666667e-01 6.54533390e-01] [3.33333333e-01 6.66666667e-01 2.60521902e-01] [3.33333333e-01 6.66666667e-01 5.53443105e-01] [3.33333333e-01 6.66666667e-01 3.57538490e-01] [3.33333333e-01 6.66666667e-01 4.56495096e-01] [6.66666667e-01 3.33333333e-01 7.44788550e-01] [6.66666667e-01 3.33333333e-01 3.45263255e-01] [6.66666667e-01 3.33333333e-01 4.82125347e-01] [6.66666667e-01 3.33333333e-01 2.44045619e-01] [6.66666667e-01 3.33333333e-01 6.40974471e-01] [6.66666667e-01 3.33333333e-01 9.94238234e-01] [6.66666667e-01 3.33333333e-01 1.45429921e-01] [6.66666667e-01 3.33333333e-01 8.43697487e-01] [6.07501243e-29 1.20222047e-28 5.20815399e-01] [9.77661227e-29 1.97507648e-28 3.81707395e-01] [9.96543754e-29 1.97507648e-28 2.78084811e-01] [1.36002223e-28 2.74793250e-28 6.19046180e-01] [0.00000000e+00 0.00000000e+00 1.16635231e-01] [2.36031582e-31 0.00000000e+00 9.59336944e-01] [5.89490217e-29 1.20222047e-28 7.15537342e-01] [0.00000000e+00 0.00000000e+00 8.60095855e-01] [3.33333333e-01 6.66666667e-01 4.07002250e-01] [3.33333333e-01 6.66666667e-01 9.27968189e-01] [3.33333333e-01 6.66666667e-01 7.76940407e-01] [3.33333333e-01 6.66666667e-01 6.04113896e-01] [3.33333333e-01 6.66666667e-01 5.04178145e-01] [3.33333333e-01 6.66666667e-01 3.09948625e-01] [3.33333333e-01 6.66666667e-01 2.11615104e-01] [3.33333333e-01 6.66666667e-01 2.97465369e-02] [6.66666667e-01 3.33333333e-01 2.94835849e-01] [6.66666667e-01 3.33333333e-01 4.32206135e-01] [6.66666667e-01 3.33333333e-01 9.58792814e-02] [6.66666667e-01 3.33333333e-01 5.87225515e-01] [6.66666667e-01 3.33333333e-01 1.93653878e-01] [6.66666667e-01 3.33333333e-01 6.90943177e-01] [6.66666667e-01 3.33333333e-01 7.95397887e-01] [6.66666667e-01 3.33333333e-01 9.43383872e-01]] cellpar = Cell([[3.3944053127635776, 5.794105771026187e-17, -1.077840050216501e-16], [-1.6972026563817888, 2.9396412315941203, -2.0657238066974303e-14], [-2.5970195458474202e-15, -4.649779597487984e-13, 43.36969261908949]]) forces = [[-1.82231296e-25 -3.26426636e-23 3.04465613e-09] [-2.43293899e-25 -4.35600497e-23 4.06295810e-09] [ 4.45267482e-26 7.96197121e-24 -7.42633574e-10] [ 8.17820935e-25 1.46425047e-22 -1.36574415e-08] [-1.01926929e-26 -1.84037006e-24 1.71646830e-10] [ 3.66197547e-25 6.55856321e-23 -6.11733170e-09] [-3.87787015e-25 -6.94305191e-23 6.47596345e-09] [ 1.04506014e-25 1.87059231e-23 -1.74475196e-09] [ 1.84325013e-25 3.30020883e-23 -3.07818983e-09] [-1.04553471e-25 -1.87195587e-23 1.74602148e-09] [-5.56714629e-25 -9.96758122e-23 9.29701988e-09] [ 5.37778182e-25 9.62442664e-23 -8.97696922e-09] [-5.33067189e-25 -9.54367916e-23 8.90163551e-09] [ 3.18732344e-25 5.70693262e-23 -5.32300313e-09] [ 2.07617451e-25 3.71724345e-23 -3.46716876e-09] [-5.53814531e-27 -9.81337954e-25 9.15319200e-11] [ 4.29364174e-25 7.68733365e-23 -7.17017421e-09] [-1.80903312e-25 -3.23689026e-23 3.01914019e-09] [-2.99662545e-25 -5.36524567e-23 5.00430290e-09] [-4.63711221e-25 -8.30242106e-23 7.74388208e-09] [ 9.64027947e-26 1.72602377e-23 -1.60990686e-09] [ 1.02271939e-25 1.83110665e-23 -1.70792037e-09] [-1.21826777e-26 -2.17736203e-24 2.03090475e-10] [-3.98666558e-25 -7.13835628e-23 6.65812656e-09] [-4.88060647e-25 -8.73838028e-23 8.15051249e-09] [-7.77488012e-26 -1.39165122e-23 1.29803126e-09] [ 5.46093158e-25 9.77715560e-23 -9.11940500e-09] [ 2.49917901e-25 4.47460305e-23 -4.17357758e-09] [-1.72833195e-25 -3.09471291e-23 2.88651733e-09] [ 2.60164542e-25 4.65806190e-23 -4.34469438e-09] [-6.86622097e-26 -1.22941248e-23 1.14670441e-09] [-6.66071848e-25 -1.19259947e-22 1.11236803e-08] [ 8.42411581e-26 1.50847129e-23 -1.40698889e-09] [-9.60174533e-26 -1.71912451e-23 1.60347173e-09] [ 3.15235347e-25 5.64406566e-23 -5.26436550e-09] [-2.96033550e-25 -5.30027109e-23 4.94369944e-09] [ 7.23841635e-26 1.29701491e-23 -1.20975462e-09] [ 5.25408144e-26 9.41733799e-24 -8.78374770e-10] [ 2.41893842e-25 4.33119488e-23 -4.03981593e-09] [ 2.93709546e-26 5.25866145e-24 -4.90488906e-10] [ 3.02829114e-25 5.42197280e-23 -5.05721376e-09] [ 6.22060806e-26 1.11385171e-23 -1.03891820e-09] [ 2.99643192e-25 5.36489917e-23 -5.00397971e-09] [-3.03757692e-25 -5.43856637e-23 5.07269101e-09] [ 7.44135609e-27 1.33232211e-24 -1.24269117e-10] [-2.58924199e-25 -4.63585443e-23 4.32398090e-09] [ 2.09896834e-26 3.75933265e-24 -3.50642645e-10] [ 5.21716515e-26 9.34096476e-24 -8.71255856e-10]] stress = [-1.13383537e-10 -1.13383537e-10 -5.06078872e-11 -1.61274927e-24 6.18873708e-26 3.54793611e-26] energy per atom = -9.27065712229109 =============================================== 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 [5] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 5 Parameter sets [4] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 4