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 15:58:04 -139.416394 3.2361 BFGS: 1 15:58:04 -139.859044 3.2251 BFGS: 2 15:58:04 -140.336218 3.2128 BFGS: 3 15:58:05 -140.811652 3.2001 BFGS: 4 15:58:05 -141.285243 3.1870 BFGS: 5 15:58:05 -141.756886 3.1733 BFGS: 6 15:58:05 -142.226479 3.1592 BFGS: 7 15:58:05 -142.693920 3.1444 BFGS: 8 15:58:05 -143.159108 3.1291 BFGS: 9 15:58:05 -143.621942 3.1132 BFGS: 10 15:58:05 -144.082317 3.0966 BFGS: 11 15:58:05 -144.540132 3.0794 BFGS: 12 15:58:05 -144.995280 3.0615 BFGS: 13 15:58:05 -145.447655 3.0428 BFGS: 14 15:58:05 -145.897150 3.0235 BFGS: 15 15:58:05 -146.344630 3.0121 BFGS: 16 15:58:05 -146.792219 3.0022 BFGS: 17 15:58:05 -147.236232 2.9808 BFGS: 18 15:58:05 -147.676937 2.9590 BFGS: 19 15:58:05 -148.114344 2.9385 BFGS: 20 15:58:05 -148.548078 2.9149 BFGS: 21 15:58:05 -148.978110 2.8904 BFGS: 22 15:58:05 -149.404326 2.8650 BFGS: 23 15:58:05 -149.826607 2.8387 BFGS: 24 15:58:05 -150.244825 2.8115 BFGS: 25 15:58:05 -150.658849 2.7833 BFGS: 26 15:58:05 -151.068545 2.7543 BFGS: 27 15:58:05 -151.473774 2.7243 BFGS: 28 15:58:06 -151.874393 2.6933 BFGS: 29 15:58:06 -152.270259 2.6614 BFGS: 30 15:58:06 -152.661224 2.6285 BFGS: 31 15:58:06 -153.047137 2.5945 BFGS: 32 15:58:06 -153.427843 2.5596 BFGS: 33 15:58:06 -153.803187 2.5235 BFGS: 34 15:58:06 -154.173008 2.4864 BFGS: 35 15:58:06 -154.537142 2.4482 BFGS: 36 15:58:06 -154.895424 2.4089 BFGS: 37 15:58:06 -155.247701 2.3687 BFGS: 38 15:58:06 -155.593800 2.3272 BFGS: 39 15:58:06 -155.933527 2.2844 BFGS: 40 15:58:06 -156.266702 2.2403 BFGS: 41 15:58:06 -156.593144 2.1951 BFGS: 42 15:58:06 -156.912665 2.1486 BFGS: 43 15:58:06 -157.225075 2.1008 BFGS: 44 15:58:06 -157.530181 2.0517 BFGS: 45 15:58:06 -157.827785 2.0012 BFGS: 46 15:58:06 -158.117686 1.9495 BFGS: 47 15:58:06 -158.399679 1.8963 BFGS: 48 15:58:06 -158.673556 1.8417 BFGS: 49 15:58:06 -158.939117 1.7862 BFGS: 50 15:58:06 -159.196260 1.7298 BFGS: 51 15:58:06 -159.444760 1.6711 BFGS: 52 15:58:07 -159.684257 1.6107 BFGS: 53 15:58:07 -159.914536 1.5488 BFGS: 54 15:58:07 -160.135369 1.4852 BFGS: 55 15:58:07 -160.346522 1.4201 BFGS: 56 15:58:07 -160.547758 1.3534 BFGS: 57 15:58:07 -160.738833 1.2850 BFGS: 58 15:58:07 -160.919503 1.2149 BFGS: 59 15:58:07 -161.089518 1.1432 BFGS: 60 15:58:07 -161.248625 1.0697 BFGS: 61 15:58:07 -161.396570 0.9945 BFGS: 62 15:58:07 -161.533095 0.9176 BFGS: 63 15:58:07 -161.657939 0.8388 BFGS: 64 15:58:07 -161.770866 0.7586 BFGS: 65 15:58:07 -161.871666 0.6763 BFGS: 66 15:58:07 -161.960004 0.5922 BFGS: 67 15:58:07 -162.035614 0.5061 BFGS: 68 15:58:07 -162.098240 0.4183 BFGS: 69 15:58:07 -162.147636 0.3287 BFGS: 70 15:58:07 -162.183575 0.2374 BFGS: 71 15:58:07 -162.205864 0.1446 BFGS: 72 15:58:07 -162.214415 0.0509 BFGS: 73 15:58:07 -162.214562 0.0394 BFGS: 74 15:58:07 -162.214614 0.0377 BFGS: 75 15:58:07 -162.215229 0.0439 BFGS: 76 15:58:08 -162.216626 0.0763 BFGS: 77 15:58:08 -162.218619 0.1093 BFGS: 78 15:58:08 -162.220702 0.1420 BFGS: 79 15:58:08 -162.223058 0.1743 BFGS: 80 15:58:08 -162.225920 0.2061 BFGS: 81 15:58:08 -162.229625 0.2368 BFGS: 82 15:58:08 -162.234395 0.2663 BFGS: 83 15:58:08 -162.240491 0.2948 BFGS: 84 15:58:08 -162.248148 0.3221 BFGS: 85 15:58:08 -162.257554 0.3483 BFGS: 86 15:58:08 -162.268865 0.3735 BFGS: 87 15:58:08 -162.282234 0.3977 BFGS: 88 15:58:08 -162.297810 0.4211 BFGS: 89 15:58:08 -162.315722 0.4435 BFGS: 90 15:58:08 -162.336099 0.4652 BFGS: 91 15:58:08 -162.359052 0.4860 BFGS: 92 15:58:08 -162.384683 0.5060 BFGS: 93 15:58:08 -162.413092 0.5252 BFGS: 94 15:58:08 -162.444363 0.5437 BFGS: 95 15:58:08 -162.478584 0.5615 BFGS: 96 15:58:08 -162.515848 0.5780 BFGS: 97 15:58:08 -162.556244 0.5941 BFGS: 98 15:58:09 -162.599835 0.6098 BFGS: 99 15:58:09 -162.646712 0.6247 BFGS: 100 15:58:09 -162.696967 0.6390 BFGS: 101 15:58:09 -162.750702 0.6526 BFGS: 102 15:58:09 -162.808034 0.6655 BFGS: 103 15:58:09 -162.869099 0.6778 BFGS: 104 15:58:09 -162.934089 0.6891 BFGS: 105 15:58:09 -163.003157 0.7238 BFGS: 106 15:58:09 -163.076530 0.7695 BFGS: 107 15:58:09 -163.154501 0.8167 BFGS: 108 15:58:09 -163.237447 0.8653 BFGS: 109 15:58:09 -163.325870 0.9156 BFGS: 110 15:58:09 -163.420432 0.9678 BFGS: 111 15:58:09 -163.522073 1.0226 BFGS: 112 15:58:09 -163.632154 1.0796 BFGS: 113 15:58:09 -163.752632 1.1403 BFGS: 114 15:58:09 -163.886517 1.2042 BFGS: 115 15:58:09 -164.038738 1.2725 BFGS: 116 15:58:09 -164.217983 1.3470 BFGS: 117 15:58:10 -164.440499 1.6697 BFGS: 118 15:58:10 -164.739546 2.2196 BFGS: 119 15:58:10 -165.142997 2.9625 BFGS: 120 15:58:10 -165.582449 3.7310 BFGS: 121 15:58:10 -166.062361 4.4774 BFGS: 122 15:58:10 -166.584285 5.1633 BFGS: 123 15:58:10 -167.144606 5.7615 BFGS: 124 15:58:10 -167.736086 6.2566 BFGS: 125 15:58:10 -168.350263 6.6477 BFGS: 126 15:58:10 -168.978768 6.9426 BFGS: 127 15:58:10 -169.613899 7.1522 BFGS: 128 15:58:10 -170.248520 7.2869 BFGS: 129 15:58:10 -170.875148 7.3508 BFGS: 130 15:58:10 -171.481212 7.3502 BFGS: 131 15:58:10 -172.066686 7.2820 BFGS: 132 15:58:10 -172.631020 7.1438 BFGS: 133 15:58:10 -173.173284 6.9363 BFGS: 134 15:58:10 -173.692690 6.6627 BFGS: 135 15:58:11 -174.189143 6.3373 BFGS: 136 15:58:11 -174.661637 5.9498 BFGS: 137 15:58:11 -175.111050 5.5166 BFGS: 138 15:58:11 -175.538360 5.0469 BFGS: 139 15:58:11 -175.945270 4.5663 BFGS: 140 15:58:11 -176.333568 4.0563 BFGS: 141 15:58:11 -176.706984 3.5365 BFGS: 142 15:58:11 -177.069314 3.0172 BFGS: 143 15:58:11 -177.381732 2.5697 BFGS: 144 15:58:11 -177.653012 2.1926 BFGS: 145 15:58:11 -177.896811 1.8705 BFGS: 146 15:58:11 -178.122735 1.8288 BFGS: 147 15:58:11 -178.337752 1.8552 BFGS: 148 15:58:11 -178.546850 1.8813 BFGS: 149 15:58:11 -178.753713 1.9089 BFGS: 150 15:58:11 -178.960716 1.9380 BFGS: 151 15:58:11 -179.176787 1.9683 BFGS: 152 15:58:11 -179.516725 2.0491 BFGS: 153 15:58:11 -179.963277 2.5993 BFGS: 154 15:58:11 -180.479399 3.3449 BFGS: 155 15:58:11 -181.053056 4.1174 BFGS: 156 15:58:12 -181.674997 4.8555 BFGS: 157 15:58:12 -182.339276 5.5227 BFGS: 158 15:58:12 -183.040313 6.0859 BFGS: 159 15:58:12 -183.771743 6.5260 BFGS: 160 15:58:12 -184.528121 6.8271 BFGS: 161 15:58:12 -185.305679 6.9752 BFGS: 162 15:58:12 -186.104939 6.9521 BFGS: 163 15:58:12 -186.936419 6.7350 BFGS: 164 15:58:12 -187.715742 6.2356 BFGS: 165 15:58:12 -188.454527 5.3716 BFGS: 166 15:58:13 -189.215005 4.2338 BFGS: 167 15:58:13 -189.729297 4.0341 BFGS: 168 15:58:13 -190.138510 3.8826 BFGS: 169 15:58:13 -190.494639 3.7686 BFGS: 170 15:58:13 -190.820439 3.8338 BFGS: 171 15:58:13 -191.123568 3.9303 BFGS: 172 15:58:13 -191.413199 4.0217 BFGS: 173 15:58:13 -191.692191 4.1077 BFGS: 174 15:58:13 -191.963324 4.1886 BFGS: 175 15:58:13 -192.229091 4.2651 BFGS: 176 15:58:13 -192.492650 4.3387 BFGS: 177 15:58:13 -192.754373 4.4099 BFGS: 178 15:58:14 -193.016671 4.4798 BFGS: 179 15:58:14 -193.283713 4.5502 BFGS: 180 15:58:14 -193.560961 4.6233 BFGS: 181 15:58:14 -193.853417 4.7011 BFGS: 182 15:58:14 -194.169574 4.7866 BFGS: 183 15:58:14 -194.522009 4.8845 BFGS: 184 15:58:14 -194.932310 5.0028 BFGS: 185 15:58:14 -195.438749 5.1561 BFGS: 186 15:58:14 -196.109521 5.3703 BFGS: 187 15:58:14 -197.059387 5.6788 BFGS: 188 15:58:14 -198.245981 6.0368 BFGS: 189 15:58:14 -199.346674 6.3198 BFGS: 190 15:58:15 -200.369885 6.5308 BFGS: 191 15:58:15 -201.321354 6.6733 BFGS: 192 15:58:15 -202.202145 6.7471 BFGS: 193 15:58:15 -203.009188 6.7575 BFGS: 194 15:58:15 -203.804441 6.7005 BFGS: 195 15:58:15 -204.664298 6.5614 BFGS: 196 15:58:15 -205.604146 6.3403 BFGS: 197 15:58:15 -206.608130 6.0396 BFGS: 198 15:58:15 -207.666911 6.2130 BFGS: 199 15:58:15 -208.782530 6.4674 BFGS: 200 15:58:15 -209.956841 6.6957 BFGS: 201 15:58:15 -211.167519 6.8749 BFGS: 202 15:58:15 -212.301308 6.9796 BFGS: 203 15:58:16 -213.381942 7.0136 BFGS: 204 15:58:16 -214.431759 6.9780 BFGS: 205 15:58:16 -215.472984 6.8720 BFGS: 206 15:58:16 -216.528901 6.6952 BFGS: 207 15:58:16 -217.621246 6.4470 BFGS: 208 15:58:16 -218.764762 6.1276 BFGS: 209 15:58:16 -219.960442 5.7371 BFGS: 210 15:58:16 -221.196356 5.2780 BFGS: 211 15:58:16 -222.459896 4.7718 BFGS: 212 15:58:16 -223.607667 5.0051 BFGS: 213 15:58:16 -224.643697 5.2924 BFGS: 214 15:58:16 -225.596995 5.5186 BFGS: 215 15:58:16 -226.489081 5.7024 BFGS: 216 15:58:17 -227.337960 5.8551 BFGS: 217 15:58:17 -228.154622 5.9832 BFGS: 218 15:58:17 -228.949791 6.0917 BFGS: 219 15:58:17 -229.725003 6.1829 BFGS: 220 15:58:17 -230.493406 6.3672 BFGS: 221 15:58:17 -231.252716 6.6441 BFGS: 222 15:58:17 -232.006630 6.8876 BFGS: 223 15:58:17 -232.754656 7.0944 BFGS: 224 15:58:17 -233.501102 7.2639 BFGS: 225 15:58:17 -234.246360 7.3973 BFGS: 226 15:58:17 -234.992859 7.4925 BFGS: 227 15:58:17 -235.742791 7.5471 BFGS: 228 15:58:18 -236.497691 7.5635 BFGS: 229 15:58:18 -237.259249 7.5418 BFGS: 230 15:58:18 -238.029746 7.4819 BFGS: 231 15:58:18 -238.811105 7.3829 BFGS: 232 15:58:18 -239.605629 7.2436 BFGS: 233 15:58:18 -240.415888 7.0616 BFGS: 234 15:58:18 -241.244016 6.8339 BFGS: 235 15:58:18 -242.092549 6.6321 BFGS: 236 15:58:18 -242.964044 6.9396 BFGS: 237 15:58:18 -243.856176 7.2509 BFGS: 238 15:58:18 -244.768289 7.5999 BFGS: 239 15:58:18 -245.694563 7.9298 BFGS: 240 15:58:18 -246.619492 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6.1098 BFGS: 549 15:58:41 -462.191583 6.0646 BFGS: 550 15:58:41 -462.485833 6.1382 BFGS: 551 15:58:41 -462.802941 6.1716 BFGS: 552 15:58:41 -463.144314 6.1504 BFGS: 553 15:58:41 -463.510535 6.0526 BFGS: 554 15:58:41 -463.804048 5.9116 BFGS: 555 15:58:41 -464.048230 5.7527 BFGS: 556 15:58:41 -464.262318 5.6657 BFGS: 557 15:58:41 -464.459863 5.6732 BFGS: 558 15:58:41 -464.649495 5.6658 BFGS: 559 15:58:42 -464.836437 5.6444 BFGS: 560 15:58:42 -465.024018 5.6104 BFGS: 561 15:58:42 -465.213956 5.5620 BFGS: 562 15:58:42 -465.408983 5.5041 BFGS: 563 15:58:42 -465.609622 5.4199 BFGS: 564 15:58:42 -465.821799 5.3380 BFGS: 565 15:58:42 -466.039842 5.1958 BFGS: 566 15:58:42 -466.281122 5.1007 BFGS: 567 15:58:42 -466.523354 4.8793 BFGS: 568 15:58:42 -466.815012 4.9354 BFGS: 569 15:58:42 -467.133804 5.1652 BFGS: 570 15:58:42 -467.439387 5.4579 BFGS: 571 15:58:42 -467.708815 5.7393 BFGS: 572 15:58:42 -467.973994 5.9442 BFGS: 573 15:58:42 -468.206629 6.0296 BFGS: 574 15:58:42 -468.448269 6.0273 BFGS: 575 15:58:42 -468.711407 5.9507 BFGS: 576 15:58:42 -469.005779 5.8056 BFGS: 577 15:58:42 -469.333197 5.5958 BFGS: 578 15:58:42 -469.702636 5.3156 BFGS: 579 15:58:43 -470.121381 4.9445 BFGS: 580 15:58:43 -470.551997 4.5049 BFGS: 581 15:58:43 -470.934060 4.0676 BFGS: 582 15:58:43 -471.279349 3.6477 BFGS: 583 15:58:43 -471.591268 3.3728 BFGS: 584 15:58:43 -471.859252 3.1897 BFGS: 585 15:58:43 -472.097042 3.4121 BFGS: 586 15:58:43 -472.305214 3.4062 BFGS: 587 15:58:43 -472.494674 3.1446 BFGS: 588 15:58:43 -472.660884 3.1976 BFGS: 589 15:58:43 -472.824759 3.2164 BFGS: 590 15:58:43 -472.980047 3.1889 BFGS: 591 15:58:43 -473.129993 3.0572 BFGS: 592 15:58:43 -473.257164 2.9260 BFGS: 593 15:58:43 -473.377792 2.7635 BFGS: 594 15:58:43 -473.498444 2.5204 BFGS: 595 15:58:43 -473.601306 2.2819 BFGS: 596 15:58:43 -473.702965 2.0421 BFGS: 597 15:58:43 -473.785244 1.8463 BFGS: 598 15:58:44 -473.842801 1.7028 BFGS: 599 15:58:44 -473.886525 1.5845 BFGS: 600 15:58:44 -473.930089 1.4451 BFGS: 601 15:58:44 -473.976235 1.2749 BFGS: 602 15:58:44 -474.018916 1.1448 BFGS: 603 15:58:44 -474.058871 1.0489 BFGS: 604 15:58:44 -474.100760 1.1679 BFGS: 605 15:58:44 -474.143813 1.2143 BFGS: 606 15:58:44 -474.181179 0.9977 BFGS: 607 15:58:44 -474.207832 0.8892 BFGS: 608 15:58:44 -474.225387 0.9204 BFGS: 609 15:58:44 -474.238851 0.9257 BFGS: 610 15:58:44 -474.252018 0.8873 BFGS: 611 15:58:44 -474.265750 0.8375 BFGS: 612 15:58:44 -474.279646 0.8495 BFGS: 613 15:58:44 -474.291503 0.8794 BFGS: 614 15:58:44 -474.300320 0.9078 BFGS: 615 15:58:44 -474.307025 0.9186 BFGS: 616 15:58:44 -474.312430 0.9084 BFGS: 617 15:58:44 -474.316758 0.8808 BFGS: 618 15:58:45 -474.320389 0.8454 BFGS: 619 15:58:45 -474.323556 0.8087 BFGS: 620 15:58:45 -474.326614 0.7737 BFGS: 621 15:58:45 -474.329844 0.7393 BFGS: 622 15:58:45 -474.333335 0.7057 BFGS: 623 15:58:45 -474.337318 0.6682 BFGS: 624 15:58:45 -474.342031 0.6205 BFGS: 625 15:58:45 -474.347334 0.5992 BFGS: 626 15:58:45 -474.352359 0.5646 BFGS: 627 15:58:45 -474.356304 0.4913 BFGS: 628 15:58:45 -474.359302 0.4096 BFGS: 629 15:58:45 -474.362025 0.3483 BFGS: 630 15:58:45 -474.364688 0.3374 BFGS: 631 15:58:45 -474.367094 0.3363 BFGS: 632 15:58:45 -474.369011 0.3230 BFGS: 633 15:58:45 -474.370484 0.2985 BFGS: 634 15:58:45 -474.371709 0.2632 BFGS: 635 15:58:45 -474.372911 0.2576 BFGS: 636 15:58:46 -474.374230 0.2596 BFGS: 637 15:58:46 -474.375647 0.2601 BFGS: 638 15:58:46 -474.376986 0.2583 BFGS: 639 15:58:46 -474.378083 0.2532 BFGS: 640 15:58:46 -474.378912 0.2440 BFGS: 641 15:58:46 -474.379558 0.2297 BFGS: 642 15:58:46 -474.380084 0.2217 