element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP56_156_10a9b9c_10a9b9c 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', 'z49', 'z50', 'z51', 'z52', 'z53', 'z54', 'z55', 'z56'] model type (only 'standard' supported at this time): standard number of parameter sets: 7 Parameter values for parameter set 0: ['3.7979', '22.888912', '0.026782602', '0.81248657', '0.88390301', '0.66963846', '0.95533129', '0.59818772', '0.45535412', '0.38390263', '0.24106999', '0.16961663', '0.57142153', '0.42857239', '0.64286202', '0.35714091', '0.2142926', '0.14285608', '8.6041205e-06', '0.7857118', '0.85714483', '0.92857081', '0.91966687', '0.062472229', '0.70533136', '0.27675907', '0.56249443', '0.77678316', '0.34820992', '0.13392486', '0.49104883', '0.25000082', '0.75000679', '0.67856425', '0.53571163', '0.46428667', '0.32143162', '0.89285667', '0.10715278', '0.035708088', '0.098237818', '0.41966604', '0.52680964', '0.99109859', '0.31252148', '0.20538124', '0.633952', '0.74109809', '0.84825784', '0.96429555', '0.82144938', '0.7142946', '0.60714999', '0.50000536', '0.39285767', '0.28571362', '0.17857318', '0.071433271'] Parameter values for parameter set 1: ['3.7971', '22.890601', '0.84821705', '0.09820444', '0.74106345', '0.2053504', '0.66961953', '0.31247453', '0.56249022', '0.38391896', '0.95535008', '0.49104844', '0.82147068', '0.64286092', '0.71430011', '0.5357168', '0.071436955', '0.4642966', '0.17857678', '0.92857671', '0.28571492', '0.35715266', '0.70536872', '0.91963312', '0.34822136', '0.026796603', '0.13392064', '0.2410646', '0.81249949', '0.45534992', '0.59820566', '1.1140798e-05', '0.57143473', '0.78572274', '0.10715235', '0.89286691', '0.21429846', '0.42857575', '0.32143688', '0.67857734', '0.062489675', '0.1696336', '0.27677876', '0.99104874', '0.41963325', '0.88391927', '0.77677818', '0.63392254', '0.52679623', '0.96429739', '0.39286261', '0.85715702', '0.75001143', '0.60715175', '0.035718195', '0.50001022', '0.14286464', '0.25000986'] Parameter values for parameter set 2: ['3.7978', '22.875138', '0.31249729', '0.59818743', '0.66964164', '0.49107699', '0.7767889', '0.41961772', '0.88396116', '0.99109943', '0.2053474', '0.098203232', '0.28570803', '0.46429557', '0.57141582', '0.071433892', '0.39284155', '0.6428604', '0.17857175', '0.96430174', '0.7500054', '0.85716268', '0.56249781', '0.13391723', '0.24106761', '0.026777804', '0.95532536', '0.34821662', '0.81250907', '0.45539061', '0.70535703', '0.53571106', '0.78572182', '0.9285629', '0.42857195', '0.67856875', '0.32142428', '1.6796052e-05', '0.21428972', '0.10715229', '0.062487162', '0.16963069', '0.2767828', '0.38393113', '0.52678762', '0.63395968', '0.74107518', '0.84820172', '0.91963748', '0.60715167', '0.71429237', '0.50000102', '0.035713554', '0.82143443', '0.14286021', '0.89286516', '0.35714633', '0.25000505'] Parameter values for parameter set 3: ['3.7987', '22.869877', '0.026779211', '0.77678864', '0.8839063', '0.66964238', '0.95532981', '0.56249281', '0.45535178', '0.34821204', '0.24107229', '0.13392363', '0.53571864', '0.64286079', '0.42857371', '0.32142612', '0.21428834', '0.10714835', '0.75000353', '9.6762948e-06', '0.85714232', '0.92856922', '0.91966792', '0.062492129', '0.1696382', '0.27678404', '0.70535843', '0.38392548', '0.59821036', '0.81251394', '0.49106803', '0.67856982', '0.35714805', '0.89285672', '0.25000324', '0.46429636', '0.14285766', '0.035712844', '0.57143257', '0.78571281', '0.3124967', '0.20535477', '0.41963759', '0.098208359', '0.52677924', '0.99109639', '0.63392677', '0.74107563', '0.84823496', '0.82144543', '0.96429568', '0.71429227', '0.60715091', '0.50000903', '0.39285749', '0.28570904', '0.17856963', '0.071431917'] Parameter values for parameter set 4: ['3.7982', '22.874625', '0.026783442', '0.77678493', '0.88391116', '0.70534038', '0.9553384', '0.56249842', '0.45535572', '0.34820959', '0.24107018', '0.13392618', '0.53571107', '0.67856627', '0.42857138', '0.32143073', '0.21429212', '0.1071468', '0.7500042', '6.0370303e-06', '0.85714492', '0.92857', '0.919659', '0.062496023', '0.27678392', '0.16963941', '0.38392577', '0.49107106', '0.81250817', '0.59819568', '0.66964055', '0.57142612', '0.035711486', '0.78571201', '0.14285887', '0.46429287', '0.25000492', '0.89285905', '0.6428564', '0.35714789', '0.31249586', '0.20535585', '0.41963914', '0.098210044', '0.52678586', '0.99108898', '0.63394707', '0.74108989', '0.84822661', '0.82146014', '0.9642948', '0.71429271', '0.60714574', '0.50000319', '0.3928586', '0.28571187', '0.17857105', '0.071431439'] Parameter values for parameter set 5: ['3.7984', '22.871762', '0.38392748', '0.70535724', '0.81248517', '0.88392679', '0.59820968', '0.99105677', '0.49107006', '0.27678592', '0.16963963', '0.06249552', '0.46429259', '0.35714487', '0.96429326', '0.25000252', '0.14285866', '0.57143044', '0.035712639', '0.67856942', '0.78570954', '0.85714592', '0.34821042', '0.026799402', '0.1339266', '0.2410704', '0.4553568', '0.56249691', '0.91964051', '0.77678696', '0.66964017', '0.75000259', '0.10714565', '5.7242283e-06', '0.21429161', '0.64285886', '0.89286001', '0.32142953', '0.53571145', '0.42856994', '0.09820935', '0.20535701', '0.84822537', '0.52678533', '0.3124978', '0.74107088', '0.41964016', '0.63392685', '0.95535696', '0.50000341', '0.82143119', '0.92857149', '0.71429202', '0.60714536', '0.39285774', '0.28570988', '0.1785701', '0.071431439'] Parameter values for parameter set 6: ['3.7981', '22.875095', '0.38392503', '0.70536261', '0.84819894', '0.91962413', '0.59821273', '0.99105213', '0.49106849', '0.27678571', '0.16963995', '0.062493063', '0.46429522', '0.35714793', '0.96429308', '0.25000341', '0.14285843', '0.57142913', '0.035714465', '0.67856554', '0.82142542', '0.89285692', '0.3124969', '0.81250034', '0.098208139', '0.63393111', '0.95536994', '0.74106221', '0.5267848', '0.41963753', '0.20535746', '0.71428633', '0.50000521', '0.39286067', '0.28571147', '0.60714312', '0.17856988', '0.071432255', '0.78570737', '0.92857142', '0.34820899', '0.24107112', '0.13392602', '0.026797226', '0.4553542', '0.56249799', '0.88394368', '0.66964562', '0.77680608', '0.42857316', '0.53571228', '0.32143143', '0.2142916', '0.64285527', '0.10714598', '0.74999989', '6.9668651e-06', '0.85714401'] 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', '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', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.0267826 ] [0. 0. 0.81248657] [0. 0. 0.88390301] [0. 0. 0.66963846] [0. 0. 0.95533129] [0. 0. 0.59818772] [0. 0. 0.45535412] [0. 0. 0.38390263] [0. 0. 0.24106999] [0. 0. 0.16961663] [0.66666667 0.33333333 0.91966687] [0.66666667 0.33333333 0.06247223] [0.66666667 0.33333333 0.70533136] [0.66666667 0.33333333 0.27675907] [0.66666667 0.33333333 0.56249443] [0.66666667 0.33333333 0.77678316] [0.66666667 0.33333333 0.34820992] [0.66666667 0.33333333 0.13392486] [0.66666667 0.33333333 0.49104883] [0.33333333 0.66666667 0.09823782] [0.33333333 0.66666667 0.41966604] [0.33333333 0.66666667 0.52680964] [0.33333333 0.66666667 0.99109859] [0.33333333 0.66666667 0.31252148] [0.33333333 0.66666667 0.20538124] [0.33333333 0.66666667 0.633952 ] [0.33333333 0.66666667 0.74109809] [0.33333333 0.66666667 0.84825784] [0. 0. 0.57142153] [0. 0. 0.42857239] [0. 0. 0.64286202] [0. 0. 0.35714091] [0. 0. 0.2142926 ] [0. 0. 0.14285608] [0. 0. 0. ] [0. 0. 0.7857118 ] [0. 0. 0.85714483] [0. 0. 0.92857081] [0.66666667 0.33333333 0.25000082] [0.66666667 0.33333333 0.75000679] [0.66666667 0.33333333 0.67856425] [0.66666667 0.33333333 0.53571163] [0.66666667 0.33333333 0.46428667] [0.66666667 0.33333333 0.32143162] [0.66666667 0.33333333 0.89285667] [0.66666667 0.33333333 0.10715278] [0.66666667 0.33333333 0.03570809] [0.33333333 0.66666667 0.96429555] [0.33333333 0.66666667 0.82144938] [0.33333333 0.66666667 0.7142946 ] [0.33333333 0.66666667 0.60714999] [0.33333333 0.66666667 0.50000536] [0.33333333 0.66666667 0.39285767] [0.33333333 0.66666667 0.28571362] [0.33333333 0.66666667 0.17857318] [0.33333333 0.66666667 0.07143327]] spacegroup = 156 cell = [[3.7979, 0, 0], [-1.89895, 3.2890778810329, 0], [0, 0, 86.9298]] ========================================= Step Time Energy fmax BFGS: 0 16:12:30 -162.678786 3.2468 BFGS: 1 16:12:30 -163.122290 3.2369 BFGS: 2 16:12:30 -163.599083 3.2262 BFGS: 3 16:12:30 -164.074435 3.2153 BFGS: 4 16:12:30 -164.548261 3.2041 BFGS: 5 16:12:30 -165.020478 3.1927 BFGS: 6 16:12:30 -165.491007 3.1809 BFGS: 7 16:12:30 -165.959770 3.1688 BFGS: 8 16:12:30 -166.426688 3.1563 BFGS: 9 16:12:30 -166.891686 3.1433 BFGS: 10 16:12:30 -167.354689 3.1299 BFGS: 11 16:12:31 -167.815620 3.1161 BFGS: 12 16:12:31 -168.274405 3.1018 BFGS: 13 16:12:31 -168.730966 3.0870 BFGS: 14 16:12:31 -169.185227 3.0717 BFGS: 15 16:12:31 -169.637110 3.0559 BFGS: 16 16:12:31 -170.086535 3.0396 BFGS: 17 16:12:31 -170.533741 3.0228 BFGS: 18 16:12:31 -170.981667 3.0072 BFGS: 19 16:12:31 -171.427727 3.0042 BFGS: 20 16:12:31 -171.870291 2.9858 BFGS: 21 16:12:31 -172.310008 2.9667 BFGS: 22 16:12:31 -172.746900 2.9511 BFGS: 23 16:12:31 -173.180694 2.9315 BFGS: 24 16:12:31 -173.611324 2.9110 BFGS: 25 16:12:31 -174.038724 2.8898 BFGS: 26 16:12:31 -174.462814 2.8679 BFGS: 27 16:12:31 -174.883507 2.8454 BFGS: 28 16:12:31 -175.300711 2.8221 BFGS: 29 16:12:31 -175.714331 2.7982 BFGS: 30 16:12:31 -176.124270 2.7737 BFGS: 31 16:12:31 -176.530428 2.7484 BFGS: 32 16:12:31 -176.932702 2.7224 BFGS: 33 