BFGS: 643 15:58:46 -474.380588 0.2236 BFGS: 644 15:58:46 -474.381158 0.2305 BFGS: 645 15:58:46 -474.381842 0.2433 BFGS: 646 15:58:46 -474.382533 0.2596 BFGS: 647 15:58:46 -474.383088 0.2712 BFGS: 648 15:58:46 -474.383534 0.2739 BFGS: 649 15:58:46 -474.384031 0.2665 BFGS: 650 15:58:46 -474.384690 0.2456 BFGS: 651 15:58:46 -474.385425 0.2120 BFGS: 652 15:58:46 -474.386049 0.1838 BFGS: 653 15:58:46 -474.386552 0.1719 BFGS: 654 15:58:47 -474.387103 0.1998 BFGS: 655 15:58:47 -474.387827 0.2133 BFGS: 656 15:58:47 -474.388824 0.2017 BFGS: 657 15:58:47 -474.389832 0.1641 BFGS: 658 15:58:47 -474.390728 0.1218 BFGS: 659 15:58:47 -474.391424 0.1281 BFGS: 660 15:58:47 -474.391954 0.1154 BFGS: 661 15:58:47 -474.392330 0.1096 BFGS: 662 15:58:47 -474.392628 0.1269 BFGS: 663 15:58:47 -474.392949 0.1355 BFGS: 664 15:58:47 -474.393361 0.1271 BFGS: 665 15:58:47 -474.393844 0.1118 BFGS: 666 15:58:47 -474.394268 0.1047 BFGS: 667 15:58:47 -474.394531 0.0799 BFGS: 668 15:58:47 -474.394666 0.0536 BFGS: 669 15:58:47 -474.394740 0.0503 BFGS: 670 15:58:47 -474.394799 0.0467 BFGS: 671 15:58:47 -474.394865 0.0437 BFGS: 672 15:58:47 -474.394960 0.0356 BFGS: 673 15:58:47 -474.395050 0.0301 BFGS: 674 15:58:47 -474.395116 0.0250 BFGS: 675 15:58:48 -474.395151 0.0219 BFGS: 676 15:58:48 -474.395177 0.0197 BFGS: 677 15:58:48 -474.395201 0.0172 BFGS: 678 15:58:48 -474.395222 0.0170 BFGS: 679 15:58:48 -474.395235 0.0150 BFGS: 680 15:58:48 -474.395243 0.0126 BFGS: 681 15:58:48 -474.395248 0.0128 BFGS: 682 15:58:48 -474.395251 0.0133 BFGS: 683 15:58:48 -474.395252 0.0136 BFGS: 684 15:58:48 -474.395253 0.0135 BFGS: 685 15:58:48 -474.395254 0.0131 BFGS: 686 15:58:48 -474.395255 0.0123 BFGS: 687 15:58:48 -474.395256 0.0112 BFGS: 688 15:58:48 -474.395256 0.0105 BFGS: 689 15:58:48 -474.395257 0.0111 BFGS: 690 15:58:48 -474.395257 0.0111 BFGS: 691 15:58:48 -474.395258 0.0107 BFGS: 692 15:58:48 -474.395258 0.0101 BFGS: 693 15:58:49 -474.395259 0.0096 BFGS: 694 15:58:49 -474.395260 0.0092 BFGS: 695 15:58:49 -474.395261 0.0092 BFGS: 696 15:58:49 -474.395263 0.0088 BFGS: 697 15:58:49 -474.395265 0.0086 BFGS: 698 15:58:49 -474.395266 0.0084 BFGS: 699 15:58:49 -474.395267 0.0081 BFGS: 700 15:58:49 -474.395267 0.0084 BFGS: 701 15:58:49 -474.395267 0.0084 BFGS: 702 15:58:49 -474.395268 0.0084 BFGS: 703 15:58:49 -474.395268 0.0084 BFGS: 704 15:58:49 -474.395270 0.0083 BFGS: 705 15:58:49 -474.395272 0.0092 BFGS: 706 15:58:49 -474.395277 0.0114 BFGS: 707 15:58:49 -474.395283 0.0104 BFGS: 708 15:58:49 -474.395288 0.0083 BFGS: 709 15:58:49 -474.395290 0.0072 BFGS: 710 15:58:50 -474.395291 0.0073 BFGS: 711 15:58:50 -474.395293 0.0079 BFGS: 712 15:58:50 -474.395294 0.0082 BFGS: 713 15:58:50 -474.395297 0.0078 BFGS: 714 15:58:50 -474.395301 0.0097 BFGS: 715 15:58:50 -474.395307 0.0121 BFGS: 716 15:58:50 -474.395320 0.0147 BFGS: 717 15:58:50 -474.395344 0.0190 BFGS: 718 15:58:50 -474.395379 0.0215 BFGS: 719 15:58:50 -474.395414 0.0151 BFGS: 720 15:58:50 -474.395428 0.0046 BFGS: 721 15:58:50 -474.395430 0.0026 BFGS: 722 15:58:50 -474.395431 0.0016 BFGS: 723 15:58:50 -474.395431 0.0015 BFGS: 724 15:58:50 -474.395431 0.0012 BFGS: 725 15:58:50 -474.395431 0.0010 BFGS: 726 15:58:50 -474.395431 0.0009 BFGS: 727 15:58:50 -474.395431 0.0008 BFGS: 728 15:58:50 -474.395431 0.0008 BFGS: 729 15:58:50 -474.395431 0.0009 BFGS: 730 15:58:51 -474.395431 0.0009 BFGS: 731 15:58:51 -474.395431 0.0009 BFGS: 732 15:58:51 -474.395431 0.0009 BFGS: 733 15:58:51 -474.395431 0.0009 BFGS: 734 15:58:51 -474.395431 0.0009 BFGS: 735 15:58:51 -474.395431 0.0009 BFGS: 736 15:58:51 -474.395431 0.0009 BFGS: 737 15:58:51 -474.395431 0.0009 BFGS: 738 15:58:51 -474.395431 0.0009 BFGS: 739 15:58:51 -474.395431 0.0009 BFGS: 740 15:58:51 -474.395431 0.0010 BFGS: 741 15:58:51 -474.395431 0.0011 BFGS: 742 15:58:51 -474.395431 0.0012 BFGS: 743 15:58:51 -474.395431 0.0013 BFGS: 744 15:58:51 -474.395431 0.0013 BFGS: 745 15:58:51 -474.395431 0.0010 BFGS: 746 15:58:51 -474.395431 0.0005 BFGS: 747 15:58:51 -474.395431 0.0001 BFGS: 748 15:58:51 -474.395431 0.0000 BFGS: 749 15:58:51 -474.395431 0.0000 BFGS: 750 15:58:52 -474.395431 0.0000 BFGS: 751 15:58:52 -474.395431 0.0000 BFGS: 752 15:58:52 -474.395431 0.0000 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 15:58:56 -139.424098 3.2175 BFGS: 1 15:58:56 -139.865355 3.2069 BFGS: 2 15:58:56 -140.343712 3.1950 BFGS: 3 15:58:56 -140.820264 3.1825 BFGS: 4 15:58:56 -141.294918 3.1694 BFGS: 5 15:58:56 -141.767582 3.1558 BFGS: 6 15:58:56 -142.238162 3.1415 BFGS: 7 15:58:56 -142.706562 3.1267 BFGS: 8 15:58:57 -143.172685 3.1112 BFGS: 9 15:58:57 -143.636432 3.0950 BFGS: 10 15:58:57 -144.097703 3.0782 BFGS: 11 15:58:57 -144.556395 3.0607 BFGS: 12 15:58:57 -145.012402 3.0425 BFGS: 13 15:58:57 -145.465619 3.0236 BFGS: 14 15:58:57 -145.915937 3.0040 BFGS: 15 15:58:57 -146.364772 3.0031 BFGS: 16 15:58:57 -146.813086 2.9865 BFGS: 17 15:58:57 -147.257940 2.9647 BFGS: 18 15:58:57 -147.699477 2.9429 BFGS: 19 15:58:57 -148.137570 2.9199 BFGS: 20 15:58:57 -148.572070 2.8958 BFGS: 21 15:58:57 -149.002865 2.8708 BFGS: 22 15:58:57 -149.429831 2.8449 BFGS: 23 15:58:57 -149.852839 2.8182 BFGS: 24 15:58:57 -150.271757 2.7905 BFGS: 25 15:58:57 -150.686449 2.7619 BFGS: 26 15:58:57 -151.096777 2.7324 BFGS: 27 15:58:57 -151.502599 2.7020 BFGS: 28 15:58:57 -151.903771 2.6705 BFGS: 29 15:58:57 -152.300145 2.6381 BFGS: 30 15:58:57 -152.691571 2.6046 BFGS: 31 15:58:57 -153.077895 2.5701 BFGS: 32 15:58:57 -153.458960 2.5346 BFGS: 33 15:58:57 -153.834605 2.4980 BFGS: 34 15:58:57 -154.204668 2.4602 BFGS: 35 15:58:57 -154.568981 2.4214 BFGS: 36 15:58:58 -154.927375 2.3814 BFGS: 37 15:58:58 -155.279688 2.3403 BFGS: 38 15:58:58 -155.625730 2.2980 BFGS: 39 15:58:58 -155.965321 2.2544 BFGS: 40 15:58:58 -156.298278 2.2096 BFGS: 41 15:58:58 -156.624411 2.1635 BFGS: 42 15:58:58 -156.943530 2.1161 BFGS: 43 15:58:58 -157.255439 2.0674 BFGS: 44 15:58:58 -157.559938 2.0174 BFGS: 45 15:58:58 -157.856823 1.9660 BFGS: 46 15:58:58 -158.145887 1.9131 BFGS: 47 15:58:58 -158.426919 1.8589 BFGS: 48 15:58:58 -158.699702 1.8032 BFGS: 49 15:58:58 -158.964030 1.7465 BFGS: 50 15:58:58 -159.219736 1.6879 BFGS: 51 15:58:58 -159.466516 1.6277 BFGS: 52 15:58:58 -159.704140 1.5659 BFGS: 53 15:58:58 -159.932371 1.5025 BFGS: 54 15:58:58 -160.150966 1.4374 BFGS: 55 15:58:58 -160.359680 1.3707 BFGS: 56 15:58:58 -160.558260 1.3023 BFGS: 57 15:58:58 -160.746449 1.2322 BFGS: 58 15:58:58 -160.923987 1.1602 BFGS: 59 15:58:59 -161.090606 1.0865 BFGS: 60 15:58:59 -161.246037 1.0110 BFGS: 61 15:58:59 -161.390003 0.9336 BFGS: 62 15:58:59 -161.522224 0.8543 BFGS: 63 15:58:59 -161.642414 0.7730 BFGS: 64 15:58:59 -161.750370 0.6904 BFGS: 65 15:58:59 -161.845740 0.6053 BFGS: 66 15:58:59 -161.928195 0.5180 BFGS: 67 15:58:59 -161.997434 0.4287 BFGS: 68 15:58:59 -162.053151 0.3374 BFGS: 69 15:58:59 -162.095039 0.2439 BFGS: 70 15:58:59 -162.122796 0.1483 BFGS: 71 15:58:59 -162.136130 0.0507 BFGS: 72 15:58:59 -162.137374 0.0095 BFGS: 73 15:58:59 -162.137380 0.0102 BFGS: 74 15:58:59 -162.137455 0.0165 BFGS: 75 15:58:59 -162.137532 0.0208 BFGS: 76 15:58:59 -162.137634 0.0233 BFGS: 77 15:58:59 -162.137718 0.0229 BFGS: 78 15:58:59 -162.137838 0.0245 BFGS: 79 15:58:59 -162.138164 0.0347 BFGS: 80 15:58:59 -162.138944 0.0617 BFGS: 81 15:59:00 -162.139671 0.0936 BFGS: 82 15:59:00 -162.140370 0.1266 BFGS: 83 15:59:00 -162.141077 0.1597 BFGS: 84 15:59:00 -162.141952 0.1937 BFGS: 85 15:59:00 -162.143062 0.2285 BFGS: 86 15:59:00 -162.144510 0.2634 BFGS: 87 15:59:00 -162.146463 0.2973 BFGS: 88 15:59:00 -162.149175 0.3313 BFGS: 89 15:59:00 -162.152938 0.3642 BFGS: 90 15:59:00 -162.158018 0.3963 BFGS: 91 15:59:00 -162.164754 0.4276 BFGS: 92 15:59:00 -162.173615 0.4580 BFGS: 93 15:59:00 -162.185226 0.4872 BFGS: 94 15:59:00 -162.200475 0.5150 BFGS: 95 15:59:00 -162.220711 0.5411 BFGS: 96 15:59:00 -162.248141 0.5650 BFGS: 97 15:59:00 -162.286759 0.5856 BFGS: 98 15:59:00 -162.344548 0.6019 BFGS: 99 15:59:00 -162.438736 0.8434 BFGS: 100 15:59:00 -162.610406 1.3849 BFGS: 101 15:59:00 -162.870428 2.1182 BFGS: 102 15:59:00 -163.207556 2.9658 BFGS: 103 15:59:00 -163.623087 3.8753 BFGS: 104 15:59:00 -164.113708 4.7905 BFGS: 105 15:59:00 -164.671536 5.6504 BFGS: 106 15:59:00 -165.284596 6.4043 BFGS: 107 15:59:01 -165.938368 7.0210 BFGS: 108 15:59:01 -166.617692 7.4902 BFGS: 109 15:59:01 -167.308631 7.8228 BFGS: 110 15:59:01 -167.999322 8.0402 BFGS: 111 15:59:01 -168.679790 8.1666 BFGS: 112 15:59:01 -169.338782 8.2249 BFGS: 113 15:59:01 -169.981551 8.2122 BFGS: 114 15:59:01 -170.606105 8.1261 BFGS: 115 15:59:01 -171.210610 7.9643 BFGS: 116 15:59:01 -171.793697 7.7269 BFGS: 117 15:59:01 -172.354518 7.4257 BFGS: 118 15:59:01 -172.892362 7.0488 BFGS: 119 15:59:01 -173.406403 6.6110 BFGS: 120 15:59:01 -173.867649 6.1549 BFGS: 121 15:59:01 -174.249912 5.7296 BFGS: 122 15:59:01 -174.574058 5.3403 BFGS: 123 15:59:01 -174.854566 4.9860 BFGS: 124 15:59:01 -175.101425 4.6643 BFGS: 125 15:59:01 -175.322347 4.3713 BFGS: 126 15:59:01 -175.522900 4.1035 BFGS: 127 15:59:01 -175.707034 3.8578 BFGS: 128 15:59:01 -175.877720 3.6316 BFGS: 129 15:59:01 -176.037197 3.4227 BFGS: 130 15:59:01 -176.187245 3.2290 BFGS: 131 15:59:01 -176.329343 3.0521 BFGS: 132 15:59:01 -176.463413 2.8854 BFGS: 133 15:59:02 -176.591635 2.7299 BFGS: 134 15:59:02 -176.714706 2.5839 BFGS: 135 15:59:02 -176.832989 2.4468 BFGS: 136 15:59:02 -176.947026 2.3203 BFGS: 137 15:59:02 -177.057482 2.1955 BFGS: 138 15:59:02 -177.164338 2.0804 BFGS: 139 15:59:02 -177.268203 1.9713 BFGS: 140 15:59:02 -177.368986 1.8685 BFGS: 141 15:59:02 -177.467293 1.7705 BFGS: 142 15:59:02 -177.563392 1.6770 BFGS: 143 15:59:02 -177.657525 1.5873 BFGS: 144 15:59:02 -177.750175 1.5005 BFGS: 145 15:59:02 -177.842215 1.4144 BFGS: 146 15:59:02 -177.933960 1.3288 BFGS: 147 15:59:02 -178.025958 1.2508 BFGS: 148 15:59:02 -178.119241 1.2189 BFGS: 149 15:59:02 -178.213893 1.1917 BFGS: 150 15:59:02 -178.310820 1.1607 BFGS: 151 15:59:02 -178.411239 1.1245 BFGS: 152 15:59:02 -178.516966 1.0813 BFGS: 153 15:59:02 -178.631167 1.2339 BFGS: 154 15:59:02 -178.759273 1.4476 BFGS: 155 15:59:02 -178.913279 1.7494 BFGS: 156 15:59:02 -179.116664 2.1936 BFGS: 157 15:59:02 -179.397215 2.8180 BFGS: 158 15:59:03 -179.723193 3.5286 BFGS: 159 15:59:03 -180.090362 4.2653 BFGS: 160 15:59:03 -180.498057 4.9953 BFGS: 161 15:59:03 -180.944723 5.6861 BFGS: 162 15:59:03 -181.426693 6.3074 BFGS: 163 15:59:03 -181.938940 6.8507 BFGS: 164 15:59:03 -182.475021 7.2941 BFGS: 165 15:59:03 -183.028866 7.6481 BFGS: 166 15:59:03 -183.594918 7.9218 BFGS: 167 15:59:03 -184.168546 8.1262 BFGS: 168 15:59:03 -184.745455 8.2691 BFGS: 169 15:59:03 -185.321009 8.3520 BFGS: 170 15:59:03 -185.889189 8.3687 BFGS: 171 15:59:03 -186.449932 8.3027 BFGS: 172 15:59:03 -186.996796 8.1151 BFGS: 173 15:59:03 -187.524434 7.7900 BFGS: 174 15:59:03 -188.026721 7.3189 BFGS: 175 15:59:03 -188.498161 6.6929 BFGS: 176 15:59:03 -188.934588 5.9082 BFGS: 177 15:59:03 -189.334765 4.9776 BFGS: 178 15:59:03 -189.661743 4.0770 BFGS: 179 15:59:03 -189.901603 3.4002 BFGS: 180 15:59:03 -190.097034 2.8870 BFGS: 181 15:59:03 -190.267623 2.4922 BFGS: 182 15:59:03 -190.422861 2.1803 BFGS: 183 15:59:04 -190.567812 1.9270 BFGS: 184 15:59:04 -190.705507 1.8472 BFGS: 185 15:59:04 -190.837782 1.9974 BFGS: 186 15:59:04 -190.966223 2.1404 BFGS: 187 15:59:04 -191.091716 2.2770 BFGS: 188 15:59:04 -191.215159 2.4077 BFGS: 189 15:59:04 -191.337269 2.5332 BFGS: 190 15:59:04 -191.458940 2.6545 BFGS: 191 15:59:04 -191.580264 2.7708 BFGS: 192 15:59:04 -191.702064 2.8815 BFGS: 193 15:59:04 -191.825415 2.9859 BFGS: 194 15:59:04 -191.950463 3.0837 BFGS: 195 15:59:04 -192.078176 3.1738 BFGS: 196 15:59:04 -192.208999 3.2568 BFGS: 197 15:59:04 -192.343844 3.3319 BFGS: 198 15:59:04 -192.483637 3.4013 BFGS: 199 15:59:04 -192.629659 3.4595 BFGS: 200 15:59:04 -192.783530 3.5084 BFGS: 201 15:59:04 -192.947001 3.5472 BFGS: 202 15:59:05 -193.122224 3.5761 BFGS: 203 15:59:05 -193.312812 3.5935 BFGS: 204 15:59:05 -193.524693 3.5978 BFGS: 205 15:59:05 -193.767003 3.5873 BFGS: 206 15:59:05 -194.056049 3.5590 BFGS: 207 15:59:05 -194.421262 3.5079 BFGS: 208 15:59:05 -194.912841 3.4258 BFGS: 209 15:59:05 -195.461321 3.6136 BFGS: 210 15:59:05 -196.056877 4.3455 BFGS: 211 15:59:05 -196.702481 5.0441 BFGS: 212 15:59:05 -197.394829 5.6740 BFGS: 213 15:59:05 -198.128850 6.2148 BFGS: 214 15:59:05 -198.898859 6.6553 BFGS: 215 15:59:05 -199.700281 6.9944 BFGS: 216 15:59:05 -200.530674 7.2382 BFGS: 217 15:59:05 -201.390136 7.3962 BFGS: 218 15:59:05 -202.282988 7.4779 BFGS: 219 15:59:05 -203.221044 7.4898 BFGS: 220 15:59:05 -204.230044 7.4367 BFGS: 221 15:59:05 -205.365772 7.3166 BFGS: 222 15:59:05 -206.706874 7.1272 BFGS: 223 15:59:05 -208.251541 6.8608 BFGS: 224 15:59:05 -209.997718 6.5195 BFGS: 225 15:59:05 -212.004458 6.1097 BFGS: 226 