16:12:31 -177.330989 2.6958 BFGS: 34 16:12:31 -177.725183 2.6684 BFGS: 35 16:12:31 -178.115175 2.6403 BFGS: 36 16:12:31 -178.500856 2.6115 BFGS: 37 16:12:32 -178.882115 2.5819 BFGS: 38 16:12:32 -179.258838 2.5516 BFGS: 39 16:12:32 -179.630909 2.5204 BFGS: 40 16:12:32 -179.998213 2.4885 BFGS: 41 16:12:32 -180.360629 2.4558 BFGS: 42 16:12:32 -180.718036 2.4223 BFGS: 43 16:12:32 -181.070323 2.3883 BFGS: 44 16:12:32 -181.417384 2.3533 BFGS: 45 16:12:32 -181.759066 2.3172 BFGS: 46 16:12:32 -182.095234 2.2803 BFGS: 47 16:12:32 -182.425758 2.2425 BFGS: 48 16:12:32 -182.750504 2.2038 BFGS: 49 16:12:32 -183.069338 2.1641 BFGS: 50 16:12:32 -183.382120 2.1236 BFGS: 51 16:12:32 -183.688712 2.0821 BFGS: 52 16:12:32 -183.988970 2.0396 BFGS: 53 16:12:32 -184.282752 1.9962 BFGS: 54 16:12:32 -184.569910 1.9518 BFGS: 55 16:12:32 -184.850296 1.9063 BFGS: 56 16:12:32 -185.123760 1.8599 BFGS: 57 16:12:32 -185.390146 1.8124 BFGS: 58 16:12:32 -185.649378 1.7655 BFGS: 59 16:12:32 -185.901467 1.7167 BFGS: 60 16:12:32 -186.146027 1.6662 BFGS: 61 16:12:33 -186.382869 1.6145 BFGS: 62 16:12:33 -186.611834 1.5617 BFGS: 63 16:12:33 -186.832759 1.5077 BFGS: 64 16:12:33 -187.045476 1.4525 BFGS: 65 16:12:33 -187.249815 1.3963 BFGS: 66 16:12:33 -187.445602 1.3388 BFGS: 67 16:12:33 -187.632663 1.2802 BFGS: 68 16:12:33 -187.810822 1.2203 BFGS: 69 16:12:33 -187.979902 1.1592 BFGS: 70 16:12:33 -188.139721 1.0969 BFGS: 71 16:12:33 -188.290100 1.0334 BFGS: 72 16:12:33 -188.430857 0.9686 BFGS: 73 16:12:33 -188.561807 0.9026 BFGS: 74 16:12:33 -188.682769 0.8353 BFGS: 75 16:12:33 -188.793597 0.7670 BFGS: 76 16:12:33 -188.894132 0.6972 BFGS: 77 16:12:33 -188.984133 0.6260 BFGS: 78 16:12:33 -189.063419 0.5536 BFGS: 79 16:12:33 -189.131815 0.4799 BFGS: 80 16:12:33 -189.189153 0.4050 BFGS: 81 16:12:33 -189.235279 0.3289 BFGS: 82 16:12:33 -189.270056 0.2518 BFGS: 83 16:12:33 -189.293380 0.1737 BFGS: 84 16:12:33 -189.305226 0.0952 BFGS: 85 16:12:34 -189.306941 0.0523 BFGS: 86 16:12:34 -189.307009 0.0525 BFGS: 87 16:12:34 -189.312405 0.0815 BFGS: 88 16:12:34 -189.319229 0.1044 BFGS: 89 16:12:34 -189.327915 0.1290 BFGS: 90 16:12:34 -189.338382 0.1534 BFGS: 91 16:12:34 -189.350686 0.1780 BFGS: 92 16:12:34 -189.364833 0.2027 BFGS: 93 16:12:34 -189.380834 0.2276 BFGS: 94 16:12:34 -189.398690 0.2525 BFGS: 95 16:12:34 -189.418400 0.2775 BFGS: 96 16:12:34 -189.439961 0.3026 BFGS: 97 16:12:34 -189.463372 0.3281 BFGS: 98 16:12:34 -189.488626 0.3542 BFGS: 99 16:12:34 -189.515695 0.3795 BFGS: 100 16:12:34 -189.544709 0.4076 BFGS: 101 16:12:34 -189.575382 0.4325 BFGS: 102 16:12:34 -189.608074 0.4586 BFGS: 103 16:12:34 -189.642558 0.4843 BFGS: 104 16:12:34 -189.678912 0.5103 BFGS: 105 16:12:34 -189.717092 0.5365 BFGS: 106 16:12:34 -189.757102 0.5633 BFGS: 107 16:12:34 -189.798895 0.5895 BFGS: 108 16:12:34 -189.842560 0.6161 BFGS: 109 16:12:35 -189.888027 0.6428 BFGS: 110 16:12:35 -189.935310 0.6695 BFGS: 111 16:12:35 -189.984418 0.6964 BFGS: 112 16:12:35 -190.035338 0.7234 BFGS: 113 16:12:35 -190.088073 0.7506 BFGS: 114 16:12:35 -190.142625 0.7778 BFGS: 115 16:12:35 -190.198995 0.8053 BFGS: 116 16:12:35 -190.257186 0.8328 BFGS: 117 16:12:35 -190.317233 0.8606 BFGS: 118 16:12:35 -190.379161 0.8885 BFGS: 119 16:12:35 -190.442876 0.9166 BFGS: 120 16:12:35 -190.508475 0.9449 BFGS: 121 16:12:35 -190.575865 0.9733 BFGS: 122 16:12:35 -190.645089 1.0018 BFGS: 123 16:12:35 -190.716153 1.0305 BFGS: 124 16:12:35 -190.789070 1.0594 BFGS: 125 16:12:35 -190.863848 1.0884 BFGS: 126 16:12:35 -190.940492 1.1177 BFGS: 127 16:12:35 -191.019010 1.1471 BFGS: 128 16:12:35 -191.099410 1.1767 BFGS: 129 16:12:35 -191.181703 1.2065 BFGS: 130 16:12:35 -191.265896 1.2364 BFGS: 131 16:12:35 -191.352003 1.2666 BFGS: 132 16:12:36 -191.440033 1.2970 BFGS: 133 16:12:36 -191.530000 1.3276 BFGS: 134 16:12:36 -191.621917 1.3585 BFGS: 135 16:12:36 -191.715801 1.3895 BFGS: 136 16:12:36 -191.811667 1.4208 BFGS: 137 16:12:36 -191.909534 1.4523 BFGS: 138 16:12:36 -192.009421 1.4841 BFGS: 139 16:12:36 -192.111349 1.5161 BFGS: 140 16:12:36 -192.215352 1.5488 BFGS: 141 16:12:36 -192.321408 1.5817 BFGS: 142 16:12:36 -192.429608 1.6146 BFGS: 143 16:12:36 -192.540030 1.6485 BFGS: 144 16:12:36 -192.652533 1.6820 BFGS: 145 16:12:36 -192.767393 1.7158 BFGS: 146 16:12:36 -192.884504 1.7503 BFGS: 147 16:12:36 -193.003900 1.7862 BFGS: 148 16:12:36 -193.125628 1.8230 BFGS: 149 16:12:36 -193.249819 1.8592 BFGS: 150 16:12:36 -193.376626 1.8951 BFGS: 151 16:12:36 -193.506067 1.9313 BFGS: 152 16:12:36 -193.638129 1.9679 BFGS: 153 16:12:36 -193.772910 2.0049 BFGS: 154 16:12:36 -193.910520 2.0429 BFGS: 155 16:12:36 -194.051030 2.0818 BFGS: 156 16:12:37 -194.194584 2.1210 BFGS: 157 16:12:37 -194.341366 2.1605 BFGS: 158 16:12:37 -194.491524 2.2007 BFGS: 159 16:12:37 -194.645208 2.2415 BFGS: 160 16:12:37 -194.802629 2.2832 BFGS: 161 16:12:37 -194.964024 2.3258 BFGS: 162 16:12:37 -195.129667 2.3694 BFGS: 163 16:12:37 -195.299874 2.4140 BFGS: 164 16:12:37 -195.475016 2.4599 BFGS: 165 16:12:37 -195.655523 2.5070 BFGS: 166 16:12:37 -195.841906 2.5556 BFGS: 167 16:12:37 -196.034770 2.6058 BFGS: 168 16:12:37 -196.234840 2.6578 BFGS: 169 16:12:37 -196.442992 2.7119 BFGS: 170 16:12:37 -196.660306 2.7685 BFGS: 171 16:12:37 -196.888153 2.8276 BFGS: 172 16:12:37 -197.128085 2.8902 BFGS: 173 16:12:37 -197.382369 2.9560 BFGS: 174 16:12:37 -197.653470 3.0260 BFGS: 175 16:12:37 -197.945092 3.1009 BFGS: 176 16:12:37 -198.261971 3.1817 BFGS: 177 16:12:37 -198.610574 3.2698 BFGS: 178 16:12:38 -199.000281 3.3683 BFGS: 179 16:12:38 -199.445405 3.4775 BFGS: 180 16:12:38 -199.963416 3.5996 BFGS: 181 16:12:38 -200.581244 3.7379 BFGS: 182 16:12:38 -201.338656 3.8965 BFGS: 183 16:12:38 -202.149423 4.0533 BFGS: 184 16:12:38 -202.915232 4.1916 BFGS: 185 16:12:38 -203.593025 4.3083 BFGS: 186 16:12:38 -204.139679 4.4034 BFGS: 187 16:12:38 -204.501614 4.4757 BFGS: 188 16:12:38 -204.877364 4.5469 BFGS: 189 16:12:38 -205.258813 4.6157 BFGS: 190 16:12:38 -205.644342 4.6822 BFGS: 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22.8817 BFGS: 505 16:12:52 -378.543477 22.8812 BFGS: 506 16:12:52 -380.012712 22.8059 BFGS: 507 16:12:52 -381.473249 22.7657 BFGS: 508 16:12:52 -382.921059 22.6790 BFGS: 509 16:12:52 -384.357220 22.6046 BFGS: 510 16:12:52 -385.779689 22.4999 BFGS: 511 16:12:52 -387.188830 22.3952 BFGS: 512 16:12:52 -388.583701 22.2666 BFGS: 513 16:12:52 -389.965006 22.1357 BFGS: 514 16:12:52 -391.332424 21.9874 BFGS: 515 16:12:52 -392.686923 21.8338 BFGS: 516 16:12:53 -394.029877 21.6684 BFGS: 517 16:12:53 -395.362618 21.4968 BFGS: 518 16:12:53 -396.686959 21.3175 BFGS: 519 16:12:53 -398.003404 21.1332 BFGS: 520 16:12:53 -399.314291 20.9463 BFGS: 521 16:12:53 -400.621607 20.7565 BFGS: 522 16:12:53 -401.926692 20.5662 BFGS: 523 16:12:53 -403.231943 20.3737 BFGS: 524 16:12:53 -404.539265 20.1802 BFGS: 525 16:12:53 -405.851355 19.9848 BFGS: 526 16:12:53 -407.170588 19.7905 BFGS: 527 16:12:53 -408.499217 19.5949 BFGS: 528 16:12:53 -409.840436 19.3989 BFGS: 529 16:12:53 -411.195820 19.2037 BFGS: 530 16:12:53 -412.568488 19.0080 BFGS: 531 16:12:53 -413.960974 18.8127 BFGS: 532 16:12:53 -415.347781 18.6208 BFGS: 533 16:12:53 -416.729889 18.4337 BFGS: 534 16:12:53 -418.106646 18.2498 BFGS: 535 16:12:53 -419.478840 18.0706 BFGS: 536 16:12:53 -420.846043 17.8957 BFGS: 537 16:12:54 -422.209039 17.7239 BFGS: 538 16:12:54 -423.567178 17.5562 BFGS: 539 16:12:54 -424.921335 17.3924 BFGS: 540 16:12:54 -426.271405 17.2326 BFGS: 541 16:12:54 -427.615640 17.0751 BFGS: 542 16:12:54 -428.956357 16.9223 BFGS: 543 16:12:54 -430.291784 16.7717 BFGS: 544 16:12:54 -431.622488 16.6247 BFGS: 545 16:12:54 -432.947755 16.4798 BFGS: 546 16:12:54 -434.267125 16.3390 BFGS: 547 16:12:54 -435.580126 16.1980 BFGS: 548 16:12:54 -436.886570 16.0597 BFGS: 549 16:12:54 -438.185689 15.9238 BFGS: 550 16:12:54 -439.476750 15.7889 BFGS: 551 16:12:54 -440.759859 15.6558 BFGS: 552 16:12:54 -442.034305 15.5250 BFGS: 553 16:12:54 -443.300581 15.3939 BFGS: 554 16:12:54 -444.551193 15.2649 BFGS: 555 16:12:54 -445.794458 15.1386 BFGS: 556 16:12:55 -447.028183 15.0121 BFGS: 557 16:12:55 -448.252381 14.8863 BFGS: 558 16:12:55 -449.466007 14.7611 BFGS: 559 16:12:55 -450.669742 14.6362 BFGS: 560 16:12:55 -451.863661 14.5123 BFGS: 561 16:12:55 -453.047845 14.3884 BFGS: 562 16:12:55 -454.222444 14.2643 BFGS: 563 16:12:55 -455.387797 14.1405 BFGS: 564 16:12:55 -456.543940 14.0172 BFGS: 565 16:12:55 -457.691833 13.8936 BFGS: 566 16:12:55 -458.830939 13.7695 BFGS: 567 16:12:55 -459.962083 13.6454 BFGS: 568 16:12:55 -461.085722 13.5205 BFGS: 569 16:12:55 -462.201515 13.3954 BFGS: 570 16:12:55 -463.310844 13.2694 BFGS: 571 16:12:55 -464.413558 13.1423 BFGS: 572 16:12:55 -465.509890 13.0137 BFGS: 573 16:12:55 -466.600314 12.8832 BFGS: 574 16:12:55 -467.684572 12.7527 BFGS: 575 16:12:56 -468.762851 12.6177 BFGS: 576 16:12:56 -469.835219 12.4814 BFGS: 577 16:12:56 -470.901051 12.3422 BFGS: 578 16:12:56 -471.960208 12.2026 BFGS: 579 16:12:56 -473.013265 12.0596 BFGS: 580 16:12:56 -474.059248 11.9156 BFGS: 581 16:12:56 -475.098335 11.7679 BFGS: 582 16:12:56 -476.130943 11.6199 BFGS: 583 16:12:56 -477.157395 11.4672 BFGS: 584 16:12:56 -478.175977 11.3149 BFGS: 585 16:12:56 -479.186244 11.1619 BFGS: 586 16:12:56 -480.189066 11.0093 BFGS: 587 16:12:56 -481.184514 10.8547 BFGS: 588 16:12:56 -482.172865 10.6997 BFGS: 589 16:12:56 -483.153882 10.5443 BFGS: 590 16:12:56 -484.127879 10.3888 BFGS: 591 16:12:56 -485.094808 10.2332 