15:59:06 -214.291998 5.8519 BFGS: 227 15:59:06 -216.601677 6.3686 BFGS: 228 15:59:06 -218.902334 6.7695 BFGS: 229 15:59:06 -221.161208 7.1434 BFGS: 230 15:59:06 -223.366970 7.4056 BFGS: 231 15:59:06 -225.522788 7.5666 BFGS: 232 15:59:06 -227.639614 7.6413 BFGS: 233 15:59:06 -229.728562 7.6392 BFGS: 234 15:59:06 -231.808233 7.5675 BFGS: 235 15:59:06 -234.106058 7.4268 BFGS: 236 15:59:06 -236.389367 7.1840 BFGS: 237 15:59:06 -238.494235 6.8378 BFGS: 238 15:59:06 -240.570450 6.5510 BFGS: 239 15:59:06 -242.679656 7.1539 BFGS: 240 15:59:06 -244.835122 7.7672 BFGS: 241 15:59:06 -247.042201 8.3541 BFGS: 242 15:59:06 -249.083871 8.8108 BFGS: 243 15:59:06 -250.795542 9.0887 BFGS: 244 15:59:06 -252.262164 9.2263 BFGS: 245 15:59:06 -253.545317 9.2613 BFGS: 246 15:59:06 -254.691682 9.2241 BFGS: 247 15:59:06 -255.736084 9.1494 BFGS: 248 15:59:06 -256.709146 9.0294 BFGS: 249 15:59:07 -257.635272 8.8850 BFGS: 250 15:59:07 -258.531612 8.7226 BFGS: 251 15:59:07 -259.412752 8.5453 BFGS: 252 15:59:07 -260.289568 8.3565 BFGS: 253 15:59:07 -261.168423 8.1515 BFGS: 254 15:59:07 -262.052899 7.9321 BFGS: 255 15:59:07 -262.944258 7.6979 BFGS: 256 15:59:07 -263.843304 7.4491 BFGS: 257 15:59:07 -264.750714 7.1862 BFGS: 258 15:59:07 -265.666707 6.9096 BFGS: 259 15:59:07 -266.589631 6.6205 BFGS: 260 15:59:07 -267.518041 6.3202 BFGS: 261 15:59:07 -268.449485 6.4347 BFGS: 262 15:59:07 -269.380253 6.5637 BFGS: 263 15:59:07 -270.308349 6.6721 BFGS: 264 15:59:07 -271.231080 6.7589 BFGS: 265 15:59:07 -272.147807 6.8389 BFGS: 266 15:59:07 -273.054622 6.8850 BFGS: 267 15:59:07 -273.956717 6.9129 BFGS: 268 15:59:07 -274.854226 6.9238 BFGS: 269 15:59:07 -275.749477 6.9182 BFGS: 270 15:59:07 -276.642843 6.8959 BFGS: 271 15:59:08 -277.535948 6.8565 BFGS: 272 15:59:08 -278.429108 6.7993 BFGS: 273 15:59:08 -279.322610 6.7247 BFGS: 274 15:59:08 -280.215356 6.6288 BFGS: 275 15:59:08 -281.104756 6.5118 BFGS: 276 15:59:08 -281.991054 6.3721 BFGS: 277 15:59:08 -282.872281 6.2076 BFGS: 278 15:59:08 -283.743881 6.1415 BFGS: 279 15:59:08 -284.604349 6.2592 BFGS: 280 15:59:08 -285.447548 6.3624 BFGS: 281 15:59:08 -286.272078 6.4251 BFGS: 282 15:59:08 -287.073065 6.4621 BFGS: 283 15:59:08 -287.849362 6.4744 BFGS: 284 15:59:08 -288.595314 6.4627 BFGS: 285 15:59:08 -289.314648 6.4270 BFGS: 286 15:59:08 -289.999708 6.3682 BFGS: 287 15:59:08 -290.658429 6.2881 BFGS: 288 15:59:08 -291.279049 6.1854 BFGS: 289 15:59:08 -291.877805 6.0606 BFGS: 290 15:59:08 -292.436411 5.9214 BFGS: 291 15:59:08 -292.978689 5.7650 BFGS: 292 15:59:08 -293.482222 5.6004 BFGS: 293 15:59:08 -293.971323 5.4231 BFGS: 294 15:59:09 -294.428801 5.2450 BFGS: 295 15:59:09 -294.872735 5.0720 BFGS: 296 15:59:09 -295.293631 4.8908 BFGS: 297 15:59:09 -295.701248 4.7104 BFGS: 298 15:59:09 -296.092381 4.5351 BFGS: 299 15:59:09 -296.472146 4.3661 BFGS: 300 15:59:09 -296.840206 4.2514 BFGS: 301 15:59:09 -297.199171 4.1819 BFGS: 302 15:59:09 -297.549507 4.1020 BFGS: 303 15:59:09 -297.892767 4.0260 BFGS: 304 15:59:09 -298.229591 3.9456 BFGS: 305 15:59:09 -298.560896 3.8660 BFGS: 306 15:59:09 -298.887263 3.8742 BFGS: 307 15:59:09 -299.209515 3.9101 BFGS: 308 15:59:09 -299.527187 3.9435 BFGS: 309 15:59:09 -299.841130 3.9742 BFGS: 310 15:59:09 -300.151451 4.0024 BFGS: 311 15:59:09 -300.458793 4.0288 BFGS: 312 15:59:09 -300.763363 4.0532 BFGS: 313 15:59:09 -301.065834 4.0834 BFGS: 314 15:59:09 -301.365298 4.1042 BFGS: 315 15:59:09 -301.662983 4.1235 BFGS: 316 15:59:09 -301.959279 4.1411 BFGS: 317 15:59:09 -302.253887 4.1570 BFGS: 318 15:59:10 -302.547597 4.1713 BFGS: 319 15:59:10 -302.840612 4.1838 BFGS: 320 15:59:10 -303.133338 4.1944 BFGS: 321 15:59:10 -303.425694 4.2031 BFGS: 322 15:59:10 -303.718103 4.2097 BFGS: 323 15:59:10 -304.011065 4.2142 BFGS: 324 15:59:10 -304.304871 4.2164 BFGS: 325 15:59:10 -304.599870 4.2164 BFGS: 326 15:59:10 -304.896305 4.2635 BFGS: 327 15:59:10 -305.194387 4.3174 BFGS: 328 15:59:10 -305.494317 4.3695 BFGS: 329 15:59:10 -305.796218 4.4196 BFGS: 330 15:59:10 -306.100214 4.4670 BFGS: 331 15:59:10 -306.406467 4.5113 BFGS: 332 15:59:10 -306.715027 4.5520 BFGS: 333 15:59:10 -307.026003 4.5890 BFGS: 334 15:59:10 -307.339347 4.6208 BFGS: 335 15:59:10 -307.654582 4.6478 BFGS: 336 15:59:10 -307.972498 4.6699 BFGS: 337 15:59:10 -308.291083 4.6850 BFGS: 338 15:59:10 -308.610516 4.6947 BFGS: 339 15:59:10 -308.930418 4.6989 BFGS: 340 15:59:10 -309.251264 4.6966 BFGS: 341 15:59:11 -309.572674 4.6880 BFGS: 342 15:59:11 -309.885691 4.7008 BFGS: 343 15:59:11 -310.187996 4.7406 BFGS: 344 15:59:11 -310.505120 4.7404 BFGS: 345 15:59:11 -310.820658 4.7476 BFGS: 346 15:59:11 -311.139389 4.7525 BFGS: 347 15:59:11 -311.462768 4.7375 BFGS: 348 15:59:11 -311.788464 4.7067 BFGS: 349 15:59:11 -312.112669 4.6634 BFGS: 350 15:59:11 -312.431751 4.6170 BFGS: 351 15:59:11 -312.744163 4.7851 BFGS: 352 15:59:11 -313.049891 5.0675 BFGS: 353 15:59:11 -313.349812 5.3581 BFGS: 354 15:59:11 -313.644830 5.6542 BFGS: 355 15:59:11 -313.936230 5.9541 BFGS: 356 15:59:11 -314.225140 6.2564 BFGS: 357 15:59:11 -314.512536 6.5600 BFGS: 358 15:59:11 -314.799402 6.8641 BFGS: 359 15:59:11 -315.086731 7.1687 BFGS: 360 15:59:11 -315.374850 7.4731 BFGS: 361 15:59:11 -315.664243 7.7775 BFGS: 362 15:59:11 -315.955147 8.0828 BFGS: 363 15:59:11 -316.247636 8.3895 BFGS: 364 15:59:12 -316.541437 8.6974 BFGS: 365 15:59:12 -316.836069 9.0044 BFGS: 366 15:59:12 -317.130880 9.3043 BFGS: 367 15:59:12 -317.426082 9.5936 BFGS: 368 15:59:12 -317.722048 9.8725 BFGS: 369 15:59:12 -318.019176 10.1433 BFGS: 370 15:59:12 -318.318158 10.4082 BFGS: 371 15:59:12 -318.619320 10.6713 BFGS: 372 15:59:12 -318.922832 10.9339 BFGS: 373 15:59:12 -319.228087 11.1960 BFGS: 374 15:59:12 -319.533380 11.4447 BFGS: 375 15:59:12 -319.839878 11.6846 BFGS: 376 15:59:12 -320.150168 11.9253 BFGS: 377 15:59:12 -320.464296 12.1676 BFGS: 378 15:59:12 -320.783522 12.4095 BFGS: 379 15:59:12 -321.101729 12.6419 BFGS: 380 15:59:12 -321.415778 12.8529 BFGS: 381 15:59:12 -321.757821 13.0428 BFGS: 382 15:59:12 -322.146008 13.1859 BFGS: 383 15:59:12 -322.555214 13.2532 BFGS: 384 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-513.284603 1.3435 BFGS: 696 15:59:31 -513.294322 1.2520 BFGS: 697 15:59:31 -513.303946 1.2016 BFGS: 698 15:59:31 -513.313462 1.1876 BFGS: 699 15:59:31 -513.322662 1.2104 BFGS: 700 15:59:31 -513.331131 1.2593 BFGS: 701 15:59:31 -513.338629 1.2982 BFGS: 702 15:59:31 -513.345310 1.3226 BFGS: 703 15:59:31 -513.350700 1.3358 BFGS: 704 15:59:31 -513.354114 1.3486 BFGS: 705 15:59:31 -513.356198 1.3648 BFGS: 706 15:59:31 -513.357929 1.3861 BFGS: 707 15:59:31 -513.359886 1.4114 BFGS: 708 15:59:31 -513.362272 1.4338 BFGS: 709 15:59:31 -513.365257 1.4435 BFGS: 710 15:59:31 -513.368975 1.4314 BFGS: 711 15:59:31 -513.373545 1.3943 BFGS: 712 15:59:31 -513.378867 1.3395 BFGS: 713 15:59:31 -513.384621 1.2842 BFGS: 714 15:59:32 -513.390648 1.2662 BFGS: 715 15:59:32 -513.397374 1.2398 BFGS: 716 15:59:32 -513.405037 1.2105 BFGS: 717 15:59:32 -513.412237 1.2023 BFGS: 718 15:59:32 -513.417248 1.1883 BFGS: 719 15:59:32 -513.420568 1.1669 BFGS: 720 15:59:32 -513.423751 1.1406 BFGS: 721 15:59:32 -513.427795 1.1266 BFGS: 722 15:59:32 -513.432330 1.1066 BFGS: 723 15:59:32 -513.436030 1.1230 BFGS: 724 15:59:32 -513.438456 1.1493 BFGS: 725 15:59:32 -513.440323 1.1727 BFGS: 726 15:59:32 -513.442250 1.1893 BFGS: 727 15:59:32 -513.444436 1.1950 BFGS: 728 15:59:32 -513.446805 1.1870 BFGS: 729 15:59:32 -513.449349 1.1680 BFGS: 730 15:59:32 -513.452421 1.1428 BFGS: 731 15:59:32 -513.456705 1.1145 BFGS: 732 15:59:32 -513.462928 1.1175 BFGS: 733 15:59:33 -513.471553 1.1878 BFGS: 734 15:59:33 -513.482579 1.2173 BFGS: 735 15:59:33 -513.496579 1.1787 BFGS: 736 15:59:33 -513.515625 1.0890 BFGS: 737 15:59:33 -513.542600 1.0923 BFGS: 738 15:59:33 -513.574645 1.0732 BFGS: 739 15:59:33 -513.600993 1.0352 BFGS: 740 15:59:33 -513.616791 0.9950 BFGS: 741 15:59:33 -513.627338 0.9555 BFGS: 742 15:59:33 -513.640119 0.8942 BFGS: 743 15:59:33 -513.658336 0.9077 BFGS: 744 15:59:33 -513.681725 0.9557 BFGS: 745 15:59:33 -513.705619 0.8424 BFGS: 746 15:59:33 -513.728988 0.6117 BFGS: 747 15:59:33 -513.755104 0.6110 BFGS: 748 15:59:33 -513.787194 0.5479 BFGS: 749 15:59:33 -513.820853 0.4909 BFGS: 750 15:59:33 -513.848175 0.4342 BFGS: 751 15:59:34 -513.865031 0.3160 BFGS: 752 15:59:34 -513.876456 0.3824 BFGS: 753 15:59:34 -513.885771 0.3600 BFGS: 754 15:59:34 -513.893343 0.3168 BFGS: 755 15:59:34 -513.898920 0.3781 BFGS: 756 15:59:34 -513.903071 0.3226 BFGS: 757 15:59:34 -513.905947 0.1900 BFGS: 758 15:59:34 -513.907391 0.1370 BFGS: 759 15:59:34 -513.907929 0.1133 BFGS: 760 15:59:34 -513.908187 0.1094 BFGS: 761 15:59:34 -513.908393 0.1049 BFGS: 762 15:59:34 -513.908570 0.0945 BFGS: 763 15:59:34 -513.908736 0.1060 BFGS: 764 15:59:34 -513.908929 0.1144 BFGS: 765 15:59:34 -513.909205 0.1136 BFGS: 766 15:59:34 -513.909612 0.0967 BFGS: 767 15:59:34 -513.910158 0.0816 BFGS: 768 15:59:34 -513.910778 0.0838 BFGS: 769 15:59:34 -513.911367 0.0637 BFGS: 770 15:59:35 -513.911823 0.0443 BFGS: 771 15:59:35 -513.912088 0.0314 BFGS: 772 15:59:35 -513.912191 0.0308 BFGS: 773 15:59:35 -513.912221 0.0305 BFGS: 774 15:59:35 -513.912234 0.0302 BFGS: 775 15:59:35 -513.912241 0.0308 BFGS: 776 15:59:35 -513.912245 0.0313 BFGS: 777 15:59:35 -513.912247 0.0332 BFGS: 778 15:59:35 -513.912248 0.0342 BFGS: 779 15:59:35 -513.912249 0.0355 BFGS: 780 15:59:35 -513.912249 0.0352 BFGS: 781 15:59:35 -513.912249 0.0342 BFGS: 782 15:59:35 -513.912250 0.0333 BFGS: 783 15:59:35 -513.912252 0.0321 BFGS: 784 15:59:35 -513.912255 0.0322 BFGS: 785 15:59:35 -513.912266 0.0321 BFGS: 786 15:59:35 -513.912292 0.0315 BFGS: 787 15:59:35 -513.912354 0.0332 BFGS: 788 15:59:35 -513.912487 0.0391 BFGS: 789 15:59:36 -513.912700 0.0375 BFGS: 790 15:59:36 -513.912898 0.0262 BFGS: 791 15:59:36 -513.912976 0.0089 BFGS: 792 15:59:36 -513.912986 0.0013 BFGS: 793 15:59:36 -513.912987 0.0011 BFGS: 794 15:59:36 -513.912987 0.0011 BFGS: 795 15:59:36 -513.912987 0.0011 BFGS: 796 15:59:36 -513.912987 0.0011 BFGS: 797 15:59:36 -513.912987 0.0011 BFGS: 798 15:59:36 -513.912987 0.0011 BFGS: 799 15:59:36 -513.912987 0.0011 BFGS: 800 15:59:36 -513.912987 0.0011 BFGS: 801 15:59:36 -513.912987 0.0011 BFGS: 802 15:59:36 -513.912987 0.0013 BFGS: 803 15:59:36 -513.912987 0.0014 BFGS: 804 15:59:36 -513.912987 0.0014 BFGS: 805 15:59:36 -513.912987 0.0011 BFGS: 806 15:59:36 -513.912987 0.0005 BFGS: 807 15:59:37 -513.912987 0.0001 BFGS: 808 15:59:37 -513.912987 0.0000 BFGS: 809 15:59:37 -513.912987 0.0000 BFGS: 810 15:59:37 -513.912987 0.0000 BFGS: 811 15:59:37 -513.912987 0.0000 BFGS: 812 15:59:37 -513.912987 0.0000 BFGS: 813 15:59:37 -513.912987 0.0000 BFGS: 814 15:59:37 -513.912987 0.0000 BFGS: 815 15:59:37 -513.912987 0.0000 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 15:59:41 -139.411723 3.2268 BFGS: 1 15:59:41 -139.853760 3.2161 BFGS: 2 15:59:41 -140.331601 3.2040 BFGS: 3 15:59:41 -140.807662 3.1915 BFGS: 4 15:59:41 -141.281847 3.1784 BFGS: 5 15:59:41 -141.754061 3.1648 BFGS: 6 15:59:41 -142.224207 3.1506 BFGS: 7 15:59:41 -142.692187 3.1359 BFGS: 8 15:59:42 -143.157903 3.1205 BFGS: 9 15:59:42 -143.621255 3.1045 BFGS: 10 15:59:42 -144.082141 3.0878 BFGS: 11 15:59:42 -144.540460 3.0704 BFGS: 12 15:59:42 -144.996106 3.0524 BFGS: 13 15:59:42 -145.448972 3.0336 BFGS: 14 15:59:42 -145.898951 3.0141 BFGS: 15 15:59:42 -146.347090 3.0080 BFGS: 16 15:59:42 -146.795025 2.9948 BFGS: 17 15:59:42 -147.239527 2.9732 BFGS: 18 15:59:42 -147.680722 2.9528 BFGS: 19 15:59:42 -148.118472 2.9298 BFGS: 20 15:59:42 -148.552640 2.9059 BFGS: 21 15:59:43 -148.983111 2.8811 BFGS: 22 15:59:43 -149.409765 2.8555 BFGS: 23 15:59:43 -149.832474 2.8290 BFGS: 24 15:59:43 -150.251110 2.8016 BFGS: 25 15:59:43 -150.665538 2.7732 BFGS: 26 15:59:43 -151.075622 2.7440 BFGS: 27 15:59:43 -151.481222 2.7138 BFGS: 28 15:59:43 -151.882194 2.6826 BFGS: 29 15:59:43 -152.278392 2.6504 BFGS: 30 15:59:43 -152.669668 2.6172 BFGS: 31 15:59:43 -153.055868 2.5831 BFGS: 32 15:59:43 -153.436839 2.5478 BFGS: 33 15:59:43 -153.812421 2.5115 BFGS: 34 15:59:43 -154.182452 2.4741 BFGS: 35 15:59:43 -154.546769 2.4356 BFGS: 36 15:59:43 -154.905202 2.3960 BFGS: 37 15:59:43 -155.257602 2.3555 BFGS: 38 15:59:44 -155.603774 2.3135 BFGS: 39 15:59:44 -155.943539 2.2704 BFGS: 40 15:59:44 -156.276714 2.2260 BFGS: 41 15:59:44 -156.603114 2.1803 BFGS: 42 15:59:44 -156.922551 2.1334 BFGS: 43 15:59:44 -157.234831 2.0852 BFGS: 44 15:59:44 -157.539758 2.0357 BFGS: 45 15:59:44 -157.837132 1.9848 BFGS: 46 15:59:44 -158.126748 1.9325 BFGS: 47 15:59:44 -158.408399 1.8789 BFGS: 48 15:59:44 -158.681873 1.8238 BFGS: 49 15:59:44 -158.946974 1.7677 BFGS: 50 15:59:44 -159.203583 1.7102 BFGS: 51 15:59:44 -159.451391 1.6509 BFGS: 52 15:59:44 -159.690122 1.5898 BFGS: 53 15:59:45 -159.919552 1.5272 BFGS: 54 15:59:45 -160.139448 1.4630 BFGS: 55 15:59:45 -160.349569 1.3971 BFGS: 56 15:59:45 -160.549672 1.3296 BFGS: 57 15:59:45 -160.739507 1.2604 BFGS: 58 15:59:45 -160.918821 1.1895 BFGS: 59 15:59:45 -161.087356 1.1168 BFGS: 60 15:59:45 -161.244852 1.0424 BFGS: 61 15:59:45 -161.391043 0.9661 BFGS: 62 15:59:45 -161.525660 0.8881 BFGS: 63 15:59:45 -161.648432 0.8081 BFGS: 64 15:59:45 -161.759131 0.7267 BFGS: 65 15:59:45 -161.857494 0.6432 BFGS: 66 15:59:46 -161.943180 0.5576 BFGS: 67 15:59:46 -162.015908 0.4700 BFGS: 68 15:59:46 -162.075397 0.3805 BFGS: 69 15:59:46 -162.121375 0.2890 BFGS: 70 15:59:46 -162.153578 0.1957 BFGS: 71 15:59:46 -162.171774 0.1007 BFGS: 72 15:59:46 -162.176148 0.0238 BFGS: 73 15:59:46 -162.176169 0.0254 BFGS: 74 15:59:46 -162.176365 0.0365 BFGS: 75 15:59:46 -162.176703 0.0503 BFGS: 76 15:59:46 -162.177561 0.0772 BFGS: 77 15:59:46 -162.179180 0.1151 BFGS: 78 15:59:46 -162.180994 0.1485 BFGS: 79 15:59:46 -162.184189 0.1800 BFGS: 80 15:59:47 -162.189539 0.2073 BFGS: 81 15:59:47 -162.197298 0.2353 BFGS: 82 15:59:47 -162.207682 0.2631 BFGS: 83 15:59:47 -162.220751 0.2918 BFGS: 84 15:59:47 -162.236504 0.3206 BFGS: 85 15:59:47 -162.254906 0.3500 BFGS: 86 15:59:47 -162.275914 0.3801 BFGS: 87 15:59:47 -162.299479 0.4106 BFGS: 88 15:59:47 -162.325516 0.4404 BFGS: 89 15:59:47 -162.354012 0.4714 BFGS: 90 15:59:47 -162.384902 0.5016 BFGS: 91 15:59:47 -162.418158 0.5319 BFGS: 92 15:59:47 -162.453744 0.5619 BFGS: 93 15:59:48 -162.491643 0.5925 BFGS: 94 15:59:48 -162.531812 0.6228 BFGS: 95 15:59:48 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829 16:00:35 -450.013012 0.8333 BFGS: 830 16:00:35 -450.013063 0.8347 BFGS: 831 16:00:35 -450.013110 0.8360 BFGS: 832 16:00:35 -450.013153 0.8372 BFGS: 833 16:00:35 -450.013193 0.8382 BFGS: 834 16:00:36 -450.013230 0.8392 BFGS: 835 16:00:36 -450.013263 0.8400 BFGS: 836 16:00:36 -450.013293 0.8408 BFGS: 837 16:00:36 -450.013319 0.8415 BFGS: 838 16:00:36 -450.013341 0.8421 BFGS: 839 16:00:36 -450.013360 0.8425 BFGS: 840 16:00:36 -450.013375 0.8429 BFGS: 841 16:00:36 -450.013386 0.8431 BFGS: 842 16:00:36 -450.013393 0.8431 BFGS: 843 16:00:36 -450.013396 0.8429 BFGS: 844 16:00:36 -450.013398 0.8424 BFGS: 845 16:00:36 -450.013399 0.8414 BFGS: 846 16:00:36 -450.013400 0.8408 BFGS: 847 16:00:36 -450.013401 0.8398 BFGS: 848 16:00:36 -450.013401 0.8394 BFGS: 849 16:00:36 -450.013403 0.8389 BFGS: 850 16:00:36 -450.013406 0.8385 BFGS: 851 16:00:36 -450.013416 0.8382 BFGS: 852 16:00:36 -450.013438 0.8382 BFGS: 853 16:00:36 -450.013476 0.8387 BFGS: 854 16:00:37 -450.013541 0.8398 BFGS: 855 16:00:37 -450.013643 0.8414 BFGS: 856 16:00:37 -450.013784 0.8434 BFGS: 857 16:00:37 -450.013986 0.8459 BFGS: 858 16:00:37 -450.014261 0.8488 BFGS: 859 16:00:37 -450.014620 0.8521 BFGS: 860 16:00:37 -450.015081 0.8558 BFGS: 861 16:00:37 -450.015663 0.8598 BFGS: 862 16:00:37 -450.016391 0.8642 BFGS: 863 16:00:37 -450.017403 0.8707 BFGS: 864 16:00:37 -450.018606 0.8769 BFGS: 865 16:00:37 -450.019961 0.8831 BFGS: 866 16:00:37 -450.021680 0.8894 BFGS: 867 16:00:37 -450.023868 0.8966 BFGS: 868 16:00:37 -450.026913 0.9062 BFGS: 869 16:00:37 -450.030995 0.9169 BFGS: 870 16:00:37 -450.037063 0.9310 BFGS: 871 16:00:38 -450.049849 0.9620 BFGS: 872 16:00:38 -450.059789 0.9805 BFGS: 873 16:00:38 -450.064121 0.9864 BFGS: 874 16:00:38 -450.067475 0.9890 BFGS: 875 16:00:38 -450.070380 0.9902 BFGS: 876 16:00:38 -450.073032 0.9906 BFGS: 877 16:00:38 -450.075528 0.9905 BFGS: 878 16:00:38 -450.077919 0.9900 BFGS: 879 16:00:38 -450.080235 0.9892 BFGS: 880 16:00:38 -450.082495 0.9882 BFGS: 881 16:00:38 -450.084818 0.9870 BFGS: 882 16:00:38 -450.087037 0.9857 BFGS: 883 16:00:38 -450.089204 0.9842 BFGS: 884 16:00:38 -450.091340 0.9827 BFGS: 885 16:00:38 -450.093451 0.9811 BFGS: 886 16:00:38 -450.095544 0.9794 BFGS: 887 16:00:38 -450.097620 0.9776 BFGS: 888 16:00:38 -450.099681 0.9758 BFGS: 889 16:00:38 -450.101729 0.9739 BFGS: 890 16:00:39 -450.103765 0.9720 BFGS: 891 16:00:39 -450.105790 0.9700 BFGS: 892 16:00:39 -450.107804 0.9680 BFGS: 893 16:00:39 -450.109809 0.9660 BFGS: 894 16:00:39 -450.111806 0.9639 BFGS: 895 16:00:39 -450.113794 0.9618 BFGS: 896 16:00:39 -450.115774 0.9596 BFGS: 897 16:00:39 -450.117747 0.9574 BFGS: 898 16:00:39 -450.119713 0.9552 BFGS: 899 16:00:39 -450.121672 0.9530 BFGS: 900 16:00:39 -450.123625 0.9508 BFGS: 901 16:00:39 -450.125572 0.9485 BFGS: 902 16:00:39 -450.127512 0.9462 BFGS: 903 16:00:39 -450.129447 0.9439 BFGS: 904 16:00:39 -450.131377 0.9416 BFGS: 905 16:00:39 -450.133300 0.9392 BFGS: 906 16:00:39 -450.135219 0.9368 BFGS: 907 16:00:39 -450.137132 0.9345 BFGS: 908 16:00:40 -450.139040 0.9321 BFGS: 909 16:00:40 -450.140943 0.9296 BFGS: 910 16:00:40 -450.142841 0.9272 BFGS: 911 16:00:40 -450.144733 0.9248 BFGS: 912 16:00:40 -450.146622 0.9223 BFGS: 913 16:00:40 -450.148505 0.9198 BFGS: 914 16:00:40 -450.150383 0.9173 BFGS: 915 16:00:40 -450.152257 0.9148 BFGS: 916 16:00:40 -450.154126 0.9123 BFGS: 917 16:00:40 -450.155990 0.9098 BFGS: 918 16:00:40 -450.157850 0.9073 BFGS: 919 16:00:40 -450.159705 0.9047 BFGS: 920 16:00:40 -450.161556 0.9022 BFGS: 921 16:00:40 -450.163402 0.8996 BFGS: 922 16:00:40 -450.165243 0.8970 BFGS: 923 16:00:40 -450.167080 0.8944 BFGS: 924 16:00:40 -450.168912 0.8918 BFGS: 925 16:00:40 -450.170740 0.8892 BFGS: 926 16:00:40 -450.172563 0.8866 BFGS: 927 16:00:40 -450.174382 0.8840 BFGS: 928 16:00:41 -450.176196 0.8813 BFGS: 929 16:00:41 -450.178006 0.8787 BFGS: 930 16:00:41 -450.179811 0.8760 BFGS: 931 16:00:41 -450.181611 0.8734 BFGS: 932 16:00:41 -450.183407 0.8707 BFGS: 933 16:00:41 -450.185199 0.8680 BFGS: 934 16:00:41 -450.186985 0.8653 BFGS: 935 16:00:41 -450.188768 0.8626 BFGS: 936 16:00:41 -450.190545 0.8599 BFGS: 937 16:00:41 -450.192319 0.8572 BFGS: 938 16:00:41 -450.194087 0.8545 BFGS: 939 16:00:41 -450.195851 0.8518 BFGS: 940 16:00:41 -450.197610 0.8490 BFGS: 941 16:00:41 -450.199365 0.8463 BFGS: 942 16:00:41 -450.201115 0.8435 BFGS: 943 16:00:41 -450.202860 0.8407 BFGS: 944 16:00:42 -450.204600 0.8380 BFGS: 945 16:00:42 -450.206336 0.8352 BFGS: 946 16:00:42 -450.208067 0.8324 BFGS: 947 16:00:42 -450.209794 0.8296 BFGS: 948 16:00:42 -450.211515 0.8268 BFGS: 949 16:00:42 -450.213232 0.8240 BFGS: 950 16:00:42 -450.214864 0.8215 BFGS: 951 16:00:42 -450.216520 0.8190 BFGS: 952 16:00:42 -450.218189 0.8163 BFGS: 953 16:00:42 -450.219865 0.8136 BFGS: 954 16:00:43 -450.221545 0.8109 BFGS: 955 16:00:43 -450.223226 0.8081 BFGS: 956 16:00:43 -450.224905 0.8052 BFGS: 957 16:00:43 -450.226582 0.8024 BFGS: 958 16:00:43 -450.228266 0.7995 BFGS: 959 16:00:43 -450.233962 0.8683 BFGS: 960 16:00:43 -450.260348 0.7396 BFGS: 961 16:00:43 -450.280304 0.6526 BFGS: 962 16:00:43 -450.296013 0.5530 BFGS: 963 16:00:43 -450.307043 0.4405 BFGS: 964 16:00:43 -450.312326 0.3477 BFGS: 965 16:00:43 -450.312926 0.3688 BFGS: 966 16:00:43 -450.313142 0.3778 BFGS: 967 16:00:43 -450.313780 0.4004 BFGS: 968 16:00:44 -450.314056 0.3975 BFGS: 969 16:00:44 -450.314217 0.3852 BFGS: 970 16:00:44 -450.314285 0.3770 BFGS: 971 16:00:44 -450.314355 0.3668 BFGS: 972 16:00:44 -450.314388 0.3685 BFGS: 973 16:00:44 -450.314449 0.3700 BFGS: 974 16:00:44 -450.314791 0.3832 BFGS: 975 16:00:44 -450.315488 0.4059 BFGS: 976 16:00:44 -450.317276 0.4329 BFGS: 977 16:00:44 -450.320689 0.4475 BFGS: 978 16:00:44 -450.325464 0.4262 BFGS: 979 16:00:44 -450.329376 0.3640 BFGS: 980 16:00:44 -450.330491 0.3493 BFGS: 981 16:00:44 -450.330616 0.3495 BFGS: 982 16:00:45 -450.330625 0.3489 BFGS: 983 16:00:45 -450.330628 0.3490 BFGS: 984 16:00:45 -450.330632 0.3491 BFGS: 985 16:00:45 -450.330635 0.3491 BFGS: 986 16:00:45 -450.330650 0.3493 BFGS: 987 16:00:45 -450.330681 0.3495 BFGS: 988 16:00:45 -450.330767 0.3521 BFGS: 989 16:00:45 -450.330987 0.3609 BFGS: 990 16:00:45 -450.331563 0.3755 BFGS: 991 16:00:45 -450.332659 0.3908 BFGS: 992 16:00:45 -450.333877 0.4001 BFGS: 993 16:00:45 -450.335215 0.4060 BFGS: 994 16:00:45 -450.336643 0.4098 BFGS: 995 16:00:45 -450.338139 0.4123 BFGS: 996 16:00:46 -450.339687 0.4138 BFGS: 997 16:00:46 -450.341248 0.4151 BFGS: 998 16:00:46 -450.342853 0.4155 BFGS: 999 16:00:46 -450.344481 0.4153 BFGS: 1000 16:00:46 -450.346132 0.4147 BFGS: 1001 16:00:46 -450.347790 0.4138 BFGS: 1002 16:00:46 -450.349456 0.4126 BFGS: 1003 16:00:46 -450.351132 0.4113 BFGS: 1004 16:00:46 -450.352811 0.4096 BFGS: 1005 16:00:46 -450.354493 0.4078 BFGS: 1006 16:00:46 -450.356176 0.4059 BFGS: 1007 16:00:46 -450.357850 0.4039 BFGS: 1008 16:00:46 -450.359530 0.4018 BFGS: 1009 16:00:46 -450.361208 0.3995 BFGS: 1010 16:00:46 -450.362882 0.3970 BFGS: 1011 16:00:47 -450.364551 0.3945 BFGS: 1012 16:00:47 -450.366214 0.3919 BFGS: 1013 16:00:47 -450.367869 0.3893 BFGS: 1014 16:00:47 -450.369517 0.3866 BFGS: 1015 16:00:47 -450.371156 0.3838 BFGS: 1016 16:00:47 -450.372786 0.3810 BFGS: 1017 16:00:47 -450.374406 0.3781 BFGS: 1018 16:00:47 -450.376016 0.3752 BFGS: 1019 16:00:47 -450.377616 0.3723 BFGS: 1020 16:00:47 -450.379205 0.3693 BFGS: 1021 16:00:47 -450.380782 0.3663 BFGS: 1022 16:00:47 -450.382348 0.3633 BFGS: 1023 16:00:47 -450.383902 0.3602 BFGS: 1024 16:00:47 -450.385445 0.3572 BFGS: 1025 16:00:48 -450.386975 0.3541 BFGS: 1026 16:00:48 -450.388484 0.3510 BFGS: 1027 16:00:48 -450.389988 0.3479 BFGS: 1028 16:00:48 -450.391480 0.3448 BFGS: 1029 16:00:48 -450.392960 0.3417 BFGS: 1030 16:00:48 -450.394426 0.3385 BFGS: 1031 16:00:48 -450.395879 0.3354 BFGS: 1032 16:00:48 -450.397319 0.3322 BFGS: 1033 16:00:48 -450.398746 0.3290 BFGS: 1034 16:00:48 -450.400159 0.3258 BFGS: 1035 16:00:48 -450.401559 0.3226 BFGS: 1036 16:00:48 -450.402945 0.3194 BFGS: 1037 16:00:48 -450.404318 0.3162 BFGS: 1038 16:00:48 -450.405677 0.3130 BFGS: 1039 16:00:48 -450.407022 0.3097 BFGS: 1040 16:00:49 -450.408354 0.3065 BFGS: 1041 16:00:49 -450.409672 0.3033 BFGS: 1042 16:00:49 -450.410976 0.3000 BFGS: 1043 16:00:49 -450.412266 0.2968 BFGS: 1044 16:00:49 -450.413542 0.2935 BFGS: 1045 16:00:49 -450.414804 0.2902 BFGS: 1046 16:00:49 -450.416052 0.2870 BFGS: 1047 16:00:49 -450.417287 0.2837 BFGS: 1048 16:00:49 -450.418507 0.2804 BFGS: 1049 16:00:49 -450.419713 0.2771 BFGS: 1050 16:00:49 -450.420904 0.2738 BFGS: 1051 16:00:49 -450.422082 0.2705 BFGS: 1052 16:00:49 -450.423246 0.2672 BFGS: 1053 16:00:49 -450.424395 0.2639 BFGS: 1054 16:00:49 -450.425530 0.2606 BFGS: 1055 16:00:49 -450.426651 0.2573 BFGS: 1056 16:00:49 -450.427758 0.2540 BFGS: 1057 16:00:50 -450.428919 0.2475 BFGS: 1058 16:00:50 -450.430082 0.2355 BFGS: 1059 16:00:50 -450.431096 0.2167 BFGS: 1060 16:00:50 -450.431758 0.2552 BFGS: 1061 16:00:50 -450.433571 0.2321 BFGS: 1062 16:00:50 -450.435047 0.2143 BFGS: 1063 16:00:50 -450.436303 0.1972 BFGS: 1064 16:00:50 -450.437380 0.1857 BFGS: 1065 16:00:50 -450.438317 0.1807 BFGS: 1066 16:00:50 -450.439148 0.1759 BFGS: 1067 16:00:50 -450.439902 0.1763 BFGS: 1068 16:00:50 -450.440603 0.1780 BFGS: 1069 16:00:50 -450.441264 0.1828 BFGS: 1070 16:00:50 -450.441904 0.1875 BFGS: 1071 16:00:50 -450.442528 0.1914 BFGS: 1072 16:00:50 -450.443143 0.1947 BFGS: 1073 16:00:50 -450.443754 0.1974 BFGS: 1074 16:00:50 -450.444363 0.1995 BFGS: 1075 16:00:51 -450.444973 0.2011 BFGS: 1076 16:00:51 -450.445585 0.2023 BFGS: 1077 16:00:51 -450.446201 0.2032 BFGS: 1078 16:00:51 -450.446818 0.2037 BFGS: 1079 16:00:51 -450.447439 0.2039 BFGS: 1080 16:00:51 -450.448063 0.2037 BFGS: 1081 16:00:51 -450.448690 0.2032 BFGS: 1082 16:00:51 -450.449319 0.2025 BFGS: 1083 16:00:51 -450.449950 0.2016 BFGS: 1084 16:00:51 -450.450582 0.2004 BFGS: 1085 16:00:51 -450.451216 0.1990 BFGS: 1086 16:00:51 -450.451849 0.1975 BFGS: 1087 16:00:51 -450.452482 0.1957 BFGS: 1088 16:00:51 -450.453115 0.1937 BFGS: 1089 16:00:51 -450.453744 0.1917 BFGS: 1090 16:00:51 -450.454372 0.1893 BFGS: 1091 16:00:51 -450.454998 0.1869 BFGS: 1092 16:00:51 -450.455617 0.1846 BFGS: 1093 16:00:51 -450.456235 0.1819 BFGS: 1094 16:00:51 -450.456848 0.1791 BFGS: 1095 16:00:52 -450.457455 0.1761 BFGS: 1096 16:00:52 -450.458056 0.1736 BFGS: 1097 16:00:52 -450.458651 0.1714 BFGS: 1098 16:00:52 -450.459238 0.1690 BFGS: 1099 16:00:52 -450.459818 0.1665 BFGS: 1100 16:00:52 -450.460389 0.1637 BFGS: 1101 16:00:52 -450.460951 0.1608 BFGS: 1102 16:00:52 -450.461503 0.1578 BFGS: 1103 16:00:52 -450.462044 0.1546 BFGS: 1104 16:00:52 -450.462575 0.1513 BFGS: 1105 16:00:52 -450.463095 0.1478 BFGS: 1106 16:00:52 -450.463602 0.1442 BFGS: 1107 16:00:52 -450.464098 0.1405 BFGS: 1108 16:00:53 -450.464580 0.1366 BFGS: 1109 16:00:53 -450.465049 0.1326 BFGS: 1110 16:00:53 -450.465504 0.1285 BFGS: 1111 16:00:53 -450.465944 0.1244 BFGS: 1112 16:00:53 -450.466370 0.1201 BFGS: 1113 16:00:53 -450.466781 0.1157 BFGS: 1114 16:00:53 -450.467177 0.1114 BFGS: 1115 16:00:53 -450.467557 0.1068 BFGS: 1116 16:00:53 -450.467920 0.1022 BFGS: 1117 16:00:53 -450.468267 0.0974 BFGS: 1118 16:00:53 -450.468597 0.0925 BFGS: 1119 16:00:53 -450.468909 