BFGS: 592 16:12:56 -486.054913 10.0775 BFGS: 593 16:12:56 -487.008225 9.9218 BFGS: 594 16:12:57 -487.955023 9.7665 BFGS: 595 16:12:57 -488.894668 9.6107 BFGS: 596 16:12:57 -489.828412 9.4558 BFGS: 597 16:12:57 -490.754609 9.3009 BFGS: 598 16:12:57 -491.675060 9.1471 BFGS: 599 16:12:57 -492.589616 8.9935 BFGS: 600 16:12:57 -493.498992 8.8400 BFGS: 601 16:12:57 -494.403404 8.6871 BFGS: 602 16:12:57 -495.303106 8.5343 BFGS: 603 16:12:57 -496.196974 8.3818 BFGS: 604 16:12:57 -497.086303 8.2297 BFGS: 605 16:12:57 -497.969964 8.0778 BFGS: 606 16:12:57 -498.848144 7.9267 BFGS: 607 16:12:57 -499.720815 7.7761 BFGS: 608 16:12:57 -500.586992 7.6278 BFGS: 609 16:12:57 -501.446932 7.4803 BFGS: 610 16:12:57 -502.300370 7.3337 BFGS: 611 16:12:57 -503.147696 7.1894 BFGS: 612 16:12:57 -503.988856 7.0467 BFGS: 613 16:12:58 -504.823597 6.9061 BFGS: 614 16:12:58 -505.651732 6.7673 BFGS: 615 16:12:58 -506.473360 6.6301 BFGS: 616 16:12:58 -507.288021 6.4949 BFGS: 617 16:12:58 -508.095389 6.4033 BFGS: 618 16:12:58 -508.894887 6.3312 BFGS: 619 16:12:58 -509.686065 6.2591 BFGS: 620 16:12:58 -510.469032 6.1868 BFGS: 621 16:12:58 -511.241603 6.1143 BFGS: 622 16:12:58 -512.003192 6.0414 BFGS: 623 16:12:58 -512.753794 5.9680 BFGS: 624 16:12:58 -513.491874 5.8944 BFGS: 625 16:12:58 -514.217533 5.8203 BFGS: 626 16:12:58 -514.929672 5.7459 BFGS: 627 16:12:58 -515.628457 5.6709 BFGS: 628 16:12:58 -516.312788 5.5955 BFGS: 629 16:12:58 -516.982890 5.5194 BFGS: 630 16:12:58 -517.638037 5.4427 BFGS: 631 16:12:58 -518.278245 5.3653 BFGS: 632 16:12:59 -518.902750 5.2869 BFGS: 633 16:12:59 -519.511780 5.2075 BFGS: 634 16:12:59 -520.104447 5.1272 BFGS: 635 16:12:59 -520.680929 5.0455 BFGS: 636 16:12:59 -521.240908 4.9622 BFGS: 637 16:12:59 -521.784288 4.8766 BFGS: 638 16:12:59 -522.311126 4.7889 BFGS: 639 16:12:59 -522.821223 4.6990 BFGS: 640 16:12:59 -523.314287 4.6067 BFGS: 641 16:12:59 -523.790142 4.5115 BFGS: 642 16:12:59 -524.248844 4.4135 BFGS: 643 16:12:59 -524.690505 4.3125 BFGS: 644 16:12:59 -525.115605 4.2086 BFGS: 645 16:12:59 -525.523171 4.1039 BFGS: 646 16:12:59 -525.913268 3.9944 BFGS: 647 16:12:59 -526.285857 3.8820 BFGS: 648 16:12:59 -526.640167 3.7663 BFGS: 649 16:12:59 -526.975290 3.7154 BFGS: 650 16:13:00 -527.290447 3.6693 BFGS: 651 16:13:00 -527.584842 3.6164 BFGS: 652 16:13:00 -527.858440 3.5541 BFGS: 653 16:13:00 -528.110962 3.4787 BFGS: 654 16:13:00 -528.343458 3.3861 BFGS: 655 16:13:00 -528.557538 3.2706 BFGS: 656 16:13:00 -528.756761 3.1236 BFGS: 657 16:13:00 -528.929817 2.9527 BFGS: 658 16:13:00 -529.079768 2.7667 BFGS: 659 16:13:00 -529.219878 2.5655 BFGS: 660 16:13:00 -529.358125 2.3496 BFGS: 661 16:13:00 -529.499392 2.1196 BFGS: 662 16:13:00 -529.645761 1.8778 BFGS: 663 16:13:00 -529.797749 1.6260 BFGS: 664 16:13:00 -529.942584 1.5473 BFGS: 665 16:13:00 -530.070005 1.5533 BFGS: 666 16:13:00 -530.186969 1.4494 BFGS: 667 16:13:01 -530.298082 1.2468 BFGS: 668 16:13:01 -530.406921 1.0188 BFGS: 669 16:13:01 -530.516354 0.9873 BFGS: 670 16:13:01 -530.626430 0.9513 BFGS: 671 16:13:01 -530.732626 0.9740 BFGS: 672 16:13:01 -530.809292 1.1409 BFGS: 673 16:13:01 -530.862808 1.2941 BFGS: 674 16:13:01 -530.916759 1.4245 BFGS: 675 16:13:01 -530.954178 1.4444 BFGS: 676 16:13:01 -530.985631 1.3831 BFGS: 677 16:13:01 -531.027338 1.2500 BFGS: 678 16:13:01 -531.082647 1.0381 BFGS: 679 16:13:01 -531.140900 0.7966 BFGS: 680 16:13:01 -531.193217 0.9700 BFGS: 681 16:13:01 -531.236012 0.8576 BFGS: 682 16:13:01 -531.272875 0.6060 BFGS: 683 16:13:01 -531.308203 0.6145 BFGS: 684 16:13:02 -531.340578 0.5326 BFGS: 685 16:13:02 -531.374201 0.5377 BFGS: 686 16:13:02 -531.412320 0.5254 BFGS: 687 16:13:02 -531.451042 0.5933 BFGS: 688 16:13:02 -531.482196 0.6868 BFGS: 689 16:13:02 -531.510666 0.6854 BFGS: 690 16:13:02 -531.536590 0.5545 BFGS: 691 16:13:02 -531.559062 0.4404 BFGS: 692 16:13:02 -531.576060 0.3864 BFGS: 693 16:13:02 -531.589322 0.3255 BFGS: 694 16:13:02 -531.601004 0.3247 BFGS: 695 16:13:02 -531.612894 0.3567 BFGS: 696 16:13:02 -531.623294 0.3257 BFGS: 697 16:13:02 -531.631607 0.2857 BFGS: 698 16:13:02 -531.637464 0.2828 BFGS: 699 16:13:02 -531.642488 0.3105 BFGS: 700 16:13:02 -531.647077 0.2978 BFGS: 701 16:13:03 -531.651489 0.3414 BFGS: 702 16:13:03 -531.655495 0.3698 BFGS: 703 16:13:03 -531.659168 0.3755 BFGS: 704 16:13:03 -531.663063 0.3653 BFGS: 705 16:13:03 -531.668036 0.3392 BFGS: 706 16:13:03 -531.674640 0.2992 BFGS: 707 16:13:03 -531.682213 0.2491 BFGS: 708 16:13:03 -531.689162 0.2214 BFGS: 709 16:13:03 -531.694683 0.2008 BFGS: 710 16:13:03 -531.699406 0.1763 BFGS: 711 16:13:03 -531.704820 0.1883 BFGS: 712 16:13:03 -531.710253 0.2175 BFGS: 713 16:13:03 -531.715644 0.2030 BFGS: 714 16:13:03 -531.720333 0.1864 BFGS: 715 16:13:03 -531.724047 0.1585 BFGS: 716 16:13:03 -531.726824 0.2012 BFGS: 717 16:13:03 -531.728876 0.2141 BFGS: 718 16:13:03 -531.730509 0.2069 BFGS: 719 16:13:04 -531.732012 0.1857 BFGS: 720 16:13:04 -531.733279 0.1546 BFGS: 721 16:13:04 -531.734167 0.1660 BFGS: 722 16:13:04 -531.734810 0.1798 BFGS: 723 16:13:04 -531.735454 0.1861 BFGS: 724 16:13:04 -531.736054 0.1832 BFGS: 725 16:13:04 -531.736608 0.1719 BFGS: 726 16:13:04 -531.737047 0.1580 BFGS: 727 16:13:04 -531.737448 0.1470 BFGS: 728 16:13:04 -531.737795 0.1660 BFGS: 729 16:13:04 -531.738080 0.1744 BFGS: 730 16:13:04 -531.738292 0.1720 BFGS: 731 16:13:04 -531.738462 0.1607 BFGS: 732 16:13:04 -531.738627 0.1474 BFGS: 733 16:13:04 -531.738816 0.1322 BFGS: 734 16:13:04 -531.738995 0.1187 BFGS: 735 16:13:04 -531.739218 0.1024 BFGS: 736 16:13:04 -531.739436 0.0870 BFGS: 737 16:13:05 -531.739690 0.0678 BFGS: 738 16:13:05 -531.739943 0.0507 BFGS: 739 16:13:05 -531.740184 0.0490 BFGS: 740 16:13:05 -531.740401 0.0509 BFGS: 741 16:13:05 -531.740600 0.0585 BFGS: 742 16:13:05 -531.740775 0.0652 BFGS: 743 16:13:05 -531.740913 0.0672 BFGS: 744 16:13:05 -531.741015 0.0631 BFGS: 745 16:13:05 -531.741094 0.0541 BFGS: 746 16:13:05 -531.741161 0.0437 BFGS: 747 16:13:05 -531.741216 0.0474 BFGS: 748 16:13:05 -531.741254 0.0497 BFGS: 749 16:13:05 -531.741279 0.0497 BFGS: 750 16:13:05 -531.741297 0.0477 BFGS: 751 16:13:05 -531.741316 0.0442 BFGS: 752 16:13:05 -531.741335 0.0398 BFGS: 753 16:13:05 -531.741356 0.0368 BFGS: 754 16:13:05 -531.741371 0.0363 BFGS: 755 16:13:05 -531.741383 0.0361 BFGS: 756 16:13:06 -531.741392 0.0356 BFGS: 757 16:13:06 -531.741401 0.0337 BFGS: 758 16:13:06 -531.741408 0.0308 BFGS: 759 16:13:06 -531.741412 0.0279 BFGS: 760 16:13:06 -531.741413 0.0262 BFGS: 761 16:13:06 -531.741415 0.0249 BFGS: 762 16:13:06 -531.741418 0.0235 BFGS: 763 16:13:06 -531.741422 0.0213 BFGS: 764 16:13:06 -531.741428 0.0181 BFGS: 765 16:13:06 -531.741436 0.0162 BFGS: 766 16:13:06 -531.741444 0.0128 BFGS: 767 16:13:06 -531.741450 0.0077 BFGS: 768 16:13:06 -531.741453 0.0050 BFGS: 769 16:13:06 -531.741455 0.0041 BFGS: 770 16:13:06 -531.741457 0.0032 BFGS: 771 16:13:06 -531.741458 0.0022 BFGS: 772 16:13:06 -531.741458 0.0016 BFGS: 773 16:13:06 -531.741459 0.0013 BFGS: 774 16:13:07 -531.741459 0.0011 BFGS: 775 16:13:07 -531.741459 0.0010 BFGS: 776 16:13:07 -531.741459 0.0008 BFGS: 777 16:13:07 -531.741459 0.0007 BFGS: 778 16:13:07 -531.741459 0.0005 BFGS: 779 16:13:07 -531.741459 0.0004 BFGS: 780 16:13:07 -531.741459 0.0003 BFGS: 781 16:13:07 -531.741459 0.0003 BFGS: 782 16:13:07 -531.741459 0.0003 BFGS: 783 16:13:07 -531.741459 0.0002 BFGS: 784 16:13:07 -531.741459 0.0002 BFGS: 785 16:13:07 -531.741459 0.0002 BFGS: 786 16:13:07 -531.741459 0.0002 BFGS: 787 16:13:07 -531.741459 0.0001 BFGS: 788 16:13:07 -531.741459 0.0001 BFGS: 789 16:13:07 -531.741459 0.0001 BFGS: 790 16:13:08 -531.741459 0.0000 BFGS: 791 16:13:08 -531.741459 0.0000 BFGS: 792 16:13:08 -531.741459 0.0000 BFGS: 793 16:13:08 -531.741459 0.0000 BFGS: 794 16:13:08 -531.741459 0.0000 BFGS: 795 16:13:08 -531.741459 0.0000 BFGS: 796 16:13:08 -531.741459 0.0000 BFGS: 797 16:13:08 -531.741459 0.0000 BFGS: 798 16:13:08 -531.741459 0.0000 BFGS: 799 16:13:08 -531.741459 0.0000 BFGS: 800 16:13:08 -531.741459 0.0000 BFGS: 801 16:13:08 -531.741459 0.0000 BFGS: 802 16:13:08 -531.741459 0.0000 BFGS: 803 16:13:08 -531.741459 0.0000 BFGS: 804 16:13:08 -531.741459 0.0000 BFGS: 805 16:13:08 -531.741459 0.0000 BFGS: 806 16:13:09 -531.741459 0.0000 BFGS: 807 16:13:09 -531.741459 0.0000 BFGS: 808 16:13:09 -531.741459 0.0000 BFGS: 809 16:13:09 -531.741459 0.0000 BFGS: 810 16:13:09 -531.741459 0.0000 BFGS: 811 16:13:09 -531.741459 0.0000 BFGS: 812 16:13:09 -531.741459 0.0000 BFGS: 813 16:13:09 -531.741459 0.0000 BFGS: 814 16:13:09 -531.741459 0.0000 BFGS: 815 16:13:09 -531.741459 0.0000 BFGS: 816 16:13:09 -531.741459 0.0000 BFGS: 817 16:13:09 -531.741459 0.0000 BFGS: 818 16:13:09 -531.741459 0.0000 BFGS: 819 16:13:09 -531.741459 0.0000 BFGS: 820 16:13:09 -531.741459 0.0000 Minimization converged after 820 steps. Maximum force component: 1.619710743706957e-08 eV/Angstrom Maximum stress component: 1.6745920049239563e-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', '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', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.84266085e-29 3.24092398e-29 5.57510242e-02] [3.27348536e-28 5.01262909e-28 8.10557078e-01] [4.48518939e-28 8.29676539e-28 8.94166493e-01] [2.19581599e-28 4.14838269e-28 6.75252194e-01] [1.66346648e-28 2.76558846e-28 9.76080181e-01] [1.45764016e-28 2.76558846e-28 5.90521215e-01] [1.28970070e-28 2.07419135e-28 5.10453419e-01] [1.71381158e-28 2.67916382e-28 