0.0876 BFGS: 1120 16:00:54 -450.469203 0.0825 BFGS: 1121 16:00:54 -450.469480 0.0774 BFGS: 1122 16:00:54 -450.469738 0.0722 BFGS: 1123 16:00:54 -450.469977 0.0669 BFGS: 1124 16:00:54 -450.470203 0.0615 BFGS: 1125 16:00:54 -450.470416 0.0565 BFGS: 1126 16:00:54 -450.470608 0.0514 BFGS: 1127 16:00:54 -450.470779 0.0461 BFGS: 1128 16:00:54 -450.470942 0.0409 BFGS: 1129 16:00:54 -450.471090 0.0359 BFGS: 1130 16:00:54 -450.471217 0.0309 BFGS: 1131 16:00:54 -450.471323 0.0260 BFGS: 1132 16:00:54 -450.471410 0.0210 BFGS: 1133 16:00:54 -450.471478 0.0160 BFGS: 1134 16:00:54 -450.471525 0.0110 BFGS: 1135 16:00:55 -450.471553 0.0060 BFGS: 1136 16:00:55 -450.471562 0.0013 BFGS: 1137 16:00:55 -450.471562 0.0012 BFGS: 1138 16:00:55 -450.471563 0.0008 BFGS: 1139 16:00:55 -450.471563 0.0007 BFGS: 1140 16:00:55 -450.471563 0.0002 BFGS: 1141 16:00:55 -450.471563 0.0001 BFGS: 1142 16:00:55 -450.471563 0.0000 BFGS: 1143 16:00:55 -450.471563 0.0000 BFGS: 1144 16:00:55 -450.471563 0.0000 BFGS: 1145 16:00:55 -450.471563 0.0000 BFGS: 1146 16:00:55 -450.471563 0.0000 BFGS: 1147 16:00:55 -450.471563 0.0000 BFGS: 1148 16:00:55 -450.471563 0.0000 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 16:00:59 -139.458069 3.2341 BFGS: 1 16:01:00 -139.900384 3.2232 BFGS: 2 16:01:00 -140.377469 3.2110 BFGS: 3 16:01:00 -140.852789 3.1984 BFGS: 4 16:01:00 -141.326242 3.1853 BFGS: 5 16:01:00 -141.797730 3.1717 BFGS: 6 16:01:00 -142.267151 3.1575 BFGS: 7 16:01:01 -142.734408 3.1428 BFGS: 8 16:01:01 -143.199398 3.1274 BFGS: 9 16:01:01 -143.662022 3.1115 BFGS: 10 16:01:01 -144.122178 3.0948 BFGS: 11 16:01:01 -144.579762 3.0775 BFGS: 12 16:01:01 -145.034670 3.0596 BFGS: 13 16:01:01 -145.486795 3.0409 BFGS: 14 16:01:01 -145.936029 3.0215 BFGS: 15 16:01:01 -146.383472 3.0090 BFGS: 16 16:01:02 -146.830855 3.0001 BFGS: 17 16:01:02 -147.274569 2.9786 BFGS: 18 16:01:02 -147.714969 2.9570 BFGS: 19 16:01:02 -148.152051 2.9362 BFGS: 20 16:01:02 -148.585455 2.9125 BFGS: 21 16:01:02 -149.015146 2.8880 BFGS: 22 16:01:02 -149.441012 2.8625 BFGS: 23 16:01:02 -149.862930 2.8361 BFGS: 24 16:01:02 -150.280775 2.8088 BFGS: 25 16:01:02 -150.694414 2.7806 BFGS: 26 16:01:02 -151.103713 2.7515 BFGS: 27 16:01:02 -151.508532 2.7214 BFGS: 28 16:01:02 -151.908729 2.6904 BFGS: 29 16:01:02 -152.304161 2.6583 BFGS: 30 16:01:02 -152.694678 2.6253 BFGS: 31 16:01:02 -153.080130 2.5913 BFGS: 32 16:01:02 -153.460362 2.5562 BFGS: 33 16:01:02 -153.835218 2.5201 BFGS: 34 16:01:02 -154.204537 2.4829 BFGS: 35 16:01:02 -154.568156 2.4446 BFGS: 36 16:01:03 -154.925909 2.4052 BFGS: 37 16:01:03 -155.277650 2.3650 BFGS: 38 16:01:03 -155.623190 2.3233 BFGS: 39 16:01:03 -155.962343 2.2804 BFGS: 40 16:01:03 -156.294931 2.2362 BFGS: 41 16:01:03 -156.620769 2.1909 BFGS: 42 16:01:03 -156.939672 2.1443 BFGS: 43 16:01:03 -157.251448 2.0963 BFGS: 44 16:01:03 -157.555904 2.0471 BFGS: 45 16:01:03 -157.852842 1.9966 BFGS: 46 16:01:03 -158.142061 1.9447 BFGS: 47 16:01:03 -158.423356 1.8914 BFGS: 48 16:01:03 -158.696519 1.8367 BFGS: 49 16:01:03 -158.961352 1.7813 BFGS: 50 16:01:03 -159.217782 1.7244 BFGS: 51 16:01:03 -159.465518 1.6656 BFGS: 52 16:01:03 -159.704231 1.6051 BFGS: 53 16:01:03 -159.933707 1.5430 BFGS: 54 16:01:03 -160.153720 1.4794 BFGS: 55 16:01:03 -160.364033 1.4141 BFGS: 56 16:01:03 -160.564410 1.3472 BFGS: 57 16:01:03 -160.754607 1.2787 BFGS: 58 16:01:03 -160.934379 1.2084 BFGS: 59 16:01:04 -161.103476 1.1365 BFGS: 60 16:01:04 -161.261644 1.0629 BFGS: 61 16:01:04 -161.408629 0.9875 BFGS: 62 16:01:04 -161.544171 0.9104 BFGS: 63 16:01:04 -161.668011 0.8314 BFGS: 64 16:01:04 -161.779920 0.7510 BFGS: 65 16:01:04 -161.879671 0.6685 BFGS: 66 16:01:04 -161.966934 0.5842 BFGS: 67 16:01:04 -162.041443 0.4979 BFGS: 68 16:01:04 -162.102944 0.4099 BFGS: 69 16:01:04 -162.151189 0.3200 BFGS: 70 16:01:04 -162.185949 0.2285 BFGS: 71 16:01:04 -162.207037 0.1355 BFGS: 72 16:01:05 -162.214373 0.0417 BFGS: 73 16:01:05 -162.214420 0.0386 BFGS: 74 16:01:05 -162.214587 0.0328 BFGS: 75 16:01:05 -162.215007 0.0439 BFGS: 76 16:01:05 -162.216324 0.0765 BFGS: 77 16:01:05 -162.218153 0.1086 BFGS: 78 16:01:05 -162.220130 0.1399 BFGS: 79 16:01:05 -162.222671 0.1702 BFGS: 80 16:01:05 -162.226310 0.1983 BFGS: 81 16:01:05 -162.231543 0.2241 BFGS: 82 16:01:05 -162.238765 0.2473 BFGS: 83 16:01:05 -162.248230 0.2686 BFGS: 84 16:01:05 -162.260078 0.2883 BFGS: 85 16:01:05 -162.274409 0.3066 BFGS: 86 16:01:05 -162.291309 0.3238 BFGS: 87 16:01:05 -162.310832 0.3401 BFGS: 88 16:01:05 -162.333018 0.3556 BFGS: 89 16:01:05 -162.357878 0.3703 BFGS: 90 16:01:05 -162.385425 0.3845 BFGS: 91 16:01:05 -162.415658 0.3981 BFGS: 92 16:01:05 -162.448579 0.4112 BFGS: 93 16:01:05 -162.484169 0.4238 BFGS: 94 16:01:05 -162.522414 0.4361 BFGS: 95 16:01:05 -162.563298 0.4576 BFGS: 96 16:01:06 -162.606803 0.4929 BFGS: 97 16:01:06 -162.652912 0.5286 BFGS: 98 16:01:06 -162.701608 0.5646 BFGS: 99 16:01:06 -162.752870 0.6009 BFGS: 100 16:01:06 -162.806686 0.6375 BFGS: 101 16:01:06 -162.863042 0.6745 BFGS: 102 16:01:06 -162.921925 0.7118 BFGS: 103 16:01:06 -162.983321 0.7496 BFGS: 104 16:01:06 -163.047213 0.7872 BFGS: 105 16:01:06 -163.113607 0.8252 BFGS: 106 16:01:06 -163.182496 0.8634 BFGS: 107 16:01:06 -163.253879 0.9019 BFGS: 108 16:01:06 -163.327757 0.9406 BFGS: 109 16:01:06 -163.404132 0.9796 BFGS: 110 16:01:06 -163.483006 1.0190 BFGS: 111 16:01:06 -163.564383 1.0585 BFGS: 112 16:01:06 -163.648277 1.0983 BFGS: 113 16:01:07 -163.734706 1.1384 BFGS: 114 16:01:07 -163.823692 1.1787 BFGS: 115 16:01:07 -163.915265 1.2194 BFGS: 116 16:01:07 -164.009456 1.2603 BFGS: 117 16:01:07 -164.106306 1.3020 BFGS: 118 16:01:07 -164.205880 1.3437 BFGS: 119 16:01:07 -164.308224 1.3857 BFGS: 120 16:01:07 -164.413421 1.4285 BFGS: 121 16:01:07 -164.521540 1.4714 BFGS: 122 16:01:07 -164.632687 1.5147 BFGS: 123 16:01:07 -164.746981 1.5584 BFGS: 124 16:01:07 -164.864570 1.6027 BFGS: 125 16:01:07 -164.985636 1.6476 BFGS: 126 16:01:07 -165.110422 1.6940 BFGS: 127 16:01:07 -165.239189 1.7404 BFGS: 128 16:01:07 -165.372294 1.7880 BFGS: 129 16:01:07 -165.510161 1.8361 BFGS: 130 16:01:07 -165.653388 1.8853 BFGS: 131 16:01:07 -165.802749 1.9361 BFGS: 132 16:01:07 -165.959220 1.9882 BFGS: 133 16:01:07 -166.124244 2.0418 BFGS: 134 16:01:07 -166.299819 2.0992 BFGS: 135 16:01:08 -166.489168 2.1574 BFGS: 136 16:01:08 -166.696470 2.2197 BFGS: 137 16:01:08 -166.928519 2.2856 BFGS: 138 16:01:08 -167.196433 2.3570 BFGS: 139 16:01:08 -167.518394 2.4349 BFGS: 140 16:01:08 -167.924375 2.5211 BFGS: 141 16:01:08 -168.462371 2.6814 BFGS: 142 16:01:08 -169.117846 3.3209 BFGS: 143 16:01:08 -169.827937 3.9349 BFGS: 144 16:01:08 -170.596757 4.4975 BFGS: 145 16:01:08 -171.427192 4.9878 BFGS: 146 16:01:08 -172.321084 5.4005 BFGS: 147 16:01:08 -173.280039 5.7345 BFGS: 148 16:01:08 -174.307640 5.9959 BFGS: 149 16:01:08 -175.408467 6.1919 BFGS: 150 16:01:08 -176.587267 6.3277 BFGS: 151 16:01:08 -177.849397 6.4056 BFGS: 152 16:01:08 -179.187355 6.4258 BFGS: 153 16:01:08 -180.513972 6.3940 BFGS: 154 16:01:08 -181.834648 6.4253 BFGS: 155 16:01:09 -183.161951 6.5342 BFGS: 156 16:01:09 -184.515011 6.5858 BFGS: 157 16:01:09 -185.905728 6.5739 BFGS: 158 16:01:09 -187.168222 6.5150 BFGS: 159 16:01:09 -188.355638 6.4263 BFGS: 160 16:01:09 -189.509551 6.4405 BFGS: 161 16:01:09 -190.823450 6.6303 BFGS: 162 16:01:09 -192.076397 6.7449 BFGS: 163 16:01:09 -193.283897 6.7936 BFGS: 164 16:01:09 -194.454040 6.7754 BFGS: 165 16:01:09 -195.593458 6.6889 BFGS: 166 16:01:09 -196.708034 6.5334 BFGS: 167 16:01:09 -197.803690 6.3097 BFGS: 168 16:01:09 -198.886684 6.0205 BFGS: 169 16:01:09 -199.963256 5.6703 BFGS: 170 16:01:09 -201.039486 5.2651 BFGS: 171 16:01:10 -202.095797 4.8272 BFGS: 172 16:01:10 -203.019386 4.4182 BFGS: 173 16:01:10 -203.847717 4.0433 BFGS: 174 16:01:10 -204.611146 3.6979 BFGS: 175 16:01:10 -205.332972 3.3755 BFGS: 176 16:01:10 -206.032543 3.0682 BFGS: 177 16:01:10 -206.723283 3.3269 BFGS: 178 16:01:10 -207.415040 3.6998 BFGS: 179 16:01:10 -208.107421 4.0771 BFGS: 180 16:01:10 -208.799936 4.4482 BFGS: 181 16:01:10 -209.491438 4.8057 BFGS: 182 16:01:10 -210.179720 5.1430 BFGS: 183 16:01:10 -210.861340 5.4548 BFGS: 184 16:01:10 -211.534214 5.7383 BFGS: 185 16:01:10 -212.195899 5.9921 BFGS: 186 16:01:10 -212.844555 6.2160 BFGS: 187 16:01:10 -213.478513 6.4108 BFGS: 188 16:01:10 -214.096762 6.5782 BFGS: 189 16:01:10 -214.700284 6.7202 BFGS: 190 16:01:11 -215.290508 6.8393 BFGS: 191 16:01:11 -215.868616 6.9372 BFGS: 192 16:01:11 -216.438146 7.0161 BFGS: 193 16:01:11 -217.002037 7.0783 BFGS: 194 16:01:11 -217.563455 7.1237 BFGS: 195 16:01:11 -218.125022 7.1622 BFGS: 196 16:01:11 -218.688306 7.1772 BFGS: 197 16:01:11 -219.254495 7.1763 BFGS: 198 16:01:11 -219.825926 7.1588 BFGS: 199 16:01:11 -220.405681 7.1241 BFGS: 200 16:01:11 -220.997433 7.0708 BFGS: 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0.0000 BFGS: 9888 16:13:22 -460.651162 0.0000 BFGS: 9889 16:13:22 -460.651162 0.0000 BFGS: 9890 16:13:22 -460.651162 0.0000 BFGS: 9891 16:13:22 -460.651162 0.0000 BFGS: 9892 16:13:22 -460.651162 0.0000 BFGS: 9893 16:13:22 -460.651162 0.0000 BFGS: 9894 16:13:22 -460.651162 0.0000 BFGS: 9895 16:13:23 -460.651162 0.0000 BFGS: 9896 16:13:23 -460.651162 0.0000 BFGS: 9897 16:13:23 -460.651162 0.0000 BFGS: 9898 16:13:23 -460.651162 0.0000 BFGS: 9899 16:13:23 -460.651162 0.0000 BFGS: 9900 16:13:23 -460.651162 0.0000 BFGS: 9901 16:13:23 -460.651162 0.0000 BFGS: 9902 16:13:23 -460.651162 0.0000 BFGS: 9903 16:13:23 -460.651162 0.0000 BFGS: 9904 16:13:23 -460.651162 0.0000 BFGS: 9905 16:13:23 -460.651162 0.0000 BFGS: 9906 16:13:23 -460.651162 0.0000 BFGS: 9907 16:13:23 -460.651162 0.0000 BFGS: 9908 16:13:23 -460.651162 0.0000 BFGS: 9909 16:13:23 -460.651162 0.0000 BFGS: 9910 16:13:23 -460.651162 0.0000 BFGS: 9911 16:13:23 -460.651162 0.0000 BFGS: 9912 16:13:23 -460.651162 0.0000 BFGS: 9913 16:13:23 -460.651162 0.0000 BFGS: 9914 16:13:24 -460.651162 0.0000 BFGS: 9915 16:13:24 -460.651162 0.0000 BFGS: 9916 16:13:24 -460.651162 0.0000 BFGS: 9917 16:13:24 -460.651162 0.0000 BFGS: 9918 16:13:24 -460.651162 0.0000 BFGS: 9919 16:13:24 -460.651162 0.0000 BFGS: 9920 16:13:24 -460.651162 0.0000 BFGS: 9921 16:13:24 -460.651162 0.0000 BFGS: 9922 16:13:24 -460.651162 0.0000 BFGS: 9923 16:13:24 -460.651162 0.0000 BFGS: 9924 16:13:24 -460.651162 0.0000 BFGS: 9925 16:13:24 -460.651162 0.0000 BFGS: 9926 16:13:24 -460.651162 0.0000 BFGS: 9927 16:13:24 -460.651162 0.0000 BFGS: 9928 16:13:24 -460.651162 0.0000 BFGS: 9929 16:13:24 -460.651162 0.0000 BFGS: 9930 16:13:24 -460.651162 0.0000 BFGS: 9931 16:13:24 -460.651162 0.0000 BFGS: 9932 16:13:24 -460.651162 0.0000 BFGS: 9933 16:13:25 -460.651162 0.0000 BFGS: 9934 16:13:25 -460.651162 0.0000 BFGS: 9935 16:13:25 -460.651162 0.0000 BFGS: 9936 16:13:25 -460.651162 0.0000 BFGS: 9937 16:13:25 -460.651162 0.0000 BFGS: 9938 16:13:25 -460.651162 0.0000 BFGS: 9939 16:13:25 -460.651162 0.0000 BFGS: 9940 16:13:25 -460.651162 0.0000 BFGS: 9941 16:13:25 -460.651162 0.0000 BFGS: 9942 16:13:25 -460.651162 0.0000 BFGS: 9943 16:13:25 -460.651162 0.0000 BFGS: 9944 16:13:25 -460.651162 0.0000 BFGS: 9945 16:13:25 -460.651162 0.0000 BFGS: 9946 16:13:25 -460.651162 0.0000 BFGS: 9947 16:13:25 -460.651162 0.0000 BFGS: 9948 16:13:25 -460.651162 0.0000 BFGS: 9949 16:13:25 -460.651162 0.0000 BFGS: 9950 16:13:25 -460.651162 0.0000 BFGS: 9951 16:13:25 -460.651162 0.0000 BFGS: 9952 16:13:25 -460.651162 0.0000 BFGS: 9953 16:13:26 -460.651162 0.0000 BFGS: 9954 16:13:26 -460.651162 0.0000 BFGS: 9955 16:13:26 -460.651162 0.0000 BFGS: 9956 16:13:26 -460.651162 0.0000 BFGS: 9957 16:13:26 -460.651162 0.0000 BFGS: 9958 16:13:26 -460.651162 0.0000 BFGS: 9959 16:13:26 -460.651162 0.0000 BFGS: 9960 16:13:26 -460.651162 0.0000 BFGS: 9961 16:13:26 -460.651162 0.0000 BFGS: 9962 16:13:26 -460.651162 0.0000 BFGS: 9963 16:13:26 -460.651162 0.0000 BFGS: 9964 16:13:26 -460.651162 0.0000 BFGS: 9965 16:13:26 -460.651162 0.0000 BFGS: 9966 16:13:26 -460.651162 0.0000 BFGS: 9967 16:13:26 -460.651162 0.0000 BFGS: 9968 16:13:26 -460.651162 0.0000 BFGS: 9969 16:13:26 -460.651162 0.0000 BFGS: 9970 16:13:26 -460.651162 0.0000 BFGS: 9971 16:13:26 -460.651162 0.0000 BFGS: 9972 16:13:27 -460.651162 0.0000 BFGS: 9973 16:13:27 -460.651162 0.0000 BFGS: 9974 16:13:27 -460.651162 0.0000 BFGS: 9975 16:13:27 -460.651162 0.0000 BFGS: 9976 16:13:27 -460.651162 0.0000 BFGS: 9977 16:13:27 -460.651162 0.0000 BFGS: 9978 16:13:27 -460.651162 0.0000 BFGS: 9979 16:13:27 -460.651162 0.0000 BFGS: 9980 16:13:27 -460.651162 0.0000 BFGS: 9981 16:13:27 -460.651162 0.0000 BFGS: 9982 16:13:27 -460.651162 0.0000 BFGS: 9983 16:13:27 -460.651162 0.0000 BFGS: 9984 16:13:27 -460.651162 0.0000 BFGS: 9985 16:13:27 -460.651162 0.0000 BFGS: 9986 16:13:27 -460.651162 0.0000 BFGS: 9987 16:13:27 -460.651162 0.0000 BFGS: 9988 16:13:27 -460.651162 0.0000 