4.00463685e-01] [1.32800321e-28 2.50631454e-28 3.00964539e-01] [2.59945630e-29 3.88910877e-29 1.89675297e-01] [6.66666667e-01 3.33333333e-01 9.12109408e-01] [6.66666667e-01 3.33333333e-01 3.25303008e-02] [6.66666667e-01 3.33333333e-01 7.49572238e-01] [6.66666667e-01 3.33333333e-01 3.10283710e-01] [6.66666667e-01 3.33333333e-01 5.99832243e-01] [6.66666667e-01 3.33333333e-01 8.31065647e-01] [6.66666667e-01 3.33333333e-01 3.90469796e-01] [6.66666667e-01 3.33333333e-01 1.12895062e-01] [6.66666667e-01 3.33333333e-01 5.01210420e-01] [3.33333333e-01 6.66666667e-01 1.26570018e-01] [3.33333333e-01 6.66666667e-01 3.79422056e-01] [3.33333333e-01 6.66666667e-01 5.22536558e-01] [3.33333333e-01 6.66666667e-01 4.37903019e-02] [3.33333333e-01 6.66666667e-01 2.90703401e-01] [3.33333333e-01 6.66666667e-01 2.07283394e-01] [3.33333333e-01 6.66666667e-01 6.09948478e-01] [3.33333333e-01 6.66666667e-01 6.90272836e-01] [3.33333333e-01 6.66666667e-01 8.20861495e-01] [2.04658800e-28 3.45698558e-28 5.50800885e-01] [1.22865644e-28 2.41988990e-28 4.41163430e-01] [1.97396504e-28 3.62983486e-28 6.31111400e-01] [9.82304647e-29 1.81491743e-28 3.60451960e-01] [9.28625104e-29 1.64206815e-28 2.30636577e-01] [1.91560762e-29 3.45698558e-29 1.45041940e-01] [5.80390690e-30 1.02629259e-29 1.60823709e-02] [2.91528033e-28 5.53117692e-28 7.68767066e-01] [4.47092384e-28 8.64246394e-28 8.51296967e-01] [2.35041767e-28 3.80268414e-28 9.34621408e-01] [6.66666667e-01 3.33333333e-01 2.69694825e-01] [6.66666667e-01 3.33333333e-01 7.90825658e-01] [6.66666667e-01 3.33333333e-01 7.07438457e-01] [6.66666667e-01 3.33333333e-01 5.41223791e-01] [6.66666667e-01 3.33333333e-01 4.59879990e-01] [6.66666667e-01 3.33333333e-01 3.50060188e-01] [6.66666667e-01 3.33333333e-01 8.71813940e-01] [6.66666667e-01 3.33333333e-01 7.22676205e-02] [6.66666667e-01 3.33333333e-01 9.56011339e-01] [3.33333333e-01 6.66666667e-01 9.98388738e-01] [3.33333333e-01 6.66666667e-01 7.31462416e-01] [3.33333333e-01 6.66666667e-01 6.50586489e-01] [3.33333333e-01 6.66666667e-01 5.69234389e-01] [3.33333333e-01 6.66666667e-01 4.81386723e-01] [3.33333333e-01 6.66666667e-01 3.31514432e-01] [3.33333333e-01 6.66666667e-01 2.49506819e-01] [3.33333333e-01 6.66666667e-01 1.67145808e-01] [3.33333333e-01 6.66666667e-01 8.63932860e-02]] cellpar = Cell([[3.3727348791323095, 5.344748074116398e-17, 2.8362017224713264e-15], [-1.6863674395661548, 2.9208740855583795, 2.4574539566681557e-14], [4.0952497408104306e-14, 5.423313976327958e-13, 52.678685115212424]]) forces = [[-8.90498715e-25 -1.17928196e-23 -1.14548085e-09] [-6.94656826e-24 -9.19897718e-23 -8.93533106e-09] [ 1.44075106e-24 1.90797775e-23 1.85329043e-09] [-4.33724080e-24 -5.74378125e-23 -5.57915041e-09] [ 1.75661698e-24 2.32627703e-23 2.25960023e-09] [ 3.28709653e-24 4.35300158e-23 4.22823867e-09] [ 1.25916583e-23 1.66750554e-22 1.61971074e-08] [-3.20257860e-24 -4.24115509e-23 -4.11959319e-09] [-2.25958591e-24 -2.99235569e-23 -2.90658744e-09] [-3.57538601e-24 -4.73486165e-23 -4.59914891e-09] [-3.57913858e-24 -4.73983115e-23 -4.60397597e-09] [-1.49120566e-24 -1.97479446e-23 -1.91819201e-09] [ 3.53048974e-24 4.67542106e-23 4.54141204e-09] [-4.00039205e-24 -5.29769452e-23 -5.14584961e-09] [-3.14908545e-24 -4.17023927e-23 -4.05071000e-09] [-2.34555506e-24 -3.10588377e-23 -3.01688063e-09] [ 6.19147470e-24 8.19965210e-23 7.96461088e-09] [-6.88767933e-25 -9.12131126e-24 -8.85987213e-10] [-9.14290590e-25 -1.21078939e-23 -1.17608520e-09] [ 1.73721537e-24 2.30058360e-23 2.23464323e-09] [ 4.12551899e-25 5.46339935e-24 5.30680494e-10] [-1.58980435e-24 -2.10536809e-23 -2.04502309e-09] [-1.29037995e-25 -1.70884221e-24 -1.65986260e-10] [ 2.08718170e-24 2.76404186e-23 2.68481765e-09] [-1.40068406e-24 -1.85491726e-23 -1.80175078e-09] [-7.94095403e-24 -1.05162316e-22 -1.02148107e-08] [-6.70567629e-24 -8.88028575e-23 -8.62575501e-09] [ 3.53336046e-24 4.67920747e-23 4.54508992e-09] [ 9.99933461e-24 1.32420572e-22 1.28625074e-08] [ 2.67754593e-24 3.54585756e-23 3.44422459e-09] [ 1.03056464e-23 1.36477039e-22 1.32565273e-08] [-2.56833909e-24 -3.40123561e-23 -3.30374787e-09] [ 3.39969257e-24 4.50219191e-23 4.37314806e-09] [-3.36140036e-24 -4.45148176e-23 -4.32389139e-09] [-1.31806197e-24 -1.74550134e-23 -1.69547100e-09] [-3.59398582e-26 -4.75949326e-25 -4.62307452e-11] [ 8.02117524e-25 1.06224025e-23 1.03179377e-09] [-8.02905528e-24 -1.06328284e-22 -1.03280655e-08] [-7.29313730e-24 -9.65825675e-23 -9.38142745e-09] [ 4.59703015e-24 6.08781926e-23 5.91332744e-09] [ 5.29524511e-24 7.01252173e-23 6.81152090e-09] [ 7.54018295e-24 9.98541779e-23 9.69921125e-09] [-6.34455314e-24 -8.40205259e-23 -8.16122918e-09] [ 4.84587986e-24 6.41732878e-23 6.23339480e-09] [-5.03646685e-25 -6.66976199e-24 -6.47859027e-10] [-3.11321718e-25 -4.12201349e-24 -4.00391423e-10] [ 8.76011776e-24 1.16009699e-22 1.12684577e-08] [-5.45061064e-25 -7.21821006e-24 -7.01131848e-10] [ 4.54970454e-24 6.02507498e-23 5.85238635e-09] [-8.29598940e-24 -1.09862876e-22 -1.06713960e-08] [-5.97633082e-24 -7.91449813e-23 -7.68764445e-09] [-1.10837245e-23 -1.46781080e-22 -1.42573975e-08] [ 1.68060865e-24 2.22561967e-23 2.16182796e-09] [ 5.50658481e-24 7.29233630e-23 7.08332008e-09] [-5.96502546e-25 -7.89944643e-24 -7.67302895e-10] [ 4.88075011e-24 6.46360856e-23 6.27834093e-09]] stress = [ 1.67459200e-10 1.67459200e-10 -1.36269707e-10 -5.11352300e-25 -1.55910782e-26 7.71412476e-25] energy per atom = -9.495383205192534 =============================================== ==== 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', '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', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 8.4821705e-01] [0.0000000e+00 0.0000000e+00 9.8204440e-02] [0.0000000e+00 0.0000000e+00 7.4106345e-01] [0.0000000e+00 0.0000000e+00 2.0535040e-01] [0.0000000e+00 0.0000000e+00 6.6961953e-01] [0.0000000e+00 0.0000000e+00 3.1247453e-01] [0.0000000e+00 0.0000000e+00 5.6249022e-01] [0.0000000e+00 0.0000000e+00 3.8391896e-01] [0.0000000e+00 0.0000000e+00 9.5535008e-01] [0.0000000e+00 0.0000000e+00 4.9104844e-01] [3.3333333e-01 6.6666667e-01 7.0536872e-01] [3.3333333e-01 6.6666667e-01 9.1963312e-01] [3.3333333e-01 6.6666667e-01 3.4822136e-01] [3.3333333e-01 6.6666667e-01 2.6796603e-02] [3.3333333e-01 6.6666667e-01 1.3392064e-01] [3.3333333e-01 6.6666667e-01 2.4106460e-01] [3.3333333e-01 6.6666667e-01 8.1249949e-01] [3.3333333e-01 6.6666667e-01 4.5534992e-01] [3.3333333e-01 6.6666667e-01 5.9820566e-01] [6.6666667e-01 3.3333333e-01 6.2489675e-02] [6.6666667e-01 3.3333333e-01 1.6963360e-01] [6.6666667e-01 3.3333333e-01 2.7677876e-01] [6.6666667e-01 3.3333333e-01 9.9104874e-01] [6.6666667e-01 3.3333333e-01 4.1963325e-01] [6.6666667e-01 3.3333333e-01 8.8391927e-01] [6.6666667e-01 3.3333333e-01 7.7677818e-01] [6.6666667e-01 3.3333333e-01 6.3392254e-01] [6.6666667e-01 3.3333333e-01 5.2679623e-01] [0.0000000e+00 0.0000000e+00 8.2147068e-01] [0.0000000e+00 0.0000000e+00 6.4286092e-01] [0.0000000e+00 0.0000000e+00 7.1430011e-01] [0.0000000e+00 0.0000000e+00 5.3571680e-01] [0.0000000e+00 0.0000000e+00 7.1436955e-02] [0.0000000e+00 0.0000000e+00 4.6429660e-01] [0.0000000e+00 0.0000000e+00 1.7857678e-01] [0.0000000e+00 0.0000000e+00 9.2857671e-01] [0.0000000e+00 0.0000000e+00 2.8571492e-01] [0.0000000e+00 0.0000000e+00 3.5715266e-01] [3.3333333e-01 6.6666667e-01 1.1140798e-05] [3.3333333e-01 6.6666667e-01 5.7143473e-01] [3.3333333e-01 6.6666667e-01 7.8572274e-01] [3.3333333e-01 6.6666667e-01 1.0715235e-01] [3.3333333e-01 6.6666667e-01 8.9286691e-01] [3.3333333e-01 6.6666667e-01 2.1429846e-01] [3.3333333e-01 6.6666667e-01 4.2857575e-01] [3.3333333e-01 6.6666667e-01 3.2143688e-01] [3.3333333e-01 6.6666667e-01 6.7857734e-01] [6.6666667e-01 3.3333333e-01 9.6429739e-01] [6.6666667e-01 3.3333333e-01 3.9286261e-01] [6.6666667e-01 3.3333333e-01 8.5715702e-01] [6.6666667e-01 3.3333333e-01 7.5001143e-01] [6.6666667e-01 3.3333333e-01 6.0715175e-01] [6.6666667e-01 3.3333333e-01 3.5718195e-02] [6.6666667e-01 3.3333333e-01 5.0001022e-01] [6.6666667e-01 3.3333333e-01 1.4286464e-01] [6.6666667e-01 3.3333333e-01 2.5000986e-01]] spacegroup = 156 cell = [[3.7971, 0, 0], [-1.89855, 3.2883850607099, 0], [0, 0, 86.9179]] ========================================= Step Time Energy fmax BFGS: 0 16:13:14 -162.720665 3.2206 BFGS: 1 16:13:14 -163.162110 3.2117 BFGS: 2 16:13:14 -163.640410 3.2016 BFGS: 3 16:13:14 -164.117161 3.1910 BFGS: 4 16:13:14 -164.592304 3.1801 BFGS: 5 16:13:14 -165.065776 3.1687 BFGS: 6 16:13:14 -165.537513 3.1569 BFGS: 7 16:13:14 -166.007446 3.1446 BFGS: 8 16:13:14 -166.475507 3.1319 BFGS: 9 16:13:14 -166.941627 3.1187 BFGS: 10 16:13:14 -167.405735 3.1050 BFGS: 11 16:13:14 -167.867756 3.0908 BFGS: 12 16:13:14 -168.327618 3.0761 BFGS: 13 16:13:14 -168.785245 3.0609 BFGS: 14 16:13:14 -169.240560 3.0452 BFGS: 15 16:13:14 -169.693485 3.0290 BFGS: 16 16:13:14 -170.143941 3.0123 BFGS: 17 16:13:14 -170.592873 3.0009 BFGS: 18 16:13:15 -171.042058 2.9967 BFGS: 19 16:13:15 -171.488649 2.9811 BFGS: 20 16:13:15 -171.932294 2.9622 BFGS: 21 16:13:15 -172.373083 2.9436 BFGS: 22 16:13:15 -172.810970 2.9244 BFGS: 23 16:13:15 -173.245759 2.9039 BFGS: 24 16:13:15 -173.677398 2.8827 BFGS: 25 16:13:15 -174.105801 2.8608 BFGS: 26 16:13:15 -174.530878 2.8383 BFGS: 27 16:13:15 -174.952533 2.8151 BFGS: 28 16:13:15 -175.370670 2.7913 BFGS: 29 16:13:15 -175.785189 2.7668 BFGS: 30 16:13:15 -176.195990 2.7415 BFGS: 31 16:13:15 -176.602969 2.7156 BFGS: 32 16:13:15 -177.006020 2.6890 BFGS: 33 16:13:15 -177.405037 2.6616 BFGS: 34 16:13:15 -177.799911 2.6335 BFGS: 35 16:13:15 -178.190529 2.6047 BFGS: 36 16:13:15 -178.576780 2.5751 BFGS: 37 16:13:15 -178.958548 2.5447 BFGS: 38 16:13:15 -179.335716 2.5135 BFGS: 39 16:13:15 -179.708165 2.4816 BFGS: 40 16:13:15 -180.075774 2.4488 BFGS: 41 16:13:15 -180.438420 2.4151 BFGS: 42 16:13:16 -180.795976 2.3806 BFGS: 43 16:13:16 -181.148339 2.3455 BFGS: 44 16:13:16 -181.495351 2.3093 BFGS: 45 16:13:16 -181.836885 2.2722 BFGS: 46 16:13:16 -182.172805 2.2342 BFGS: 47 16:13:16 -182.502975 2.1953 BFGS: 48 16:13:16 -182.827256 2.1554 BFGS: 49 16:13:16 -183.145506 2.1145 BFGS: 50 16:13:16 -183.457581 2.0727 BFGS: 51 16:13:16 -183.763334 2.0299 BFGS: 52 16:13:16 -184.062617 1.9861 BFGS: 53 16:13:16 -184.355277 1.9413 BFGS: 54 16:13:16 -184.641161 1.8954 BFGS: 55 16:13:16 -184.920112 1.8485 BFGS: 56 16:13:16 -185.191969 1.8005 BFGS: 57 16:13:16 -185.456615 1.7523 BFGS: 58 16:13:16 -185.713942 1.7021 BFGS: 59 16:13:16 -185.963673 1.6508 BFGS: 60 16:13:16 -186.205643 1.5983 BFGS: 61 16:13:16 -186.439680 1.5447 BFGS: 62 16:13:16 -186.665608 1.4898 BFGS: 63 16:13:16 -186.883246 1.4337 BFGS: 64 16:13:17 -187.092413 1.3764 BFGS: 65 16:13:17 -187.292923 1.3178 BFGS: 66 16:13:17 -187.484586 1.2580 BFGS: 67 16:13:17 -187.667211 1.1968 BFGS: 68 16:13:17 -187.840602 1.1344 BFGS: 69 16:13:17 -188.004561 1.0705 BFGS: 70 16:13:17 -188.158886 1.0054 BFGS: 71 16:13:17 -188.303372 0.9388 BFGS: 72 16:13:17 -188.437810 0.8708 BFGS: 73 16:13:17 -188.561989 0.8014 BFGS: 74 16:13:17 -188.675742 0.7308 BFGS: 75 16:13:17 -188.778861 0.6586 BFGS: 76 16:13:17 -188.871072 0.5849 BFGS: 77 16:13:17 -188.952142 0.5096 BFGS: 78 16:13:17 -189.021845 0.4327 BFGS: 79 16:13:17 -189.079948 0.3542 BFGS: 80 16:13:17 -189.126215 0.2741 BFGS: 81 16:13:17 -189.160412 0.1924 BFGS: 82 16:13:17 -189.182302 0.1090 BFGS: 83 16:13:17 -189.191651 0.0241 BFGS: 84 16:13:17 -189.192010 0.0048 BFGS: 85 16:13:17 -189.192016 0.0047 BFGS: 86 16:13:17 -189.192117 0.0047 BFGS: 87 16:13:18 -189.192119 0.0047 BFGS: 88 16:13:18 -189.192174 0.0059 BFGS: 89 16:13:18 -189.192213 0.0075 BFGS: 90 16:13:18 -189.192261 0.0117 BFGS: 91 16:13:18 -189.192307 0.0161 BFGS: 92 16:13:18 -189.192416 0.0254 BFGS: 93 16:13:18 -189.192845 0.0549 BFGS: 94 16:13:18 -189.193464 0.0892 BFGS: 95 16:13:18 -189.194563 0.1261 BFGS: 96 16:13:18 -189.196515 0.1628 BFGS: 97 16:13:18 -189.199544 0.1990 BFGS: 98 16:13:18 -189.203961 0.2356 BFGS: 99 16:13:18 -189.210092 0.2720 BFGS: 100 16:13:18 -189.218225 0.3081 BFGS: 101 16:13:18 -189.228668 0.3447 BFGS: 102 16:13:18 -189.241749 0.3817 BFGS: 103 16:13:18 -189.257800 0.4190 BFGS: 104 16:13:18 -189.277184 0.4572 BFGS: 105 16:13:18 -189.300262 0.4956 BFGS: 106 16:13:18 -189.327462 0.5353 BFGS: 107 16:13:18 -189.359261 0.5760 BFGS: 108 16:13:18 -189.396127 0.6170 BFGS: 109 16:13:19 -189.438647 0.6590 BFGS: 110 16:13:19 -189.487493 0.7030 BFGS: 111 16:13:19 -189.543382 0.7481 BFGS: 112 16:13:19 -189.607304 0.7948 BFGS: 113 16:13:19 -189.680381 0.8442 BFGS: 114 16:13:19 -189.764038 0.8951 BFGS: 115 16:13:19 -189.860072 0.9487 BFGS: 116 16:13:19 -189.970845 1.0054 BFGS: 117 16:13:19 -190.099618 1.0660 BFGS: 118 16:13:19 -190.251056 1.2046 BFGS: 119 16:13:19 -190.432069 1.4937 BFGS: 120 16:13:19 -190.654067 1.8680 BFGS: 121 16:13:19 -190.935833 2.3630 BFGS: 122 16:13:19 -191.310975 3.0287 BFGS: 123 16:13:19 -191.806432 3.8660 BFGS: 124 16:13:19 -192.374809 4.7146 BFGS: 125 16:13:19 -193.017330 5.4936 BFGS: 126 16:13:19 -193.730977 6.1226 BFGS: 127 16:13:19 -194.509960 6.5365 BFGS: 128 16:13:19 -195.344566 6.6863 BFGS: 129 16:13:19 -196.202185 6.5063 BFGS: 130 16:13:19 -197.047114 5.9751 BFGS: 131 16:13:20 -197.803451 5.8572 BFGS: 132 16:13:20 -198.430702 5.9361 BFGS: 133 16:13:20 -198.948364 5.9502 BFGS: 134 16:13:20 -199.386276 5.9357 BFGS: 135 16:13:20 -199.769836 5.9138 BFGS: 136 16:13:20 -200.117399 5.8947 BFGS: 137 16:13:20 -200.441991 5.8818 BFGS: 138 16:13:20 -200.752952 5.8754 BFGS: 139 16:13:20 -201.056992 5.8739 BFGS: 140 16:13:20 -201.358859 5.8748 BFGS: 141 16:13:20 -201.661741 5.9929 BFGS: 142 16:13:20 -201.967376 6.1304 BFGS: 143 16:13:20 -202.275567 6.2451 BFGS: 144 16:13:20 -202.586462 6.3374 BFGS: 145 16:13:20 -202.899687 6.4076 BFGS: 146 16:13:20 -203.215165 6.4564 BFGS: 147 16:13:20 -203.532641 6.4838 BFGS: 148 16:13:20 -203.851703 6.4898 BFGS: 149 16:13:20 -204.172074 6.4741 BFGS: 150 16:13:20 -204.493638 6.4360 BFGS: 151 16:13:20 -204.816141 6.3748 BFGS: 152 16:13:21 -205.139499 6.2898 BFGS: 153 16:13:21 -205.463648 6.6727 BFGS: 154 16:13:21 -205.788896 7.0778 BFGS: 155 16:13:21 -206.115515 7.4719 BFGS: 156 16:13:21 -206.443954 7.8512 BFGS: 157 16:13:21 -206.774307 8.2162 BFGS: 158 16:13:21 -207.107864 8.5669 BFGS: 159 16:13:21 -207.444916 8.8993 BFGS: 160 16:13:21 -207.786300 9.2118 BFGS: 161 16:13:21 -208.132625 9.4975 BFGS: 162 16:13:21 -208.484471 9.7588 BFGS: 163 16:13:21 -208.842752 9.9760 BFGS: 164 16:13:21 -209.209043 10.1538 BFGS: 165 16:13:21 -209.559905 10.2625 BFGS: 166 16:13:21 -209.893637 10.3165 BFGS: 167 16:13:21 -210.212809 10.2974 BFGS: 168 16:13:21 -210.520668 10.2335 BFGS: 169 16:13:21 -210.819379 10.0974 BFGS: 170 16:13:21 -211.111067 9.9242 BFGS: 171 16:13:21 -211.396757 9.6834 BFGS: 172 16:13:21 -211.677623 9.4151 BFGS: 173 16:13:21 -211.953756 9.0824 BFGS: 174 16:13:21 -212.225903 8.7378 BFGS: 175 16:13:22 -212.494147 8.3431 BFGS: 176 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16:13:38 -462.423440 6.1996 BFGS: 489 16:13:38 -462.871869 6.0986 BFGS: 490 16:13:38 -463.323145 5.9068 BFGS: 491 16:13:38 -463.777610 5.7076 BFGS: 492 16:13:38 -464.230006 5.3582 BFGS: 493 16:13:38 -464.678258 5.4990 BFGS: 494 16:13:39 -465.049131 5.0473 BFGS: 495 16:13:39 -465.310079 4.2581 BFGS: 496 16:13:39 -465.499580 3.1550 BFGS: 497 16:13:39 -465.595855 3.2545 BFGS: 498 16:13:39 -465.658919 3.2066 BFGS: 499 16:13:39 -465.735175 2.9234 BFGS: 500 16:13:39 -465.828220 3.1249 BFGS: 501 16:13:39 -465.901832 3.2229 BFGS: 502 16:13:39 -465.964944 2.9508 BFGS: 503 16:13:39 -466.010138 2.4070 BFGS: 504 16:13:39 -466.063658 1.7329 BFGS: 505 16:13:39 -466.125196 1.5263 BFGS: 506 16:13:39 -466.199627 1.5558 BFGS: 507 16:13:39 -466.277275 1.4251 BFGS: 508 16:13:39 -466.348309 1.2410 BFGS: 509 16:13:39 -466.412293 1.3138 BFGS: 510 16:13:39 -466.476512 1.2565 BFGS: 511 16:13:39 -466.537391 1.2304 BFGS: 512 16:13:40 -466.595263 0.9811 BFGS: 513 16:13:40 -466.651334 0.8816 BFGS: 514 16:13:40 -466.704989 1.0261 BFGS: 515 16:13:40 -466.756779 1.2800 BFGS: 516 16:13:40 -466.818879 1.5111 BFGS: 517 16:13:40 -466.887648 1.5892 BFGS: 518 16:13:40 -466.962878 1.5125 BFGS: 519 16:13:40 -467.043072 1.3655 BFGS: 520 16:13:40 -467.126922 1.3104 BFGS: 521 16:13:40 -467.214253 1.4553 BFGS: 522 16:13:40 -467.304883 1.6690 BFGS: 523 16:13:40 -467.398652 1.8629 BFGS: 524 16:13:40 -467.495424 2.0433 BFGS: 525 16:13:40 -467.592300 2.2262 BFGS: 526 16:13:41 -467.691337 2.4144 BFGS: 527 16:13:41 -467.791142 2.6051 BFGS: 528 16:13:41 -467.891808 2.7978 BFGS: 529 16:13:41 -467.993005 2.9910 BFGS: 530 16:13:41 -468.094430 3.1842 BFGS: 531 16:13:41 -468.194547 3.3759 BFGS: 532 16:13:41 -468.293327 3.5699 BFGS: 533 16:13:41 -468.392143 3.7654 BFGS: 534 16:13:41 -468.490112 3.9723 BFGS: 535 16:13:41 -468.586519 4.1891 BFGS: 536 16:13:41 -468.680271 4.4283 BFGS: 537 16:13:41 -468.770106 4.7002 BFGS: 538 16:13:41 -468.846420 5.0065 BFGS: 539 16:13:41 -468.907178 5.3291 BFGS: 540 16:13:41 -468.952064 5.5769 BFGS: 541 16:13:41 -469.016154 5.8205 BFGS: 542 16:13:42 -469.100590 5.8981 BFGS: 543 16:13:42 -469.192565 5.7807 BFGS: 544 16:13:42 -469.265361 5.4252 BFGS: 545 16:13:42 -469.319430 5.1048 BFGS: 546 16:13:42 -469.354061 4.7702 BFGS: 547 16:13:42 -469.389903 4.8054 BFGS: 548 16:13:42 -469.448466 5.0884 BFGS: 549 16:13:42 -469.470365 5.2164 BFGS: 550 16:13:42 -469.491459 5.3075 BFGS: 551 16:13:42 -469.503944 5.2693 BFGS: 552 16:13:42 -469.520161 5.1626 BFGS: 553 16:13:42 -469.536368 5.0499 BFGS: 554 16:13:42 -469.552413 4.9924 BFGS: 555 16:13:42 -469.567100 5.0093 BFGS: 556 16:13:42 -469.582958 5.0647 BFGS: 557 16:13:42 -469.602763 5.1000 BFGS: 558 16:13:42 -469.627970 5.0469 BFGS: 559 16:13:43 -469.656064 4.8518 BFGS: 560 16:13:43 -469.682256 4.5570 BFGS: 561 16:13:43 -469.704439 4.2647 BFGS: 562 16:13:43 -469.724432 4.0541 BFGS: 563 16:13:43 -469.743443 3.9436 BFGS: 564 16:13:43 -469.761163 3.9305 BFGS: 565 16:13:43 -469.777226 3.9796 BFGS: 566 16:13:43 -469.790192 4.0376 BFGS: 567 16:13:43 -469.802162 4.0652 BFGS: 568 16:13:43 -469.812895 4.0503 BFGS: 569 16:13:43 -469.824613 3.9916 BFGS: 570 16:13:43 -469.836432 4.0825 BFGS: 571 16:13:43 -469.850619 4.1573 BFGS: 572 16:13:43 -469.869134 4.1904 BFGS: 573 16:13:43 -469.894024 4.1265 BFGS: 574 16:13:43 -469.926357 3.9170 BFGS: 575 16:13:44 -469.958271 3.9785 BFGS: 576 16:13:44 -469.984386 4.0572 BFGS: 577 16:13:44 -470.008699 4.0855 BFGS: 578 16:13:44 -470.035649 4.0540 BFGS: 579 16:13:44 -470.066243 3.9762 BFGS: 580 16:13:44 -470.095474 3.8758 BFGS: 581 16:13:44 -470.119229 3.8004 BFGS: 582 16:13:44 -470.138272 3.7371 BFGS: 583 16:13:44 -470.157294 3.6863 BFGS: 584 16:13:44 -470.179933 3.6152 BFGS: 585 16:13:44 -470.208615 3.5650 BFGS: 586 16:13:44 -470.243159 3.5007 BFGS: 587 16:13:44 -470.283846 3.5267 BFGS: 588 16:13:44 -470.319826 3.5893 BFGS: 589 16:13:44 -470.352594 3.6085 BFGS: 590 16:13:44 -470.388365 3.5517 BFGS: 591 16:13:44 -470.435236 