BFGS: 9989 16:13:27 -460.651162 0.0000 BFGS: 9990 16:13:27 -460.651162 0.0000 BFGS: 9991 16:13:27 -460.651162 0.0000 BFGS: 9992 16:13:28 -460.651162 0.0000 BFGS: 9993 16:13:28 -460.651162 0.0000 BFGS: 9994 16:13:28 -460.651162 0.0000 BFGS: 9995 16:13:28 -460.651162 0.0000 BFGS: 9996 16:13:28 -460.651162 0.0000 BFGS: 9997 16:13:28 -460.651162 0.0000 BFGS: 9998 16:13:28 -460.651162 0.0000 BFGS: 9999 16:13:28 -460.651162 0.0000 BFGS: 10000 16:13:28 -460.651162 0.0000 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 16:13:32 -139.388410 3.2196 BFGS: 1 16:13:32 -139.829963 3.2088 BFGS: 2 16:13:32 -140.308378 3.1966 BFGS: 3 16:13:32 -140.785027 3.1840 BFGS: 4 16:13:32 -141.259810 3.1708 BFGS: 5 16:13:32 -141.732627 3.1571 BFGS: 6 16:13:32 -142.203381 3.1428 BFGS: 7 16:13:32 -142.671972 3.1280 BFGS: 8 16:13:32 -143.138301 3.1125 BFGS: 9 16:13:32 -143.602267 3.0963 BFGS: 10 16:13:32 -144.063768 3.0796 BFGS: 11 16:13:32 -144.522701 3.0621 BFGS: 12 16:13:32 -144.978960 3.0439 BFGS: 13 16:13:32 -145.432439 3.0250 BFGS: 14 16:13:32 -145.883029 3.0054 BFGS: 15 16:13:32 -146.331908 3.0046 BFGS: 16 16:13:32 -146.780484 2.9880 BFGS: 17 16:13:33 -147.225638 2.9663 BFGS: 18 16:13:33 -147.667486 2.9448 BFGS: 19 16:13:33 -148.105887 2.9215 BFGS: 20 16:13:33 -148.540716 2.8975 BFGS: 21 16:13:33 -148.971851 2.8725 BFGS: 22 16:13:33 -149.399168 2.8467 BFGS: 23 16:13:33 -149.822538 2.8200 BFGS: 24 16:13:33 -150.241828 2.7924 BFGS: 25 16:13:33 -150.656904 2.7639 BFGS: 26 16:13:33 -151.067626 2.7344 BFGS: 27 16:13:33 -151.473853 2.7040 BFGS: 28 16:13:33 -151.875442 2.6726 BFGS: 29 16:13:33 -152.272243 2.6402 BFGS: 30 16:13:33 -152.664107 2.6068 BFGS: 31 16:13:33 -153.050881 2.5724 BFGS: 32 16:13:33 -153.432406 2.5369 BFGS: 33 16:13:33 -153.808524 2.5003 BFGS: 34 16:13:33 -154.179071 2.4626 BFGS: 35 16:13:33 -154.543879 2.4238 BFGS: 36 16:13:33 -154.902780 2.3839 BFGS: 37 16:13:33 -155.255612 2.3429 BFGS: 38 16:13:33 -155.602185 2.3006 BFGS: 39 16:13:33 -155.942319 2.2571 BFGS: 40 16:13:33 -156.275829 2.2123 BFGS: 41 16:13:33 -156.602529 2.1663 BFGS: 42 16:13:33 -156.922226 2.1189 BFGS: 43 16:13:33 -157.234724 2.0703 BFGS: 44 16:13:34 -157.539825 2.0203 BFGS: 45 16:13:34 -157.837324 1.9690 BFGS: 46 16:13:34 -158.127014 1.9162 BFGS: 47 16:13:34 -158.408683 1.8620 BFGS: 48 16:13:34 -158.682115 1.8064 BFGS: 49 16:13:34 -158.947110 1.7498 BFGS: 50 16:13:34 -159.203489 1.6912 BFGS: 51 16:13:34 -159.450954 1.6310 BFGS: 52 16:13:34 -159.689275 1.5693 BFGS: 53 16:13:34 -159.918213 1.5059 BFGS: 54 16:13:34 -160.137527 1.4409 BFGS: 55 16:13:34 -160.346970 1.3743 BFGS: 56 16:13:34 -160.546290 1.3059 BFGS: 57 16:13:34 -160.735229 1.2358 BFGS: 58 16:13:34 -160.913527 1.1639 BFGS: 59 16:13:34 -161.080915 1.0903 BFGS: 60 16:13:34 -161.237124 1.0148 BFGS: 61 16:13:34 -161.381876 0.9374 BFGS: 62 16:13:34 -161.514889 0.8581 BFGS: 63 16:13:34 -161.635880 0.7769 BFGS: 64 16:13:34 -161.744632 0.6943 BFGS: 65 16:13:34 -161.840811 0.6092 BFGS: 66 16:13:34 -161.924079 0.5220 BFGS: 67 16:13:34 -161.994131 0.4327 BFGS: 68 16:13:35 -162.050659 0.3413 BFGS: 69 16:13:35 -162.093354 0.2478 BFGS: 70 16:13:35 -162.121908 0.1522 BFGS: 71 16:13:35 -162.136023 0.0545 BFGS: 72 16:13:35 -162.137597 0.0080 BFGS: 73 16:13:35 -162.137602 0.0088 BFGS: 74 16:13:35 -162.137648 0.0135 BFGS: 75 16:13:35 -162.137700 0.0168 BFGS: 76 16:13:35 -162.137764 0.0183 BFGS: 77 16:13:35 -162.137804 0.0169 BFGS: 78 16:13:35 -162.137838 0.0149 BFGS: 79 16:13:35 -162.137901 0.0153 BFGS: 80 16:13:35 -162.138086 0.0279 BFGS: 81 16:13:35 -162.138720 0.0593 BFGS: 82 16:13:35 -162.139447 0.0900 BFGS: 83 16:13:35 -162.140637 0.1200 BFGS: 84 16:13:35 -162.142740 0.1483 BFGS: 85 16:13:35 -162.146180 0.1746 BFGS: 86 16:13:35 -162.151340 0.1989 BFGS: 87 16:13:35 -162.158296 0.2221 BFGS: 88 16:13:35 -162.167224 0.2446 BFGS: 89 16:13:35 -162.178273 0.2663 BFGS: 90 16:13:35 -162.191555 0.2872 BFGS: 91 16:13:35 -162.207189 0.3075 BFGS: 92 16:13:36 -162.225263 0.3271 BFGS: 93 16:13:36 -162.245854 0.3462 BFGS: 94 16:13:36 -162.269024 0.3647 BFGS: 95 16:13:36 -162.294827 0.3829 BFGS: 96 16:13:36 -162.323316 0.4006 BFGS: 97 16:13:36 -162.354514 0.4179 BFGS: 98 16:13:36 -162.388468 0.4349 BFGS: 99 16:13:36 -162.425208 0.4516 BFGS: 100 16:13:36 -162.464753 0.4679 BFGS: 101 16:13:36 -162.507126 0.4912 BFGS: 102 16:13:36 -162.552352 0.5254 BFGS: 103 16:13:36 -162.600454 0.5600 BFGS: 104 16:13:36 -162.651459 0.5950 BFGS: 105 16:13:36 -162.705405 0.6305 BFGS: 106 16:13:36 -162.762425 0.6683 BFGS: 107 16:13:36 -162.822335 0.7049 BFGS: 108 16:13:36 -162.885382 0.7412 BFGS: 109 16:13:36 -162.951643 0.7785 BFGS: 110 16:13:36 -163.021159 0.8162 BFGS: 111 16:13:36 -163.094027 0.8541 BFGS: 112 16:13:36 -163.170408 0.8925 BFGS: 113 16:13:36 -163.250493 0.9316 BFGS: 114 16:13:36 -163.334541 0.9714 BFGS: 115 16:13:36 -163.422886 1.0121 BFGS: 116 16:13:36 -163.515986 1.0539 BFGS: 117 16:13:37 -163.614437 1.0969 BFGS: 118 16:13:37 -163.719046 1.1415 BFGS: 119 16:13:37 -163.830865 1.1882 BFGS: 120 16:13:37 -163.951306 1.2376 BFGS: 121 16:13:37 -164.082269 1.2903 BFGS: 122 16:13:37 -164.226446 1.3484 BFGS: 123 16:13:37 -164.387377 1.4103 BFGS: 124 16:13:37 -164.569663 1.4786 BFGS: 125 16:13:37 -164.780163 1.5548 BFGS: 126 16:13:37 -165.028615 1.6399 BFGS: 127 16:13:37 -165.329336 1.7420 BFGS: 128 16:13:37 -165.703566 2.1575 BFGS: 129 16:13:37 -166.182230 2.6981 BFGS: 130 16:13:37 -166.781828 3.3523 BFGS: 131 16:13:37 -167.451322 4.0070 BFGS: 132 16:13:37 -168.195372 4.6108 BFGS: 133 16:13:37 -169.017503 5.1087 BFGS: 134 16:13:37 -169.919822 5.4427 BFGS: 135 16:13:37 -170.912612 5.5673 BFGS: 136 16:13:37 -172.018033 5.4477 BFGS: 137 16:13:37 -173.061066 5.0519 BFGS: 138 16:13:37 -174.225386 4.8830 BFGS: 139 16:13:37 -175.441719 4.7881 BFGS: 140 16:13:37 -176.584363 4.7599 BFGS: 141 16:13:38 -177.625393 4.7976 BFGS: 142 16:13:38 -178.560539 4.8631 BFGS: 143 16:13:38 -179.398302 4.8521 BFGS: 144 16:13:38 -180.150698 4.7873 BFGS: 145 16:13:38 -180.830047 4.6932 BFGS: 146 16:13:38 -181.447682 4.5855 BFGS: 147 16:13:38 -182.013853 4.4739 BFGS: 148 16:13:38 -182.537937 4.3637 BFGS: 149 16:13:38 -183.028422 4.2573 BFGS: 150 16:13:38 -183.493635 4.1547 BFGS: 151 16:13:38 -183.941983 4.0544 BFGS: 152 16:13:38 -184.384956 3.9520 BFGS: 153 16:13:38 -184.825047 3.8524 BFGS: 154 16:13:38 -185.265985 3.7577 BFGS: 155 16:13:38 -185.712694 3.6679 BFGS: 156 16:13:38 -186.168604 3.5830 BFGS: 157 16:13:38 -186.638629 3.5018 BFGS: 158 16:13:38 -187.128336 3.4236 BFGS: 159 16:13:38 -187.644673 3.3632 BFGS: 160 16:13:38 -188.198947 3.2843 BFGS: 161 16:13:38 -188.801804 3.2713 BFGS: 162 16:13:38 -189.470694 3.5001 BFGS: 163 16:13:38 -190.229745 3.7985 BFGS: 164 16:13:38 -191.109915 4.1531 BFGS: 165 16:13:38 -192.147041 4.5610 BFGS: 166 16:13:39 -193.321744 4.9851 BFGS: 167 16:13:39 -194.540855 5.3697 BFGS: 168 16:13:39 -195.807694 5.6980 BFGS: 169 16:13:39 -197.126171 5.9690 BFGS: 170 16:13:39 -198.499420 6.1839 BFGS: 171 16:13:39 -199.930631 6.3380 BFGS: 172 16:13:39 -201.423756 6.4339 BFGS: 173 16:13:39 -202.984841 6.4670 BFGS: 174 16:13:39 -204.600246 6.4324 BFGS: 175 16:13:39 -206.159433 6.4055 BFGS: 176 16:13:39 -207.649377 6.5977 BFGS: 177 16:13:39 -209.056581 6.7802 BFGS: 178 16:13:39 -210.379491 6.9475 BFGS: 179 16:13:39 -211.639634 7.0952 BFGS: 180 16:13:39 -212.880698 7.2020 BFGS: 181 16:13:39 -214.415092 7.1915 BFGS: 182 16:13:39 -215.886644 7.1380 BFGS: 183 16:13:39 -217.406441 7.0118 BFGS: 184 16:13:39 -218.855110 6.8394 BFGS: 185 16:13:39 -220.227074 6.5893 BFGS: 186 16:13:39 -221.538713 6.2757 BFGS: 187 16:13:39 -222.759399 5.9186 BFGS: 188 16:13:39 -223.867948 5.5479 BFGS: 189 16:13:39 -224.880348 5.1822 BFGS: 190 16:13:40 -225.814191 4.8285 BFGS: 191 16:13:40 -226.685458 4.4928 BFGS: 192 16:13:40 -227.508406 4.1757 BFGS: 193 16:13:40 -228.295799 3.9945 BFGS: 194 16:13:40 -229.059000 4.0002 BFGS: 195 16:13:40 -229.809608 4.0017 BFGS: 196 16:13:40 -230.559788 3.9984 BFGS: 197 16:13:40 -231.322885 3.9911 BFGS: 198 16:13:40 -232.114704 3.9787 BFGS: 199 16:13:40 -232.952035 3.9596 BFGS: 200 16:13:40 -233.843417 3.9341 BFGS: 201 16:13:40 -234.774416 4.1574 BFGS: 202 16:13:40 -235.611631 4.5442 BFGS: 203 16:13:40 -236.554428 5.1039 BFGS: 204 16:13:40 -237.413757 5.5388 BFGS: 205 16:13:40 -238.270795 5.9715 BFGS: 206 16:13:40 -239.119772 6.3837 BFGS: 207 16:13:40 -239.977014 6.7903 BFGS: 208 16:13:40 -240.847842 7.1881 BFGS: 209 16:13:40 -241.749204 7.5857 BFGS: 210 16:13:40 -242.683163 7.9652 BFGS: 211 16:13:40 -243.591402 8.2999 BFGS: 212 16:13:40 -244.469944 8.5646 BFGS: 213 16:13:41 -245.311817 9.9195 BFGS: 214 16:13:41 -246.126617 11.5045 BFGS: 215 16:13:41 -246.979494 13.4221 BFGS: 216 16:13:41 -247.874351 15.8606 BFGS: 217 16:13:41 -248.504168 17.4701 BFGS: 218 16:13:41 -249.038344 18.4579 BFGS: 219 16:13:41 -249.568572 19.2823 BFGS: 220 16:13:41 -250.095392 20.0387 BFGS: 221 16:13:41 -250.617967 20.7309 BFGS: 222 16:13:41 -251.141653 21.4069 BFGS: 223 16:13:41 -251.662797 22.0593 BFGS: 224 16:13:41 -252.182573 22.7052 BFGS: 225 16:13:41 -252.698314 23.3373 BFGS: 226 16:13:41 -253.214046 23.9739 BFGS: 227 16:13:41 -253.729022 24.6156 BFGS: 228 16:13:41 -254.242603 25.2598 BFGS: 229 16:13:41 -254.754542 25.9117 BFGS: 230 16:13:41 -255.265137 26.5697 BFGS: 231 16:13:41 -255.774881 27.2373 BFGS: 232 16:13:41 -256.280036 27.8718 BFGS: 233 16:13:41 -256.791417 28.5685 BFGS: 234 16:13:41 -257.300276 29.2525 BFGS: 235 16:13:41 -257.809909 29.9470 BFGS: 236 16:13:42 -258.320464 30.6497 BFGS: 237 16:13:42 -258.832126 31.3578 BFGS: 238 16:13:42 -259.345849 32.0744 BFGS: 239 16:13:42 -259.861883 32.7992 BFGS: 240 16:13:42 -260.380619 33.5375 BFGS: 241 16:13:42 -260.901234 34.2758 BFGS: 242 16:13:42 -261.425059 35.0038 BFGS: 243 16:13:42 -261.955294 35.7562 BFGS: 244 16:13:42 -262.489120 36.4882 BFGS: 245 16:13:42 -263.030251 37.2406 BFGS: 246 16:13:42 -263.576701 37.9725 BFGS: 247 16:13:42 -264.131130 38.7363 BFGS: 248 16:13:42 -264.688749 39.4420 BFGS: 249 16:13:42 -265.256591 40.2010 BFGS: 250 16:13:42 -265.827336 40.8734 BFGS: 251 16:13:42 -266.409238 41.6152 BFGS: 252 16:13:42 -266.994006 42.2466 BFGS: 253 16:13:42 -267.588256 43.0060 BFGS: 254 16:13:42 -268.178797 43.5217 BFGS: 255 16:13:42 -268.790067 44.2871 BFGS: 256 16:13:42 -269.392017 44.7048 BFGS: 257 16:13:42 -270.018024 45.4024 BFGS: 258 16:13:42 -270.637527 45.7590 BFGS: 259 16:13:43 -271.279215 46.3168 BFGS: 260 16:13:43 -271.919453 46.6039 BFGS: 261 16:13:43 -272.577950 46.9854 BFGS: 262 16:13:43 -273.237733 47.1593 BFGS: 263 16:13:43 -273.911477 47.3621 BFGS: 264 16:13:43 -274.583498 47.3986 BFGS: 265 16:13:43 -275.257630 47.4009 BFGS: 266 16:13:43 -275.937256 47.5081 BFGS: 267 16:13:43 -276.556038 46.8888 BFGS: 268 16:13:43 -277.319337 46.9967 BFGS: 269 16:13:43 -278.098770 46.4801 BFGS: 270 16:13:43 -278.958086 45.8980 BFGS: 271 16:13:43 -279.801799 45.2974 BFGS: 272 16:13:43 -280.648367 44.6623 BFGS: 273 16:13:43 -281.507540 43.8540 BFGS: 274 16:13:43 -282.383302 42.9523 BFGS: 275 16:13:43 -283.268793 42.0206 BFGS: 276 16:13:43 -284.136645 41.2104 BFGS: 277 16:13:43 -284.954716 40.4984 BFGS: 278 16:13:43 -285.718896 39.8815 BFGS: 279 16:13:43 -286.465087 39.3561 BFGS: 280 16:13:44 -287.183037 38.7988 BFGS: 281 16:13:44 -287.903155 38.4082 BFGS: 282 16:13:44 -288.595669 38.0136 BFGS: 283 16:13:44 -289.299228 37.8649 BFGS: 284 16:13:44 -290.007067 37.7624 BFGS: 285 16:13:44 -290.734529 37.8072 BFGS: 286 16:13:44 -291.497309 37.9109 BFGS: 287 16:13:44 -292.296210 38.0323 BFGS: 288 16:13:44 -293.128646 38.1167 BFGS: 289 16:13:44 -293.986362 38.1506 BFGS: 290 16:13:44 -294.863696 38.1514 BFGS: 291 16:13:44 -295.764312 38.1310 BFGS: 292 16:13:44 -296.685366 38.0917 BFGS: 293 16:13:44 -297.626655 38.0561 BFGS: 294 16:13:44 -298.586973 38.0367 BFGS: 295 16:13:44 -299.564737 38.0421 BFGS: 296 16:13:44 -300.563466 38.0904 BFGS: 297 16:13:44 -301.585366 38.1634 BFGS: 298 16:13:44 -302.636089 38.2562 BFGS: 299 16:13:44 -303.723009 38.3437 BFGS: 300 16:13:44 -304.780491 38.3794 BFGS: 301 16:13:45 -305.817120 38.3311 BFGS: 302 16:13:45 -306.844856 38.0967 BFGS: 303 16:13:45 -307.925256 37.5947 BFGS: 304 16:13:45 -309.113871 36.8579 BFGS: 305 16:13:45 -310.295710 36.4903 BFGS: 306 16:13:45 -311.467256 35.6199 BFGS: 307 16:13:45 -312.599309 35.5788 BFGS: 308 16:13:45 -313.702575 35.4128 BFGS: 309 16:13:45 -314.799010 35.9469 BFGS: 310 16:13:45 -315.854364 36.0814 BFGS: 311 16:13:45 -316.913608 36.5122 BFGS: 312 16:13:45 -317.937750 36.8036 BFGS: 313 16:13:45 -318.959488 37.1614 BFGS: 314 16:13:45 -319.965146 37.4312 BFGS: 315 16:13:45 -320.977426 37.6736 BFGS: 316 16:13:45 -321.999624 37.8288 BFGS: 317 16:13:45 -323.047210 37.9157 BFGS: 318 16:13:45 -324.129067 37.9093 BFGS: 319 16:13:45 -325.262602 37.8217 BFGS: 320 16:13:46 -326.453813 37.6510 BFGS: 