3.5945 BFGS: 592 16:13:45 -470.501716 3.5871 BFGS: 593 16:13:45 -470.580594 3.5510 BFGS: 594 16:13:45 -470.660697 3.7258 BFGS: 595 16:13:45 -470.738886 3.7614 BFGS: 596 16:13:45 -470.846024 3.6567 BFGS: 597 16:13:45 -470.987208 3.5083 BFGS: 598 16:13:45 -471.094199 3.4819 BFGS: 599 16:13:45 -471.196715 3.3540 BFGS: 600 16:13:45 -471.262808 3.2692 BFGS: 601 16:13:45 -471.362796 3.2574 BFGS: 602 16:13:45 -471.497883 3.5393 BFGS: 603 16:13:45 -471.638669 3.5885 BFGS: 604 16:13:45 -471.810724 3.4148 BFGS: 605 16:13:45 -471.927307 3.2900 BFGS: 606 16:13:45 -472.009290 3.1541 BFGS: 607 16:13:45 -472.057564 3.1441 BFGS: 608 16:13:45 -472.114309 3.2052 BFGS: 609 16:13:46 -472.173562 3.2653 BFGS: 610 16:13:46 -472.241355 3.5000 BFGS: 611 16:13:46 -472.319576 3.6279 BFGS: 612 16:13:46 -472.385453 3.6143 BFGS: 613 16:13:46 -472.447245 3.5278 BFGS: 614 16:13:46 -472.515495 3.4393 BFGS: 615 16:13:46 -472.596113 3.3484 BFGS: 616 16:13:46 -472.692010 3.2598 BFGS: 617 16:13:46 -472.797909 3.1107 BFGS: 618 16:13:46 -472.889250 2.9182 BFGS: 619 16:13:46 -472.960375 2.7219 BFGS: 620 16:13:46 -473.025425 2.5023 BFGS: 621 16:13:46 -473.094159 2.3103 BFGS: 622 16:13:46 -473.180935 1.9676 BFGS: 623 16:13:46 -473.285820 1.8106 BFGS: 624 16:13:46 -473.400020 1.6945 BFGS: 625 16:13:46 -473.517842 1.6852 BFGS: 626 16:13:47 -473.624225 1.6784 BFGS: 627 16:13:47 -473.723433 1.6253 BFGS: 628 16:13:47 -473.800149 1.4687 BFGS: 629 16:13:47 -473.848228 1.2545 BFGS: 630 16:13:47 -473.891272 0.9934 BFGS: 631 16:13:47 -473.918999 0.8640 BFGS: 632 16:13:47 -473.952942 0.8582 BFGS: 633 16:13:47 -473.989296 0.9556 BFGS: 634 16:13:47 -474.020558 1.1304 BFGS: 635 16:13:47 -474.042187 1.1572 BFGS: 636 16:13:47 -474.062801 1.1215 BFGS: 637 16:13:47 -474.085782 0.9301 BFGS: 638 16:13:47 -474.106406 0.7052 BFGS: 639 16:13:47 -474.121518 0.5417 BFGS: 640 16:13:47 -474.135004 0.5084 BFGS: 641 16:13:47 -474.150709 0.5302 BFGS: 642 16:13:47 -474.171005 0.5538 BFGS: 643 16:13:47 -474.193747 0.5787 BFGS: 644 16:13:48 -474.211777 0.5534 BFGS: 645 16:13:48 -474.224660 0.6615 BFGS: 646 16:13:48 -474.237732 0.6266 BFGS: 647 16:13:48 -474.249724 0.5791 BFGS: 648 16:13:48 -474.260323 0.5744 BFGS: 649 16:13:48 -474.268040 0.5545 BFGS: 650 16:13:48 -474.273747 0.5265 BFGS: 651 16:13:48 -474.279271 0.4941 BFGS: 652 16:13:48 -474.285940 0.5602 BFGS: 653 16:13:48 -474.294208 0.6566 BFGS: 654 16:13:48 -474.304471 0.6507 BFGS: 655 16:13:48 -474.316606 0.5164 BFGS: 656 16:13:48 -474.328953 0.3666 BFGS: 657 16:13:48 -474.338172 0.3702 BFGS: 658 16:13:48 -474.342837 0.3887 BFGS: 659 16:13:48 -474.344752 0.3730 BFGS: 660 16:13:48 -474.345932 0.3537 BFGS: 661 16:13:48 -474.347268 0.3320 BFGS: 662 16:13:49 -474.349286 0.3265 BFGS: 663 16:13:49 -474.352882 0.3453 BFGS: 664 16:13:49 -474.358106 0.3503 BFGS: 665 16:13:49 -474.362816 0.2986 BFGS: 666 16:13:49 -474.367776 0.4149 BFGS: 667 16:13:49 -474.369467 0.4333 BFGS: 668 16:13:49 -474.370494 0.3946 BFGS: 669 16:13:49 -474.370957 0.3527 BFGS: 670 16:13:49 -474.371222 0.3521 BFGS: 671 16:13:49 -474.371355 0.3746 BFGS: 672 16:13:49 -474.371425 0.3865 BFGS: 673 16:13:49 -474.371457 0.3881 BFGS: 674 16:13:49 -474.371473 0.3864 BFGS: 675 16:13:49 -474.371477 0.3844 BFGS: 676 16:13:49 -474.371484 0.3788 BFGS: 677 16:13:49 -474.371487 0.3773 BFGS: 678 16:13:49 -474.371500 0.3739 BFGS: 679 16:13:49 -474.371521 0.3716 BFGS: 680 16:13:50 -474.371580 0.3693 BFGS: 681 16:13:50 -474.371720 0.3678 BFGS: 682 16:13:50 -474.372085 0.3677 BFGS: 683 16:13:50 -474.373014 0.3697 BFGS: 684 16:13:50 -474.375391 0.3743 BFGS: 685 16:13:50 -474.381322 0.4664 BFGS: 686 16:13:50 -474.395346 0.6242 BFGS: 687 16:13:50 -474.416076 0.7232 BFGS: 688 16:13:50 -474.439127 0.7409 BFGS: 689 16:13:50 -474.463947 0.6872 BFGS: 690 16:13:50 -474.488211 0.5627 BFGS: 691 16:13:50 -474.508711 0.3681 BFGS: 692 16:13:50 -474.521445 0.1298 BFGS: 693 16:13:50 -474.523602 0.0519 BFGS: 694 16:13:50 -474.523739 0.0474 BFGS: 695 16:13:50 -474.523800 0.0437 BFGS: 696 16:13:50 -474.523817 0.0433 BFGS: 697 16:13:50 -474.523860 0.0439 BFGS: 698 16:13:50 -474.523891 0.0449 BFGS: 699 16:13:50 -474.524028 0.0603 BFGS: 700 16:13:51 -474.524316 0.0900 BFGS: 701 16:13:51 -474.525143 0.1446 BFGS: 702 16:13:51 -474.527497 0.2618 BFGS: 703 16:13:51 -474.532272 0.3862 BFGS: 704 16:13:51 -474.538256 0.4807 BFGS: 705 16:13:51 -474.544974 0.5617 BFGS: 706 16:13:51 -474.554176 0.6218 BFGS: 707 16:13:51 -474.566279 0.6569 BFGS: 708 16:13:51 -474.581118 0.6739 BFGS: 709 16:13:51 -474.598291 0.6785 BFGS: 710 16:13:51 -474.617723 0.6742 BFGS: 711 16:13:51 -474.639091 0.6633 BFGS: 712 16:13:51 -474.662151 0.6476 BFGS: 713 16:13:51 -474.687366 0.6292 BFGS: 714 16:13:51 -474.714154 0.6107 BFGS: 715 16:13:51 -474.743872 0.5837 BFGS: 716 16:13:51 -474.775553 0.5565 BFGS: 717 16:13:51 -474.809867 0.5296 BFGS: 718 16:13:51 -474.845559 0.5043 BFGS: 719 16:13:52 -474.884295 0.4782 BFGS: 720 16:13:52 -474.925568 0.4531 BFGS: 721 16:13:52 -474.969551 0.4297 BFGS: 722 16:13:52 -475.016965 0.4068 BFGS: 723 16:13:52 -475.067125 0.3880 BFGS: 724 16:13:52 -475.120683 0.3694 BFGS: 725 16:13:52 -475.178461 0.3520 BFGS: 726 16:13:52 -475.241041 0.3363 BFGS: 727 16:13:52 -475.308596 0.3233 BFGS: 728 16:13:52 -475.381613 0.3106 BFGS: 729 16:13:52 -475.460939 0.2995 BFGS: 730 16:13:52 -475.546901 0.2908 BFGS: 731 16:13:52 -475.635384 0.2890 BFGS: 732 16:13:52 -475.732835 0.2864 BFGS: 733 16:13:52 -475.836227 0.2846 BFGS: 734 16:13:52 -475.945524 0.2868 BFGS: 735 16:13:52 -476.060762 0.3040 BFGS: 736 16:13:52 -476.182781 0.3227 BFGS: 737 16:13:53 -476.310715 0.3364 BFGS: 738 16:13:53 -476.445460 0.3459 BFGS: 739 16:13:53 -476.587025 0.3451 BFGS: 740 16:13:53 -476.736888 0.3315 BFGS: 741 16:13:53 -476.896150 0.3076 BFGS: 742 16:13:53 -477.071702 0.2829 BFGS: 743 16:13:53 -477.251050 0.2607 BFGS: 744 16:13:53 -477.432318 0.2666 BFGS: 745 16:13:53 -477.600393 0.6621 BFGS: 746 16:13:53 -477.754472 1.2392 BFGS: 747 16:13:53 -477.896920 1.7609 BFGS: 748 16:13:53 -478.030203 1.9937 BFGS: 749 16:13:53 -478.160246 1.9460 BFGS: 750 16:13:53 -478.278235 1.6385 BFGS: 751 16:13:53 -478.368233 1.0800 BFGS: 752 16:13:53 -478.421471 0.8994 BFGS: 753 16:13:53 -478.451045 0.7298 BFGS: 754 16:13:53 -478.470766 0.4685 BFGS: 755 16:13:54 -478.488087 0.2427 BFGS: 756 16:13:54 -478.492730 0.0933 BFGS: 757 16:13:54 -478.493679 0.0194 BFGS: 758 16:13:54 -478.493755 0.0086 BFGS: 759 16:13:54 -478.493767 0.0024 BFGS: 760 16:13:54 -478.493768 0.0007 BFGS: 761 16:13:54 -478.493768 0.0003 BFGS: 762 16:13:54 -478.493768 0.0001 BFGS: 763 16:13:54 -478.493768 0.0000 BFGS: 764 16:13:54 -478.493768 0.0000 BFGS: 765 16:13:54 -478.493768 0.0000 BFGS: 766 16:13:54 -478.493768 0.0000 BFGS: 767 16:13:54 -478.493768 0.0000 BFGS: 768 16:13:54 -478.493768 0.0000 BFGS: 769 16:13:54 -478.493768 0.0000 BFGS: 770 16:13:54 -478.493768 0.0000 BFGS: 771 16:13:54 -478.493768 0.0000 Minimization converged after 771 steps. Maximum force component: 1.5027098957421356e-08 eV/Angstrom Maximum stress component: 5.855821069923896e-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', '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', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.81425850e-28 3.63085659e-28 7.95400196e-01] [0.00000000e+00 0.00000000e+00 4.60967310e-02] [1.82420177e-28 3.63085659e-28 7.19992595e-01] [0.00000000e+00 0.00000000e+00 2.29075478e-01] [0.00000000e+00 0.00000000e+00 6.45736864e-01] [5.60163586e-29 1.12383656e-28 3.45323255e-01] [1.30901736e-28 2.59346899e-28 5.71208270e-01] [7.81842537e-29 1.55608139e-28 4.20629509e-01] [0.00000000e+00 0.00000000e+00 9.70789009e-01] [0.00000000e+00 0.00000000e+00 4.96081829e-01] [3.33333333e-01 6.66666667e-01 6.65896342e-01] [3.33333333e-01 6.66666667e-01 9.14306533e-01] [3.33333333e-01 6.66666667e-01 4.09678051e-01] [3.33333333e-01 6.66666667e-01 3.60714081e-02] [3.33333333e-01 6.66666667e-01 1.13827282e-01] [3.33333333e-01 6.66666667e-01 2.94321429e-01] [3.33333333e-01 6.66666667e-01 8.04987624e-01] [3.33333333e-01 6.66666667e-01 4.83352261e-01] [3.33333333e-01 6.66666667e-01 5.90777541e-01] [6.66666667e-01 3.33333333e-01 9.88128788e-02] [6.66666667e-01 3.33333333e-01 1.73898229e-01] [6.66666667e-01 3.33333333e-01 2.81239474e-01] [6.66666667e-01 3.33333333e-01 2.59340124e-02] [6.66666667e-01 3.33333333e-01 4.30622841e-01] [6.66666667e-01 3.33333333e-01 8.59093949e-01] [6.66666667e-01 3.33333333e-01 7.84764273e-01] [6.66666667e-01 3.33333333e-01 6.56057650e-01] [6.66666667e-01 3.33333333e-01 5.80558725e-01] [0.00000000e+00 0.00000000e+00 7.57547707e-01] [0.00000000e+00 0.00000000e+00 6.07396135e-01] [0.00000000e+00 0.00000000e+00 6.82893609e-01] [4.25676324e-28 8.47199870e-28 5.33648382e-01] [0.00000000e+00 0.00000000e+00 8.76045275e-03] [0.00000000e+00 0.00000000e+00 4.59340054e-01] [3.89166573e-29 7.78040697e-29 1.91456222e-01] [0.00000000e+00 0.00000000e+00 9.32222142e-01] [6.00463577e-29 1.21028553e-28 3.08250168e-01] [0.00000000e+00 0.00000000e+00 3.82851878e-01] [3.33333333e-01 6.66666667e-01 9.53261192e-01] [3.33333333e-01 6.66666667e-01 5.53070899e-01] [3.33333333e-01 6.66666667e-01 7.68294530e-01] [3.33333333e-01 6.66666667e-01 7.62042395e-02] [3.33333333e-01 6.66666667e-01 8.76587871e-01] [3.33333333e-01 6.66666667e-01 2.57480898e-01] [3.33333333e-01 6.66666667e-01 4.46076191e-01] [3.33333333e-01 6.66666667e-01 3.64949377e-01] [3.33333333e-01 6.66666667e-01 6.29465582e-01] [6.66666667e-01 