321 16:13:46 -327.702555 37.4275 BFGS: 322 16:13:46 -328.997513 37.1683 BFGS: 323 16:13:46 -330.319758 36.9183 BFGS: 324 16:13:46 -331.639914 36.6672 BFGS: 325 16:13:46 -332.935209 36.4447 BFGS: 326 16:13:46 -334.174693 36.2096 BFGS: 327 16:13:46 -335.344205 35.9816 BFGS: 328 16:13:46 -336.432789 35.6954 BFGS: 329 16:13:46 -337.451139 35.3071 BFGS: 330 16:13:46 -338.420198 34.7692 BFGS: 331 16:13:46 -339.364087 34.0750 BFGS: 332 16:13:46 -340.291988 33.2383 BFGS: 333 16:13:46 -341.178135 32.3427 BFGS: 334 16:13:46 -342.037863 31.4102 BFGS: 335 16:13:46 -342.880524 30.4652 BFGS: 336 16:13:46 -343.721707 29.4669 BFGS: 337 16:13:46 -344.602564 28.3403 BFGS: 338 16:13:46 -345.501459 27.7086 BFGS: 339 16:13:47 -346.370127 27.1366 BFGS: 340 16:13:47 -347.245936 26.5246 BFGS: 341 16:13:47 -348.146088 25.9168 BFGS: 342 16:13:47 -349.079721 25.3170 BFGS: 343 16:13:47 -349.996966 24.7568 BFGS: 344 16:13:47 -351.040760 24.0251 BFGS: 345 16:13:47 -352.022041 23.4125 BFGS: 346 16:13:47 -352.997374 22.7995 BFGS: 347 16:13:47 -353.978062 22.2261 BFGS: 348 16:13:47 -354.962170 21.6881 BFGS: 349 16:13:47 -355.894318 21.2246 BFGS: 350 16:13:47 -356.768322 20.8246 BFGS: 351 16:13:47 -357.585542 20.4807 BFGS: 352 16:13:47 -358.352631 20.1885 BFGS: 353 16:13:47 -359.076431 19.9413 BFGS: 354 16:13:47 -359.763176 19.7288 BFGS: 355 16:13:47 -360.417610 19.5370 BFGS: 356 16:13:47 -361.044444 19.3586 BFGS: 357 16:13:48 -361.646499 19.1720 BFGS: 358 16:13:48 -362.231716 18.9863 BFGS: 359 16:13:48 -362.806579 18.7885 BFGS: 360 16:13:48 -363.383012 18.5958 BFGS: 361 16:13:48 -363.962703 18.4033 BFGS: 362 16:13:48 -364.546928 18.2111 BFGS: 363 16:13:48 -365.136795 18.0192 BFGS: 364 16:13:48 -365.731927 17.8202 BFGS: 365 16:13:48 -366.332027 17.6130 BFGS: 366 16:13:48 -366.936975 17.3910 BFGS: 367 16:13:48 -367.547013 17.1412 BFGS: 368 16:13:48 -368.163791 16.8774 BFGS: 369 16:13:48 -368.789002 16.6009 BFGS: 370 16:13:48 -369.424640 16.3327 BFGS: 371 16:13:48 -370.069877 16.1032 BFGS: 372 16:13:49 -370.725854 15.9516 BFGS: 373 16:13:49 -371.388433 15.9129 BFGS: 374 16:13:49 -372.052693 15.9972 BFGS: 375 16:13:49 -372.713483 16.1836 BFGS: 376 16:13:49 -373.368889 16.4185 BFGS: 377 16:13:49 -374.013393 16.6426 BFGS: 378 16:13:49 -374.623525 16.8078 BFGS: 379 16:13:49 -375.208389 16.9041 BFGS: 380 16:13:49 -375.778656 16.9409 BFGS: 381 16:13:49 -376.340688 16.9260 BFGS: 382 16:13:49 -376.902613 16.8765 BFGS: 383 16:13:49 -377.467237 16.8044 BFGS: 384 16:13:49 -378.035043 16.7179 BFGS: 385 16:13:49 -378.606513 16.6193 BFGS: 386 16:13:49 -379.183112 16.5082 BFGS: 387 16:13:49 -379.768778 16.3834 BFGS: 388 16:13:49 -380.369012 16.2425 BFGS: 389 16:13:49 -380.992995 16.0853 BFGS: 390 16:13:49 -381.654256 15.9100 BFGS: 391 16:13:49 -382.336058 15.7277 BFGS: 392 16:13:50 -383.005717 15.5400 BFGS: 393 16:13:50 -383.662214 15.3657 BFGS: 394 16:13:50 -384.300901 15.1810 BFGS: 395 16:13:50 -384.915126 14.9846 BFGS: 396 16:13:50 -385.498040 14.7742 BFGS: 397 16:13:50 -386.045789 14.5405 BFGS: 398 16:13:50 -386.557264 14.2938 BFGS: 399 16:13:50 -387.036199 14.0435 BFGS: 400 16:13:50 -387.486836 13.7911 BFGS: 401 16:13:50 -387.915389 13.5407 BFGS: 402 16:13:50 -388.328869 13.2958 BFGS: 403 16:13:50 -388.737947 13.0540 BFGS: 404 16:13:50 -389.150461 12.8180 BFGS: 405 16:13:50 -389.572141 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-430.610049 3.4436 BFGS: 510 16:13:56 -430.679217 3.2698 BFGS: 511 16:13:56 -430.755903 3.0907 BFGS: 512 16:13:56 -430.843090 2.8968 BFGS: 513 16:13:56 -430.935141 2.6855 BFGS: 514 16:13:56 -431.003906 2.5355 BFGS: 515 16:13:56 -431.040864 2.4584 BFGS: 516 16:13:56 -431.076807 2.3629 BFGS: 517 16:13:56 -431.100607 2.2839 BFGS: 518 16:13:57 -431.118134 2.2218 BFGS: 519 16:13:57 -431.130561 2.1983 BFGS: 520 16:13:57 -431.142370 2.1912 BFGS: 521 16:13:57 -431.156045 2.2049 BFGS: 522 16:13:57 -431.179702 2.2208 BFGS: 523 16:13:57 -431.215277 2.2311 BFGS: 524 16:13:57 -431.271103 2.1993 BFGS: 525 16:13:57 -431.329586 2.1345 BFGS: 526 16:13:57 -431.387848 2.0532 BFGS: 527 16:13:57 -431.445792 1.9779 BFGS: 528 16:13:57 -431.500505 1.9224 BFGS: 529 16:13:57 -431.554812 1.8843 BFGS: 530 16:13:57 -431.608713 1.8608 BFGS: 531 16:13:57 -431.663577 1.8508 BFGS: 532 16:13:57 -431.718767 1.8386 BFGS: 533 16:13:57 -431.774861 1.8306 BFGS: 534 16:13:57 -431.830349 1.8194 BFGS: 535 16:13:57 -431.886716 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720 16:14:07 -452.308597 4.0224 BFGS: 721 16:14:07 -452.308602 4.0245 BFGS: 722 16:14:07 -452.308606 4.0267 BFGS: 723 16:14:07 -452.308609 4.0281 BFGS: 724 16:14:07 -452.308610 4.0289 BFGS: 725 16:14:07 -452.308611 4.0292 BFGS: 726 16:14:07 -452.308611 4.0295 BFGS: 727 16:14:07 -452.308611 4.0298 BFGS: 728 16:14:07 -452.308612 4.0302 BFGS: 729 16:14:08 -452.308612 4.0305 BFGS: 730 16:14:08 -452.308612 4.0308 BFGS: 731 16:14:08 -452.308612 4.0310 BFGS: 732 16:14:08 -452.308612 4.0312 BFGS: 733 16:14:08 -452.308612 4.0312 BFGS: 734 16:14:08 -452.308612 4.0313 BFGS: 735 16:14:08 -452.308612 4.0313 BFGS: 736 16:14:08 -452.308612 4.0312 BFGS: 737 16:14:08 -452.308612 4.0312 BFGS: 738 16:14:08 -452.308612 4.0312 BFGS: 739 16:14:08 -452.308612 4.0312 BFGS: 740 16:14:08 -452.308612 4.0312 BFGS: 741 16:14:08 -452.308612 4.0312 BFGS: 742 16:14:08 -452.308612 4.0312 BFGS: 743 16:14:08 -452.308612 4.0312 BFGS: 744 16:14:08 -452.308612 4.0312 BFGS: 745 16:14:08 -452.308612 4.0312 BFGS: 746 16:14:08 -452.308612 4.0312 BFGS: 747 16:14:09 -452.308612 4.0313 BFGS: 748 16:14:09 -452.308613 4.0315 BFGS: 749 16:14:09 -452.308613 4.0315 BFGS: 750 16:14:09 -452.308613 4.0315 BFGS: 751 16:14:09 -452.308613 4.0315 BFGS: 752 16:14:09 -452.308613 4.0314 BFGS: 753 16:14:09 -452.308613 4.0313 BFGS: 754 16:14:09 -452.308613 4.0312 BFGS: 755 16:14:09 -452.308613 4.0312 BFGS: 756 16:14:09 -452.308613 4.0312 BFGS: 757 16:14:09 -452.308613 4.0312 BFGS: 758 16:14:09 -452.308613 4.0312 BFGS: 759 16:14:09 -452.308613 4.0312 BFGS: 760 16:14:09 -452.308613 4.0312 BFGS: 761 16:14:09 -452.308613 4.0313 BFGS: 762 16:14:09 -452.308613 4.0314 BFGS: 763 16:14:09 -452.308613 4.0315 BFGS: 764 16:14:09 -452.308614 4.0316 BFGS: 765 16:14:09 -452.308615 4.0318 BFGS: 766 16:14:10 -452.308618 4.0322 BFGS: 767 16:14:10 -452.308625 4.0327 BFGS: 768 16:14:10 -452.308645 4.0336 BFGS: 769 16:14:10 -452.308696 4.0349 BFGS: 770 16:14:10 -452.308831 4.0370 BFGS: 771 16:14:10 -452.309182 4.0403 BFGS: 772 16:14:10 -452.310101 4.0451 BFGS: 773 16:14:10 -452.312503 4.0522 BFGS: 774 16:14:10 -452.318807 4.0615 BFGS: 775 16:14:10 -452.335180 4.0698 BFGS: 776 16:14:10 -452.376282 4.0726 BFGS: 777 16:14:10 -452.457892 4.0484 BFGS: 778 16:14:10 -452.555390 4.0095 BFGS: 779 16:14:10 -452.679870 3.9301 BFGS: 780 16:14:10 -452.825370 3.8190 BFGS: 781 16:14:10 -452.993642 3.6698 BFGS: 782 16:14:10 -453.198022 3.4659 BFGS: 783 16:14:10 -453.418708 3.1986 BFGS: 784 16:14:10 -453.676678 2.8285 BFGS: 785 16:14:11 -453.901838 2.4524 BFGS: 786 16:14:11 -454.102097 2.0638 BFGS: 787 16:14:11 -454.270906 1.6827 BFGS: 788 16:14:11 -454.407009 1.3126 BFGS: 789 16:14:11 -454.507355 1.0851 BFGS: 790 16:14:11 -454.564055 1.0753 BFGS: 791 16:14:11 -454.579114 1.0520 BFGS: 792 16:14:11 -454.580747 1.0349 BFGS: 793 16:14:11 -454.582072 1.0232 BFGS: 794 16:14:11 -454.582362 1.0122 BFGS: 795 16:14:11 -454.582553 1.0153 BFGS: 796 16:14:11 -454.582712 1.0199 BFGS: 797 16:14:11 -454.582759 1.0209 BFGS: 798 16:14:11 -454.582809 1.0205 BFGS: 799 16:14:11 -454.582825 1.0194 BFGS: 800 16:14:11 -454.582878 1.0151 BFGS: 801 16:14:11 -454.582962 1.0100 BFGS: 802 16:14:12 -454.583206 0.9999 BFGS: 803 16:14:12 -454.583796 0.9832 BFGS: 804 16:14:12 -454.585347 0.9534 BFGS: 805 16:14:12 -454.589279 0.9311 BFGS: 806 16:14:12 -454.599108 0.9096 BFGS: 807 16:14:12 -454.622019 0.8405 BFGS: 808 16:14:12 -454.667664 0.6679 BFGS: 809 16:14:12 -454.731893 0.4644 BFGS: 810 16:14:12 -454.779316 0.2935 BFGS: 811 16:14:12 -454.796586 0.1792 BFGS: 812 16:14:12 -454.798012 0.1787 BFGS: 813 16:14:12 -454.798092 0.1768 BFGS: 814 16:14:12 -454.798110 0.1761 BFGS: 815 16:14:12 -454.798122 0.1754 BFGS: 816 16:14:12 -454.798127 0.1750 BFGS: 817 16:14:12 -454.798129 0.1747 BFGS: 818 16:14:12 -454.798130 0.1746 BFGS: 819 16:14:13 -454.798131 0.1745 BFGS: 820 16:14:13 -454.798131 0.1745 BFGS: 821 16:14:13 -454.798134 0.1743 BFGS: 822 16:14:13 -454.798139 0.1741 BFGS: 823 16:14:13 -454.798153 0.1735 BFGS: 824 16:14:13 -454.798187 0.1721 BFGS: 825 16:14:13 -454.798276 0.1688 BFGS: 826 16:14:13 -454.798502 0.1612 BFGS: 827 16:14:13 -454.799039 0.1437 BFGS: 828 16:14:13 -454.800141 0.1361 BFGS: 829 16:14:13 -454.801913 0.1176 BFGS: 830 16:14:13 -454.803429 0.0606 BFGS: 831 16:14:13 -454.803971 0.0221 BFGS: 832 16:14:13 -454.804035 0.0125 BFGS: 833 16:14:13 -454.804038 0.0133 BFGS: 834 16:14:14 -454.804039 0.0134 BFGS: 835 16:14:14 -454.804039 0.0139 BFGS: 836 16:14:14 -454.804039 0.0141 BFGS: 837 16:14:14 -454.804040 0.0145 BFGS: 838 16:14:14 -454.804041 0.0147 BFGS: 839 16:14:14 -454.804044 0.0148 BFGS: 840 16:14:14 -454.804051 0.0144 BFGS: 841 16:14:14 -454.804066 0.0178 BFGS: 842 16:14:14 -454.804094 0.0199 BFGS: 843 16:14:14 -454.804100 0.0125 BFGS: 844 16:14:14 -454.804126 0.0090 BFGS: 845 16:14:14 -454.804131 0.0038 BFGS: 846 16:14:14 -454.804132 0.0004 BFGS: 847 16:14:14 -454.804132 0.0001 BFGS: 848 16:14:14 -454.804132 0.0001 BFGS: 849 16:14:14 -454.804132 0.0000 BFGS: 850 16:14:14 -454.804132 0.0000 BFGS: 851 16:14:14 -454.804132 0.0000 BFGS: 852 16:14:14 -454.804132 0.0000 BFGS: 853 16:14:15 -454.804132 0.0000 BFGS: 854 16:14:15 -454.804132 0.0000 BFGS: 855 16:14:15 -454.804132 0.0000 BFGS: 856 16:14:15 -454.804132 0.0000 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 16:14:19 -139.426241 3.2258 BFGS: 1 16:14:19 -139.868158 3.2153 BFGS: 2 16:14:19 -140.345990 3.2033 BFGS: 3 16:14:19 -140.822023 3.1908 BFGS: 4 16:14:19 -141.296166 3.1778 BFGS: 5 16:14:19 -141.768326 3.1642 BFGS: 6 16:14:19 -142.238408 3.1501 BFGS: 7 16:14:19 -142.706317 3.1353 BFGS: 8 16:14:19 -143.171956 3.1199 BFGS: 9 16:14:19 -143.635224 3.1039 BFGS: 10 16:14:19 -144.096022 3.0872 BFGS: 11 16:14:19 -144.554247 3.0698 BFGS: 12 16:14:19 -145.009795 3.0518 BFGS: 13 16:14:19 -145.462559 3.0330 BFGS: 14 16:14:19 -145.912432 3.0135 BFGS: 15 16:14:19 -146.360551 3.0074 BFGS: 16 16:14:19 -146.808362 2.9941 BFGS: 17 16:14:19 -147.252751 2.9725 BFGS: 18 16:14:19 -147.693829 2.9516 BFGS: 19 16:14:19 -148.131487 2.9290 BFGS: 20 16:14:19 -148.565539 2.9051 BFGS: 21 16:14:19 -148.995888 2.8804 BFGS: 22 16:14:19 -149.422415 2.8547 BFGS: 23 16:14:19 -149.844993 2.8282 BFGS: 24 16:14:19 -150.263493 2.8007 BFGS: 25 16:14:19 -150.677781 2.7724 BFGS: 26 16:14:20 -151.087722 2.7431 BFGS: 27 16:14:20 -151.493174 2.7129 BFGS: 28 16:14:20 -151.893995 2.6817 BFGS: 29 16:14:20 -152.290038 2.6495 BFGS: 30 16:14:20 -152.681155 2.6163 BFGS: 31 16:14:20 -153.067193 2.5821 BFGS: 32 16:14:20 -153.447996 2.5468 BFGS: 33 16:14:20 -153.823407 2.5104 BFGS: 34 16:14:20 -154.193264 2.4730 BFGS: 35 16:14:20 -154.557401 2.4345 BFGS: 36 16:14:20 -154.915651 2.3948 BFGS: 37 16:14:20 -155.267863 2.3543 BFGS: 38 16:14:20 -155.613843 2.3123 BFGS: 39 16:14:20 -155.953411 2.2691 BFGS: 40 16:14:20 -156.286385 2.2247 BFGS: 41 16:14:20 -156.612579 2.1790 BFGS: 42 16:14:20 -156.931805 2.1320 BFGS: 43 16:14:20 -157.243870 2.0838 BFGS: 44 16:14:20 -157.548576 2.0342 BFGS: 45 16:14:20 -157.845724 1.9833 BFGS: 46 16:14:20 -158.135110 1.9310 BFGS: 47 16:14:20 -158.416525 1.8773 BFGS: 48 16:14:20 -158.689757 1.8221 BFGS: 49 16:14:20 -158.954608 1.7663 BFGS: 50 16:14:20 -159.210973 1.7085 BFGS: 51 16:14:20 -159.458514 1.6491 BFGS: 52 16:14:21 -159.696976 1.5880 BFGS: 53 16:14:21 -159.926133 1.5253 BFGS: 54 16:14:21 -160.145749 1.4610 BFGS: 55 16:14:21 -160.355585 1.3951 BFGS: 56 16:14:21 -160.555395 1.3275 BFGS: 57 16:14:21 -160.744929 1.2582 BFGS: 58 16:14:21 -160.923935 1.1872 BFGS: 59 16:14:21 -161.092155 1.1145 BFGS: 60 16:14:21 -161.249326 1.0400 BFGS: 61 16:14:21 -161.395185 0.9637 BFGS: 62 16:14:21 -161.529461 0.8855 BFGS: 63 16:14:21 -161.651882 0.8055 BFGS: 64 16:14:21 -161.762224 0.7240 BFGS: 65 16:14:21 -161.860218 0.6404 BFGS: 66 16:14:21 -161.945522 0.5547 BFGS: 67 16:14:21 -162.017856 0.4670 BFGS: 68 16:14:21 -162.076939 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3.6089 BFGS: 411 16:14:36 -387.398821 3.8558 BFGS: 412 16:14:36 -387.769401 4.0730 BFGS: 413 16:14:36 -388.136737 4.3383 BFGS: 414 16:14:36 -388.509569 4.6246 BFGS: 415 16:14:36 -388.897108 4.8801 BFGS: 416 16:14:36 -389.304554 5.1001 BFGS: 417 16:14:36 -389.706333 5.2691 BFGS: 418 16:14:36 -390.093221 5.3857 BFGS: 419 16:14:36 -390.470292 5.4556 BFGS: 420 16:14:36 -390.841301 5.4831 BFGS: 421 16:14:36 -391.208261 5.4715 BFGS: 422 16:14:36 -391.572258 5.4215 BFGS: 423 