3.33333333e-01 9.88036813e-01] [6.66666667e-01 3.33333333e-01 3.93754451e-01] [6.66666667e-01 3.33333333e-01 8.21972854e-01] [6.66666667e-01 3.33333333e-01 7.39594649e-01] [6.66666667e-01 3.33333333e-01 6.18318638e-01] [6.66666667e-01 3.33333333e-01 6.19949595e-02] [6.66666667e-01 3.33333333e-01 5.12792847e-01] [6.66666667e-01 3.33333333e-01 1.36068577e-01] [6.66666667e-01 3.33333333e-01 2.43232366e-01]] cellpar = Cell([[3.3717857853903577, 3.57249530537946e-17, -4.456844523249206e-17], [-1.6858928926951788, 2.920052146267313, -2.0767410386205993e-14], [-1.59809247589171e-15, -5.607906599798382e-13, 57.56581390146024]]) forces = [[ 4.35131670e-26 1.52693152e-23 -1.56741297e-09] [ 8.93661172e-26 3.13596895e-23 -3.21910862e-09] [ 3.47156458e-26 1.21821548e-23 -1.25051237e-09] [ 1.80854796e-25 6.34642125e-23 -6.51467528e-09] [-3.34920837e-25 -1.17527915e-22 1.20643773e-08] [-2.15119462e-25 -7.54881128e-23 7.74894264e-09] [-2.68809746e-26 -9.43287057e-24 9.68295142e-10] [ 2.16307068e-25 7.58250134e-23 -7.78354605e-09] [-1.33808235e-26 -4.71545978e-24 4.84042390e-10] [-3.49189630e-26 -1.22934239e-23 1.26192418e-09] [-4.87514806e-26 -1.71075050e-23 1.75610530e-09] [-6.68778614e-26 -2.34707680e-23 2.40930165e-09] [-1.46704325e-26 -5.06819333e-24 5.20276122e-10] [-4.48716184e-26 -1.57460127e-23 1.61634653e-09] [ 1.00421434e-25 3.52391387e-23 -3.61733860e-09] [ 2.76945979e-25 9.72237344e-23 -9.98011939e-09] [-1.35316063e-25 -4.74841007e-23 4.87429820e-09] [-1.80054857e-25 -6.31735479e-23 6.48483821e-09] [-2.33238030e-25 -8.18461452e-23 8.40160206e-09] [-6.31299494e-26 -2.21530897e-23 2.27404044e-09] [ 2.29979332e-25 8.07076174e-23 -8.28472959e-09] [ 7.15436592e-26 2.50856045e-23 -2.57507154e-09] [-1.82671081e-25 -6.41015697e-23 6.58010073e-09] [ 1.93559129e-25 6.79223219e-23 -6.97230539e-09] [ 5.87109935e-26 2.06024228e-23 -2.11486267e-09] [ 1.96005542e-25 6.87957823e-23 -7.06196208e-09] [ 6.69937659e-26 2.34789848e-23 -2.41015521e-09] [ 1.10060841e-25 3.86167492e-23 -3.96405425e-09] [-6.59956089e-26 -2.31586855e-23 2.37726602e-09] [ 1.53226069e-25 5.37489848e-23 -5.51740089e-09] [ 2.73868664e-26 9.61039435e-24 -9.86518165e-10] [ 1.20591826e-25 4.23171817e-23 -4.34390795e-09] [-3.79502312e-26 -1.33172113e-23 1.36702724e-09] [ 1.83694199e-26 6.45103750e-24 -6.62206507e-10] [-1.81686905e-25 -6.37562101e-23 6.54464917e-09] [-4.00524388e-26 -1.40549023e-23 1.44275208e-09] [ 7.44283487e-26 2.61178395e-23 -2.68102662e-09] [-1.59946185e-25 -5.61271192e-23 5.76151411e-09] [ 1.01987991e-25 3.57888632e-23 -3.67376846e-09] [-1.02086507e-25 -3.58134529e-23 3.67629514e-09] [-1.29501278e-25 -4.54436198e-23 4.66484046e-09] [-2.00844655e-25 -7.04789043e-23 7.23474155e-09] [ 3.25987755e-26 1.14393185e-23 -1.17425936e-09] [-3.44867792e-25 -1.21018426e-22 1.24226823e-08] [-1.78279904e-25 -6.25606506e-23 6.42192360e-09] [ 2.46809335e-25 8.66084860e-23 -8.89046188e-09] [-9.72210437e-26 -3.41160816e-23 3.50205548e-09] [ 1.06700083e-26 3.74423950e-24 -3.84350543e-10] [-3.19999240e-26 -1.12191934e-23 1.15166578e-09] [-4.11031027e-27 -1.45233998e-24 1.49081867e-10] [ 2.09335661e-26 7.35084079e-24 -7.54571100e-10] [ 4.17169361e-25 1.46389952e-22 -1.50270990e-08] [ 3.71220620e-25 1.30265964e-22 -1.33719528e-08] [-2.88470650e-26 -1.01227963e-23 1.03911682e-09] [-1.83232215e-25 -6.42985562e-23 6.60032162e-09] [-8.28099724e-26 -2.90590562e-23 2.98294594e-09]] stress = [-4.70470575e-11 -4.70470575e-11 5.85582107e-11 -2.36537284e-26 -3.12814473e-26 -7.15147881e-28] energy per atom = -8.544531572965877 =============================================== ==== 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', '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', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 3.1249729e-01] [0.0000000e+00 0.0000000e+00 5.9818743e-01] [0.0000000e+00 0.0000000e+00 6.6964164e-01] [0.0000000e+00 0.0000000e+00 4.9107699e-01] [0.0000000e+00 0.0000000e+00 7.7678890e-01] [0.0000000e+00 0.0000000e+00 4.1961772e-01] [0.0000000e+00 0.0000000e+00 8.8396116e-01] [0.0000000e+00 0.0000000e+00 9.9109943e-01] [0.0000000e+00 0.0000000e+00 2.0534740e-01] [0.0000000e+00 0.0000000e+00 9.8203232e-02] [3.3333333e-01 6.6666667e-01 5.6249781e-01] [3.3333333e-01 6.6666667e-01 1.3391723e-01] [3.3333333e-01 6.6666667e-01 2.4106761e-01] [3.3333333e-01 6.6666667e-01 2.6777804e-02] [3.3333333e-01 6.6666667e-01 9.5532536e-01] [3.3333333e-01 6.6666667e-01 3.4821662e-01] [3.3333333e-01 6.6666667e-01 8.1250907e-01] [3.3333333e-01 6.6666667e-01 4.5539061e-01] [3.3333333e-01 6.6666667e-01 7.0535703e-01] [6.6666667e-01 3.3333333e-01 6.2487162e-02] [6.6666667e-01 3.3333333e-01 1.6963069e-01] [6.6666667e-01 3.3333333e-01 2.7678280e-01] [6.6666667e-01 3.3333333e-01 3.8393113e-01] [6.6666667e-01 3.3333333e-01 5.2678762e-01] [6.6666667e-01 3.3333333e-01 6.3395968e-01] [6.6666667e-01 3.3333333e-01 7.4107518e-01] [6.6666667e-01 3.3333333e-01 8.4820172e-01] [6.6666667e-01 3.3333333e-01 9.1963748e-01] [0.0000000e+00 0.0000000e+00 2.8570803e-01] [0.0000000e+00 0.0000000e+00 4.6429557e-01] [0.0000000e+00 0.0000000e+00 5.7141582e-01] [0.0000000e+00 0.0000000e+00 7.1433892e-02] [0.0000000e+00 0.0000000e+00 3.9284155e-01] [0.0000000e+00 0.0000000e+00 6.4286040e-01] [0.0000000e+00 0.0000000e+00 1.7857175e-01] [0.0000000e+00 0.0000000e+00 9.6430174e-01] [0.0000000e+00 0.0000000e+00 7.5000540e-01] [0.0000000e+00 0.0000000e+00 8.5716268e-01] [3.3333333e-01 6.6666667e-01 5.3571106e-01] [3.3333333e-01 6.6666667e-01 7.8572182e-01] [3.3333333e-01 6.6666667e-01 9.2856290e-01] [3.3333333e-01 6.6666667e-01 4.2857195e-01] [3.3333333e-01 6.6666667e-01 6.7856875e-01] [3.3333333e-01 6.6666667e-01 3.2142428e-01] [3.3333333e-01 6.6666667e-01 1.6796052e-05] [3.3333333e-01 6.6666667e-01 2.1428972e-01] [3.3333333e-01 6.6666667e-01 1.0715229e-01] [6.6666667e-01 3.3333333e-01 6.0715167e-01] [6.6666667e-01 3.3333333e-01 7.1429237e-01] [6.6666667e-01 3.3333333e-01 5.0000102e-01] [6.6666667e-01 3.3333333e-01 3.5713554e-02] [6.6666667e-01 3.3333333e-01 8.2143443e-01] [6.6666667e-01 3.3333333e-01 1.4286021e-01] [6.6666667e-01 3.3333333e-01 8.9286516e-01] [6.6666667e-01 3.3333333e-01 3.5714633e-01] [6.6666667e-01 3.3333333e-01 2.5000505e-01]] spacegroup = 156 cell = [[3.7978, 0, 0], [-1.8989, 3.2889912784925, 0], [0, 0, 86.8752]] ========================================= Step Time Energy fmax BFGS: 0 16:13:59 -162.742869 3.2214 BFGS: 1 16:13:59 -163.184174 3.2123 BFGS: 2 16:13:59 -163.662228 3.2020 BFGS: 3 16:13:59 -164.138746 3.1914 BFGS: 4 16:13:59 -164.613664 3.1804 BFGS: 5 16:13:59 -165.086913 3.1689 BFGS: 6 16:13:59 -165.558426 3.1571 BFGS: 7 16:13:59 -166.028132 3.1448 BFGS: 8 16:13:59 -166.495960 3.1321 BFGS: 9 16:13:59 -166.961839 3.1190 BFGS: 10 16:13:59 -167.425697 3.1053 BFGS: 11 16:13:59 -167.887458 3.0912 BFGS: 12 16:13:59 -168.347050 3.0766 BFGS: 13 16:13:59 -168.804395 3.0614 BFGS: 14 16:13:59 -169.259417 3.0458 BFGS: 15 16:14:00 -169.712037 3.0296 BFGS: 16 16:14:00 -170.162176 3.0129 BFGS: 17 16:14:00 -170.610369 2.9995 BFGS: 18 16:14:00 -171.060057 3.0003 BFGS: 19 16:14:00 -171.506130 2.9820 BFGS: 20 16:14:00 -171.949412 2.9632 BFGS: 21 16:14:00 -172.389857 2.9453 BFGS: 22 16:14:00 -172.827316 2.9256 BFGS: 23 16:14:00 -173.261694 2.9051 BFGS: 24 16:14:00 -173.692912 2.8840 BFGS: 25 16:14:00 -174.120884 2.8622 BFGS: 26 16:14:00 -174.545518 2.8398 BFGS: 27 16:14:00 -174.966718 2.8167 BFGS: 28 16:14:00 -175.384389 2.7930 BFGS: 29 16:14:00 -175.798430 2.7685 BFGS: 30 16:14:00 -176.208741 2.7434 BFGS: 31 16:14:00 -176.615218 2.7176 BFGS: 32 16:14:00 -177.017757 2.6911 BFGS: 33 16:14:00 -177.416250 2.6639 BFGS: 34 16:14:00 -177.810588 2.6359 BFGS: 35 16:14:00 -178.200661 2.6072 BFGS: 36 16:14:00 -178.586357 2.5777 BFGS: 37 16:14:00 -178.967560 2.5475 BFGS: 38 16:14:00 -179.344153 2.5164 BFGS: 39 16:14:01 -179.716019 2.4846 BFGS: 40 16:14:01 -180.083036 2.4520 BFGS: 41 16:14:01 -180.445082 2.4185 BFGS: 42 16:14:01 -180.802032 2.3843 BFGS: 43 16:14:01 -181.153779 2.3493 BFGS: 44 16:14:01 -181.500171 2.3132 BFGS: 45 16:14:01 -181.841080 2.2763 BFGS: 46 16:14:01 -182.176372 2.2385 BFGS: 47 16:14:01 -182.505910 2.1998 BFGS: 48 16:14:01 -182.829557 2.1601 BFGS: 49 16:14:01 -183.147171 2.1195 BFGS: 50 16:14:01 -183.458610 2.0780 BFGS: 51 16:14:01 -183.763729 2.0354 BFGS: 52 16:14:01 -184.062381 1.9919 BFGS: 53 16:14:01 -184.354413 1.9473 BFGS: 54 16:14:01 -184.639675 1.9018 BFGS: 55 16:14:01 -184.918011 1.8551 BFGS: 56 16:14:01 -185.189265 1.8076 BFGS: 57 16:14:01 -185.453292 1.7596 BFGS: 58 16:14:01 -185.710039 1.7098 BFGS: 59 16:14:01 -185.959204 1.6589 BFGS: 60 16:14:02 -186.200627 1.6068 BFGS: 61 16:14:02 -186.434137 1.5535 BFGS: 62 16:14:02 -186.659562 1.4991 BFGS: 63 16:14:02 -186.876726 1.4435 BFGS: 64 16:14:02 -187.085449 1.3867 BFGS: 65 16:14:02 -187.285550 1.3286 BFGS: 66 16:14:02 -187.476844 1.2693 BFGS: 67 16:14:02 -187.659144 1.2087 BFGS: 68 16:14:02 -187.832260 1.1469 BFGS: 69 16:14:02 -187.995998 1.0837 BFGS: 70 16:14:02 -188.150164 1.0192 BFGS: 71 16:14:02 -188.294559 0.9534 BFGS: 72 16:14:02 -188.428982 0.8862 BFGS: 73 16:14:02 -188.553232 0.8177 BFGS: 74 16:14:02 -188.667126 0.7480 BFGS: 75 16:14:02 -188.770518 0.6768 BFGS: 76 16:14:02 -188.863118 0.6041 BFGS: 77 16:14:02 -188.944711 0.5299 BFGS: 78 16:14:02 -189.015085 0.4542 BFGS: 79 16:14:02 -189.074029 0.3770 BFGS: 80 16:14:02 -189.121335 0.2984 BFGS: 81 16:14:02 -189.156797 0.2183 BFGS: 82 16:14:03 -189.180222 