16:14:36 -391.933987 5.3346 BFGS: 424 16:14:36 -392.292959 5.2096 BFGS: 425 16:14:37 -392.648167 5.0476 BFGS: 426 16:14:37 -392.998996 4.8460 BFGS: 427 16:14:37 -393.343842 4.6044 BFGS: 428 16:14:37 -393.682323 4.3218 BFGS: 429 16:14:37 -394.014449 3.9998 BFGS: 430 16:14:37 -394.340841 3.9701 BFGS: 431 16:14:37 -394.662716 4.0567 BFGS: 432 16:14:37 -394.982143 4.1580 BFGS: 433 16:14:37 -395.302354 4.2809 BFGS: 434 16:14:37 -395.627989 4.4395 BFGS: 435 16:14:37 -395.964416 4.6193 BFGS: 436 16:14:37 -396.319177 4.8258 BFGS: 437 16:14:37 -396.702798 5.0363 BFGS: 438 16:14:37 -397.109591 5.1959 BFGS: 439 16:14:37 -397.494636 5.1920 BFGS: 440 16:14:37 -397.872504 4.9896 BFGS: 441 16:14:37 -398.259554 4.9505 BFGS: 442 16:14:37 -398.658438 5.3184 BFGS: 443 16:14:37 -399.005764 5.4182 BFGS: 444 16:14:37 -399.329763 5.3160 BFGS: 445 16:14:38 -399.642740 5.1126 BFGS: 446 16:14:38 -399.954622 4.8242 BFGS: 447 16:14:38 -400.259555 4.5266 BFGS: 448 16:14:38 -400.567367 4.1723 BFGS: 449 16:14:38 -400.865843 3.8807 BFGS: 450 16:14:38 -401.172110 3.5264 BFGS: 451 16:14:38 -401.475053 3.2646 BFGS: 452 16:14:38 -401.786295 2.9924 BFGS: 453 16:14:38 -402.107887 3.0783 BFGS: 454 16:14:38 -402.434817 3.2741 BFGS: 455 16:14:38 -402.771996 3.4530 BFGS: 456 16:14:38 -403.111141 3.6064 BFGS: 457 16:14:38 -403.454801 3.7307 BFGS: 458 16:14:38 -403.795660 3.8193 BFGS: 459 16:14:38 -404.135614 3.8671 BFGS: 460 16:14:38 -404.470789 3.8710 BFGS: 461 16:14:38 -404.805983 3.8327 BFGS: 462 16:14:38 -405.141379 3.7534 BFGS: 463 16:14:38 -405.479602 3.7612 BFGS: 464 16:14:38 -405.821588 3.8266 BFGS: 465 16:14:39 -406.168283 3.8434 BFGS: 466 16:14:39 -406.515525 3.8285 BFGS: 467 16:14:39 -406.852371 3.7709 BFGS: 468 16:14:39 -407.182425 3.6795 BFGS: 469 16:14:39 -407.507804 3.5699 BFGS: 470 16:14:39 -407.832492 3.4835 BFGS: 471 16:14:39 -408.158754 4.0532 BFGS: 472 16:14:39 -408.488677 4.6438 BFGS: 473 16:14:39 -408.825552 5.2548 BFGS: 474 16:14:39 -409.165561 5.8818 BFGS: 475 16:14:39 -409.500374 6.4893 BFGS: 476 16:14:39 -409.828505 7.0792 BFGS: 477 16:14:39 -410.154170 7.6397 BFGS: 478 16:14:39 -410.476371 8.1775 BFGS: 479 16:14:39 -410.799862 8.6772 BFGS: 480 16:14:39 -411.121114 9.1605 BFGS: 481 16:14:39 -411.445305 9.5929 BFGS: 482 16:14:39 -411.765188 10.0153 BFGS: 483 16:14:39 -412.092638 10.3642 BFGS: 484 16:14:39 -412.418051 10.7269 BFGS: 485 16:14:40 -412.765599 10.9755 BFGS: 486 16:14:40 -413.123693 11.2981 BFGS: 487 16:14:40 -413.488013 11.4527 BFGS: 488 16:14:40 -413.851159 11.6978 BFGS: 489 16:14:40 -414.211198 11.7772 BFGS: 490 16:14:40 -414.572413 11.9279 BFGS: 491 16:14:40 -414.928840 11.9634 BFGS: 492 16:14:40 -415.289193 12.0233 BFGS: 493 16:14:40 -415.643626 12.0121 BFGS: 494 16:14:40 -416.000405 11.9898 BFGS: 495 16:14:40 -416.353636 11.9373 BFGS: 496 16:14:40 -416.706654 11.8634 BFGS: 497 16:14:40 -417.057550 11.7761 BFGS: 498 16:14:40 -417.407205 11.6683 BFGS: 499 16:14:40 -417.755289 11.5582 BFGS: 500 16:14:40 -418.101113 11.4356 BFGS: 501 16:14:40 -418.444621 11.3101 BFGS: 502 16:14:40 -418.784512 11.1858 BFGS: 503 16:14:40 -419.120576 11.0353 BFGS: 504 16:14:41 -419.454035 10.8357 BFGS: 505 16:14:41 -419.785044 10.5620 BFGS: 506 16:14:41 -420.121396 10.1523 BFGS: 507 16:14:41 -420.431768 9.6189 BFGS: 508 16:14:41 -420.752338 8.9309 BFGS: 509 16:14:41 -421.042858 8.4503 BFGS: 510 16:14:41 -421.345564 8.1308 BFGS: 511 16:14:41 -421.624783 8.3131 BFGS: 512 16:14:41 -421.814056 8.3069 BFGS: 513 16:14:41 -422.037671 9.0565 BFGS: 514 16:14:41 -422.303762 9.6677 BFGS: 515 16:14:41 -422.608548 9.8117 BFGS: 516 16:14:41 -422.943639 9.8512 BFGS: 517 16:14:41 -423.287945 9.2978 BFGS: 518 16:14:41 -423.591596 8.6791 BFGS: 519 16:14:41 -423.899437 7.9428 BFGS: 520 16:14:41 -424.206225 7.2624 BFGS: 521 16:14:41 -424.523381 6.6152 BFGS: 522 16:14:41 -424.851439 6.0077 BFGS: 523 16:14:41 -425.193958 5.4260 BFGS: 524 16:14:42 -425.553062 4.9116 BFGS: 525 16:14:42 -425.924162 4.5346 BFGS: 526 16:14:42 -426.313556 4.0070 BFGS: 527 16:14:42 -426.712967 3.3183 BFGS: 528 16:14:42 -427.060790 2.7991 BFGS: 529 16:14:42 -427.342993 2.5181 BFGS: 530 16:14:42 -427.590948 2.3324 BFGS: 531 16:14:42 -427.819675 2.2091 BFGS: 532 16:14:42 -428.037470 2.1151 BFGS: 533 16:14:42 -428.248836 2.0349 BFGS: 534 16:14:42 -428.457563 1.9332 BFGS: 535 16:14:42 -428.627511 1.8007 BFGS: 536 16:14:42 -428.743681 1.6445 BFGS: 537 16:14:42 -428.838655 1.4799 BFGS: 538 16:14:42 -428.916471 1.4536 BFGS: 539 16:14:42 -429.014337 1.3509 BFGS: 540 16:14:43 -429.134226 1.3870 BFGS: 541 16:14:43 -429.266193 1.6648 BFGS: 542 16:14:43 -429.372576 1.6719 BFGS: 543 16:14:43 -429.453363 1.4606 BFGS: 544 16:14:43 -429.516275 1.1713 BFGS: 545 16:14:43 -429.566424 0.8972 BFGS: 546 16:14:43 -429.606042 0.9148 BFGS: 547 16:14:43 -429.638567 0.9808 BFGS: 548 16:14:43 -429.666891 1.0075 BFGS: 549 16:14:43 -429.697949 0.9925 BFGS: 550 16:14:43 -429.725815 0.9283 BFGS: 551 16:14:43 -429.748687 0.8366 BFGS: 552 16:14:43 -429.766512 0.7581 BFGS: 553 16:14:44 -429.787921 0.6357 BFGS: 554 16:14:44 -429.807631 0.5288 BFGS: 555 16:14:44 -429.830333 0.5038 BFGS: 556 16:14:44 -429.848848 0.4699 BFGS: 557 16:14:44 -429.869429 0.4404 BFGS: 558 16:14:44 -429.885478 0.3717 BFGS: 559 16:14:44 -429.902212 0.3298 BFGS: 560 16:14:44 -429.914114 0.3523 BFGS: 561 16:14:44 -429.929761 0.3936 BFGS: 562 16:14:44 -429.942220 0.3733 BFGS: 563 16:14:44 -429.959578 0.3174 BFGS: 564 16:14:44 -429.968886 0.2711 BFGS: 565 16:14:44 -429.978961 0.2560 BFGS: 566 16:14:44 -429.986064 0.2505 BFGS: 567 16:14:44 -429.992139 0.3022 BFGS: 568 16:14:44 -429.997184 0.3618 BFGS: 569 16:14:44 -430.003047 0.4382 BFGS: 570 16:14:44 -430.011355 0.5543 BFGS: 571 16:14:44 -430.026965 0.8191 BFGS: 572 16:14:45 -430.044986 1.1671 BFGS: 573 16:14:45 -430.077769 1.5697 BFGS: 574 16:14:45 -430.132467 2.0296 BFGS: 575 16:14:45 -430.214749 2.5474 BFGS: 576 16:14:45 -430.328711 3.1026 BFGS: 577 16:14:45 -430.476990 3.6918 BFGS: 578 16:14:45 -430.660700 4.3034 BFGS: 579 16:14:45 -430.880280 4.9267 BFGS: 580 16:14:45 -431.131970 5.5465 BFGS: 581 16:14:45 -431.408757 6.1529 BFGS: 582 16:14:45 -431.697206 6.7169 BFGS: 583 16:14:45 -431.981651 7.2163 BFGS: 584 16:14:45 -432.326102 7.6148 BFGS: 585 16:14:45 -432.634831 7.8913 BFGS: 586 16:14:45 -433.030730 8.0456 BFGS: 587 16:14:45 -433.424257 8.0924 BFGS: 588 16:14:45 -433.829704 8.0099 BFGS: 589 16:14:45 -434.238500 7.8243 BFGS: 590 16:14:45 -434.648616 7.5233 BFGS: 591 16:14:45 -435.056807 7.1243 BFGS: 592 16:14:46 -435.458456 6.6208 BFGS: 593 16:14:46 -435.850762 6.0289 BFGS: 594 16:14:46 -436.229881 5.3669 BFGS: 595 16:14:46 -436.593574 4.6591 BFGS: 596 16:14:46 -436.938936 3.9677 BFGS: 597 16:14:46 -437.264555 3.9148 BFGS: 598 16:14:46 -437.568714 3.8125 BFGS: 599 16:14:46 -437.851068 3.6582 BFGS: 600 16:14:46 -438.111273 3.4924 BFGS: 601 16:14:46 -438.348880 3.4635 BFGS: 602 16:14:46 -438.568852 3.3938 BFGS: 603 16:14:46 -438.750802 3.2931 BFGS: 604 16:14:46 -438.900405 3.2132 BFGS: 605 16:14:46 -439.035342 3.2090 BFGS: 606 16:14:46 -439.165415 3.2044 BFGS: 607 16:14:46 -439.293964 3.1978 BFGS: 608 16:14:46 -439.422587 3.1922 BFGS: 609 16:14:46 -439.551072 3.3561 BFGS: 610 16:14:46 -439.679491 3.5165 BFGS: 611 16:14:47 -439.807360 3.6310 BFGS: 612 16:14:47 -439.934121 3.6963 BFGS: 613 16:14:47 -440.059136 3.7126 BFGS: 614 16:14:47 -440.182455 3.6816 BFGS: 615 16:14:47 -440.304218 3.6068 BFGS: 616 16:14:47 -440.424998 3.4926 BFGS: 617 16:14:47 -440.545495 3.3441 BFGS: 618 16:14:47 -440.667007 3.1681 BFGS: 619 16:14:47 -440.791305 3.1075 BFGS: 620 16:14:47 -440.919942 3.0930 BFGS: 621 16:14:47 -441.055637 3.0827 BFGS: 622 16:14:47 -441.199091 3.0706 BFGS: 623 16:14:47 -441.354142 3.0702 BFGS: 624 16:14:47 -441.519279 3.0678 BFGS: 625 16:14:47 -441.701153 3.0912 BFGS: 626 16:14:47 -441.893528 3.1112 BFGS: 627 16:14:47 -442.110672 3.1870 BFGS: 628 16:14:47 -442.341958 3.2516 BFGS: 629 16:14:47 -442.637895 3.4725 BFGS: 630 16:14:48 -442.864529 3.5404 BFGS: 631 16:14:48 -443.056026 3.6368 BFGS: 632 16:14:48 -443.245556 3.5719 BFGS: 633 16:14:48 -443.356731 3.5171 BFGS: 634 16:14:48 -443.400200 3.3708 BFGS: 635 16:14:48 -443.432006 3.2765 BFGS: 636 16:14:48 -443.471916 3.0845 BFGS: 637 16:14:48 -443.520605 2.8692 BFGS: 638 16:14:48 -443.572050 2.6776 BFGS: 639 16:14:48 -443.620708 2.5819 BFGS: 640 16:14:48 -443.662487 2.5851 BFGS: 641 16:14:48 -443.701991 2.6663 BFGS: 642 16:14:48 -443.751030 2.8255 BFGS: 643 16:14:48 -443.804745 3.0192 BFGS: 644 16:14:48 -443.855299 3.1599 BFGS: 645 16:14:48 -443.899924 3.1792 BFGS: 646 16:14:48 -443.944119 3.0610 BFGS: 647 16:14:48 -443.995047 2.8068 BFGS: 648 16:14:48 -444.052860 2.4441 BFGS: 649 16:14:49 -444.108621 2.0940 BFGS: 650 16:14:49 -444.161653 1.8614 BFGS: 651 16:14:49 -444.217140 1.7446 BFGS: 652 16:14:49 -444.271523 1.7445 BFGS: 653 16:14:49 -444.333426 1.7784 BFGS: 654 16:14:49 -444.412553 1.7614 BFGS: 655 16:14:49 -444.509156 1.6705 BFGS: 656 16:14:49 -444.608825 1.5009 BFGS: 657 16:14:49 -444.683747 1.3036 BFGS: 658 16:14:49 -444.730697 1.1319 BFGS: 659 16:14:49 -444.767231 0.9895 BFGS: 660 16:14:49 -444.805952 0.8455 BFGS: 661 16:14:49 -444.843484 0.7068 BFGS: 662 16:14:49 -444.871331 0.6008 BFGS: 663 16:14:49 -444.886867 0.5364 BFGS: 664 16:14:49 -444.895973 0.5089 BFGS: 665 16:14:49 -444.906487 0.4373 BFGS: 666 16:14:49 -444.920033 0.3940 BFGS: 667 16:14:49 -444.932049 0.3144 BFGS: 668 16:14:50 -444.938962 0.2683 BFGS: 669 16:14:50 -444.942467 0.2002 BFGS: 670 16:14:50 -444.944894 0.1858 BFGS: 671 16:14:50 -444.947161 0.1662 BFGS: 672 16:14:50 -444.949414 0.1599 BFGS: 673 16:14:50 -444.952198 0.1912 BFGS: 674 16:14:50 -444.955174 0.2011 BFGS: 675 16:14:50 -444.957863 0.1892 BFGS: 676 16:14:50 -444.959582 0.1638 BFGS: 677 16:14:50 -444.960665 0.1391 BFGS: 678 16:14:50 -444.961466 0.1281 BFGS: 679 16:14:50 -444.962071 0.1302 BFGS: 680 16:14:50 -444.962464 0.1259 BFGS: 681 16:14:50 -444.962723 0.1200 BFGS: 682 16:14:50 -444.962982 0.1133 BFGS: 683 16:14:50 -444.963307 0.1165 BFGS: 684 16:14:50 -444.963711 0.1267 BFGS: 685 16:14:50 -444.964121 0.1326 BFGS: 686 16:14:50 -444.964484 0.1480 BFGS: 687 16:14:51 -444.964839 0.1661 BFGS: 688 16:14:51 -444.965301 0.1841 BFGS: 689 16:14:51 -444.965964 0.2036 BFGS: 690 16:14:51 -444.966766 0.2103 BFGS: 691 16:14:51 -444.967487 0.1995 BFGS: 692 16:14:51 -444.968045 0.1794 BFGS: 693 16:14:51 -444.968430 0.1656 BFGS: 694 16:14:51 -444.968930 0.1452 BFGS: 695 16:14:51 -444.969310 0.1172 BFGS: 696 16:14:51 -444.969576 0.1096 BFGS: 697 16:14:51 -444.969723 0.1215 BFGS: 698 16:14:51 -444.969873 0.1391 BFGS: 699 16:14:51 -444.970132 0.1579 BFGS: 700 16:14:51 -444.970580 0.1823 BFGS: 701 16:14:51 -444.971113 0.1922 BFGS: 702 16:14:51 -444.972861 0.1511 BFGS: 703 16:14:51 -444.973286 0.1210 BFGS: 704 16:14:52 -444.973550 0.1067 BFGS: 705 16:14:52 -444.973702 0.1073 BFGS: 706 16:14:52 -444.973748 0.1114 BFGS: 707 16:14:52 -444.973773 0.1153 BFGS: 708 16:14:52 -444.973791 0.1185 BFGS: 709 16:14:52 -444.973801 0.1198 BFGS: 710 16:14:52 -444.973809 0.1198 BFGS: 711 16:14:52 -444.973813 0.1191 BFGS: 712 16:14:52 -444.973815 0.1182 BFGS: 713 16:14:52 -444.973816 0.1176 BFGS: 714 16:14:52 -444.973817 0.1172 BFGS: 715 16:14:52 -444.973817 0.1171 BFGS: 716 16:14:52 -444.973818 0.1172 BFGS: 717 16:14:52 -444.973818 0.1172 BFGS: 718 16:14:52 -444.973818 0.1174 BFGS: 719 16:14:52 -444.973818 0.1174 BFGS: 720 16:14:52 -444.973818 0.1174 BFGS: 721 16:14:52 -444.973818 0.1174 BFGS: 722 16:14:52 -444.973818 0.1174 BFGS: 723 16:14:53 -444.973818 0.1174 BFGS: 724 16:14:53 -444.973818 0.1173 BFGS: 725 16:14:53 -444.973818 0.1173 BFGS: 726 16:14:53 -444.973818 0.1172 BFGS: 727 16:14:53 -444.973818 0.1170 BFGS: 728 16:14:53 -444.973819 0.1166 BFGS: 729 16:14:53 -444.973821 0.1161 BFGS: 730 16:14:53 -444.973826 0.1151 BFGS: 731 16:14:53 -444.973838 0.1135 BFGS: 732 16:14:53 -444.973870 0.1107 BFGS: 733 16:14:53 -444.973951 0.1060 BFGS: 734 16:14:53 -444.974156 0.1132 BFGS: 735 16:14:53 -444.974667 0.1251 BFGS: 736 16:14:53 -444.975891 0.1444 BFGS: 737 16:14:53 -444.978545 0.1828 BFGS: 738 16:14:53 -444.983123 0.1939 BFGS: 739 16:14:53 -444.988148 0.1414 BFGS: 740 16:14:53 -444.990875 0.0748 BFGS: 741 16:14:53 -444.991469 0.0309 BFGS: 742 16:14:54 -444.991530 0.0108 BFGS: 743 16:14:54 -444.991539 0.0034 BFGS: 744 16:14:54 -444.991542 0.0009 BFGS: 745 16:14:54 -444.991542 0.0002 BFGS: 746 16:14:54 -444.991542 0.0001 BFGS: 747 16:14:54 -444.991542 0.0000 BFGS: 748 16:14:54 -444.991542 0.0000 BFGS: 749 16:14:54 -444.991542 0.0000 BFGS: 750 16:14:54 -444.991542 0.0000 BFGS: 751 16:14:54 -444.991542 0.0000 BFGS: 752 16:14:54 -444.991542 0.0000 BFGS: 753 16:14:54 -444.991542 0.0000 BFGS: 754 16:14:54 -444.991542 0.0000 BFGS: 755 16:14:54 -444.991542 0.0000 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