0.1368 BFGS: 83 16:14:03 -189.191446 0.0542 BFGS: 84 16:14:03 -189.192509 0.0194 BFGS: 85 16:14:03 -189.192522 0.0198 BFGS: 86 16:14:03 -189.193495 0.0468 BFGS: 87 16:14:03 -189.194023 0.0580 BFGS: 88 16:14:03 -189.194900 0.0726 BFGS: 89 16:14:03 -189.195939 0.0890 BFGS: 90 16:14:03 -189.196977 0.1047 BFGS: 91 16:14:03 -189.198293 0.1191 BFGS: 92 16:14:03 -189.199990 0.1320 BFGS: 93 16:14:03 -189.202159 0.1465 BFGS: 94 16:14:03 -189.205092 0.1631 BFGS: 95 16:14:03 -189.209149 0.1826 BFGS: 96 16:14:03 -189.214720 0.2043 BFGS: 97 16:14:03 -189.222124 0.2273 BFGS: 98 16:14:03 -189.231677 0.2521 BFGS: 99 16:14:03 -189.243690 0.2788 BFGS: 100 16:14:03 -189.258437 0.3064 BFGS: 101 16:14:03 -189.276189 0.3358 BFGS: 102 16:14:03 -189.297172 0.3659 BFGS: 103 16:14:03 -189.321580 0.3967 BFGS: 104 16:14:04 -189.349580 0.4284 BFGS: 105 16:14:04 -189.381284 0.4609 BFGS: 106 16:14:04 -189.416788 0.4943 BFGS: 107 16:14:04 -189.456171 0.5289 BFGS: 108 16:14:04 -189.499421 0.5638 BFGS: 109 16:14:04 -189.546627 0.5990 BFGS: 110 16:14:04 -189.597794 0.6348 BFGS: 111 16:14:04 -189.652899 0.6708 BFGS: 112 16:14:04 -189.711992 0.7074 BFGS: 113 16:14:04 -189.775030 0.7449 BFGS: 114 16:14:04 -189.841982 0.7825 BFGS: 115 16:14:04 -189.912928 0.8207 BFGS: 116 16:14:04 -189.987932 0.8598 BFGS: 117 16:14:04 -190.067033 0.8995 BFGS: 118 16:14:04 -190.150415 0.9395 BFGS: 119 16:14:04 -190.238394 0.9807 BFGS: 120 16:14:04 -190.331178 1.0224 BFGS: 121 16:14:04 -190.429351 1.0657 BFGS: 122 16:14:04 -190.533587 1.1103 BFGS: 123 16:14:04 -190.644996 1.1563 BFGS: 124 16:14:04 -190.765217 1.2045 BFGS: 125 16:14:04 -190.896638 1.2554 BFGS: 126 16:14:05 -191.043044 1.3100 BFGS: 127 16:14:05 -191.210659 1.5502 BFGS: 128 16:14:05 -191.410215 1.8955 BFGS: 129 16:14:05 -191.661026 2.3670 BFGS: 130 16:14:05 -191.999741 3.0383 BFGS: 131 16:14:05 -192.403669 3.7947 BFGS: 132 16:14:05 -192.835327 4.5225 BFGS: 133 16:14:05 -193.294313 5.1843 BFGS: 134 16:14:05 -193.778280 5.7578 BFGS: 135 16:14:05 -194.283134 6.2351 BFGS: 136 16:14:05 -194.804532 6.6200 BFGS: 137 16:14:05 -195.337877 6.9256 BFGS: 138 16:14:05 -195.879435 7.1571 BFGS: 139 16:14:05 -196.426230 7.3261 BFGS: 140 16:14:05 -196.975158 7.4360 BFGS: 141 16:14:05 -197.523068 7.4887 BFGS: 142 16:14:05 -198.064867 7.4822 BFGS: 143 16:14:05 -198.604049 7.3993 BFGS: 144 16:14:05 -199.138906 7.2399 BFGS: 145 16:14:05 -199.668040 7.0032 BFGS: 146 16:14:05 -200.190490 6.6944 BFGS: 147 16:14:06 -200.705070 6.3133 BFGS: 148 16:14:06 -201.212129 5.8686 BFGS: 149 16:14:06 -201.712984 5.3683 BFGS: 150 16:14:06 -202.210377 4.8226 BFGS: 151 16:14:06 -202.709334 4.2430 BFGS: 152 16:14:06 -203.177702 3.6903 BFGS: 153 16:14:06 -203.602416 3.2013 BFGS: 154 16:14:06 -204.003754 2.7627 BFGS: 155 16:14:06 -204.395817 2.5432 BFGS: 156 16:14:06 -204.787874 2.8781 BFGS: 157 16:14:06 -205.280221 3.3905 BFGS: 158 16:14:06 -205.877407 4.0909 BFGS: 159 16:14:06 -206.520611 4.8132 BFGS: 160 16:14:06 -207.199264 5.5016 BFGS: 161 16:14:06 -207.905783 6.1230 BFGS: 162 16:14:06 -208.635045 6.6595 BFGS: 163 16:14:06 -209.383700 7.1045 BFGS: 164 16:14:06 -210.152925 7.4671 BFGS: 165 16:14:06 -210.942069 7.7384 BFGS: 166 16:14:06 -211.755790 7.9144 BFGS: 167 16:14:06 -212.606943 7.9957 BFGS: 168 16:14:06 -213.521662 7.9756 BFGS: 169 16:14:07 -214.555767 7.8399 BFGS: 170 16:14:07 -215.785413 7.5579 BFGS: 171 16:14:07 -217.098533 7.0645 BFGS: 172 16:14:07 -218.038559 6.5457 BFGS: 173 16:14:07 -219.247246 6.9144 BFGS: 174 16:14:07 -220.462347 7.2053 BFGS: 175 16:14:07 -221.485529 7.3894 BFGS: 176 16:14:07 -222.297458 7.4947 BFGS: 177 16:14:07 -222.989697 7.5526 BFGS: 178 16:14:07 -223.608025 7.5798 BFGS: 179 16:14:07 -224.177210 7.5788 BFGS: 180 16:14:07 -224.711862 7.5562 BFGS: 181 16:14:07 -225.220734 7.5164 BFGS: 182 16:14:07 -225.709472 7.4585 BFGS: 183 16:14:07 -226.182599 7.3864 BFGS: 184 16:14:07 -226.642116 7.3023 BFGS: 185 16:14:07 -227.091224 7.2079 BFGS: 186 16:14:07 -227.531411 7.1046 BFGS: 187 16:14:07 -227.964723 6.9937 BFGS: 188 16:14:07 -228.392237 6.8758 BFGS: 189 16:14:07 -228.815432 6.7513 BFGS: 190 16:14:08 -229.235295 6.6204 BFGS: 191 16:14:08 -229.652505 6.4830 BFGS: 192 16:14:08 -230.067499 6.3390 BFGS: 193 16:14:08 -230.480540 6.1883 BFGS: 194 16:14:08 -230.892055 6.2216 BFGS: 195 16:14:08 -231.302222 6.3313 BFGS: 196 16:14:08 -231.711562 6.4364 BFGS: 197 16:14:08 -232.120537 6.5366 BFGS: 198 16:14:08 -232.531391 6.6320 BFGS: 199 16:14:08 -232.944000 6.7223 BFGS: 200 16:14:08 -233.363259 6.8084 BFGS: 201 16:14:08 -233.797142 6.8937 BFGS: 202 16:14:08 -234.261181 6.9756 BFGS: 203 16:14:08 -234.778820 7.0602 BFGS: 204 16:14:08 -235.386407 7.1525 BFGS: 205 16:14:08 -236.095924 7.2574 BFGS: 206 16:14:08 -236.893923 7.3698 BFGS: 207 16:14:08 -237.794299 7.4701 BFGS: 208 16:14:08 -238.805373 7.5537 BFGS: 209 16:14:08 -239.943134 7.6059 BFGS: 210 16:14:08 -241.218675 7.6077 BFGS: 211 16:14:09 -242.492088 7.5469 BFGS: 212 16:14:09 -243.766293 7.4202 BFGS: 213 16:14:09 -245.084257 7.2039 BFGS: 214 16:14:09 -246.407725 6.8832 BFGS: 215 16:14:09 -247.431928 6.5736 BFGS: 216 16:14:09 -248.288100 6.2808 BFGS: 217 16:14:09 -249.066521 5.9884 BFGS: 218 16:14:09 -249.803871 5.6942 BFGS: 219 16:14:09 -250.515669 5.9863 BFGS: 220 16:14:09 -251.209960 6.2957 BFGS: 221 16:14:09 -251.894212 6.6005 BFGS: 222 16:14:09 -252.574538 6.9014 BFGS: 223 16:14:09 -253.255831 7.1991 BFGS: 224 16:14:09 -253.941269 7.4943 BFGS: 225 16:14:09 -254.630394 7.7852 BFGS: 226 16:14:09 -255.331431 8.0756 BFGS: 227 16:14:09 -256.057449 8.3779 BFGS: 228 16:14:09 -256.830538 8.7045 BFGS: 229 16:14:09 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3.8111 BFGS: 539 16:14:26 -498.194553 3.8912 BFGS: 540 16:14:27 -498.392732 3.9726 BFGS: 541 16:14:27 -498.612844 4.0600 BFGS: 542 16:14:27 -498.852805 4.1611 BFGS: 543 16:14:27 -499.104308 4.2865 BFGS: 544 16:14:27 -499.336881 4.4325 BFGS: 545 16:14:27 -499.550316 4.6047 BFGS: 546 16:14:27 -499.747223 4.7918 BFGS: 547 16:14:27 -499.930106 5.0138 BFGS: 548 16:14:27 -500.103411 5.2476 BFGS: 549 16:14:27 -500.263681 5.4653 BFGS: 550 16:14:27 -500.424422 5.6305 BFGS: 551 16:14:27 -500.594683 5.6821 BFGS: 552 16:14:27 -500.763351 5.5764 BFGS: 553 16:14:27 -500.925881 5.3214 BFGS: 554 16:14:27 -501.081041 4.9490 BFGS: 555 16:14:27 -501.236229 4.5318 BFGS: 556 16:14:27 -501.404495 4.5008 BFGS: 557 16:14:28 -501.587590 4.4615 BFGS: 558 16:14:28 -501.779850 4.2750 BFGS: 559 16:14:28 -501.956455 4.1293 BFGS: 560 16:14:28 -502.125090 3.8883 BFGS: 561 16:14:28 -502.285043 3.7167 BFGS: 562 16:14:28 -502.448056 3.4905 BFGS: 563 16:14:28 -502.602419 3.3869 BFGS: 564 16:14:28 -502.766447 3.3894 BFGS: 565 16:14:28 -502.915507 3.3728 BFGS: 566 16:14:28 -503.080627 3.3406 BFGS: 567 16:14:28 -503.220172 3.3010 BFGS: 568 16:14:28 -503.374996 3.2472 BFGS: 569 16:14:28 -503.510201 3.1927 BFGS: 570 16:14:28 -503.652994 3.1261 BFGS: 571 16:14:28 -503.785974 3.1234 BFGS: 572 16:14:28 -503.922935 3.2610 BFGS: 573 16:14:28 -504.055683 3.3869 BFGS: 574 16:14:28 -504.192554 3.4999 BFGS: 575 16:14:29 -504.329230 3.5997 BFGS: 576 16:14:29 -504.472206 3.6835 BFGS: 577 16:14:29 -504.618248 3.7520 BFGS: 578 16:14:29 -504.771323 3.8005 BFGS: 579 16:14:29 -504.925701 3.8303 BFGS: 580 16:14:29 -505.086701 3.8370 BFGS: 581 16:14:29 -505.250630 3.8217 BFGS: 582 16:14:29 -505.423590 3.7801 BFGS: 583 16:14:29 -505.603019 3.7099 BFGS: 584 16:14:29 -505.796242 3.6016 BFGS: 585 16:14:29 -506.000147 3.4515 BFGS: 586 16:14:29 -506.227273 3.2422 BFGS: 587 16:14:29 -506.472591 3.2263 BFGS: 588 16:14:29 -506.765729 3.3129 BFGS: 589 16:14:29 -507.058788 3.4618 BFGS: 590 16:14:30 -507.313691 3.4958 BFGS: 591 16:14:30 -507.562480 3.5883 BFGS: 592 16:14:30 -507.797844 3.5724 BFGS: 593 16:14:30 -508.031378 3.5918 BFGS: 594 16:14:30 -508.271571 3.5287 BFGS: 595 16:14:30 -508.490860 3.4772 BFGS: 596 16:14:30 -508.718036 3.3782 BFGS: 597 16:14:30 -508.938460 3.4080 BFGS: 598 16:14:30 -509.167557 3.3932 BFGS: 599 16:14:30 -509.400145 3.3092 BFGS: 600 16:14:30 -509.641345 3.1690 BFGS: 601 16:14:30 -509.890431 2.9749 BFGS: 602 16:14:30 -510.151569 2.9654 BFGS: 603 16:14:30 -510.370093 3.0362 BFGS: 604 16:14:30 -510.575294 3.1924 BFGS: 605 16:14:30 -510.776762 3.2320 BFGS: 606 16:14:31 -510.985918 3.3472 BFGS: 607 16:14:31 -511.197216 3.4503 BFGS: 608 16:14:31 -511.414196 3.5331 BFGS: 609 16:14:31 -511.630675 3.5683 BFGS: 610 16:14:31 -511.850273 3.5818 BFGS: 611 16:14:31 -512.069555 3.5502 BFGS: 612 16:14:31 -512.293843 3.4848 BFGS: 613 16:14:31 -512.525216 3.3653 BFGS: 614 16:14:31 -512.771428 3.1977 BFGS: 615 16:14:31 -513.041463 2.9344 BFGS: 616 16:14:31 -513.306413 2.6508 BFGS: 617 16:14:31 -513.568255 2.5514 BFGS: 618 16:14:31 -513.840377 2.5757 BFGS: 619 16:14:31 -514.118061 2.5882 BFGS: 620 16:14:31 -514.405616 2.5860 BFGS: 621 16:14:31 -514.696467 2.5768 BFGS: 622 16:14:31 -514.990152 2.5462 BFGS: 623 16:14:31 -515.279986 2.5156 BFGS: 624 16:14:31 -515.565235 3.0044 BFGS: 625 16:14:32 -515.839292 3.6629 BFGS: 626 16:14:32 -516.103327 4.3526 BFGS: 627 16:14:32 -516.350953 5.0124 BFGS: 628 16:14:32 -516.587316 5.6817 BFGS: 629 16:14:32 -516.808131 6.2641 BFGS: 630 16:14:32 -517.025799 6.8458 BFGS: 631 16:14:32 -517.238432 7.2534 BFGS: 632 16:14:32 -517.428199 7.5513 BFGS: 633 16:14:32 -517.618448 7.6075 BFGS: 634 16:14:32 -517.800739 7.6371 BFGS: 635 16:14:32 -517.995914 7.5519 BFGS: 636 16:14:32 -518.182720 7.4621 BFGS: 637 16:14:32 -518.372235 7.2896 BFGS: 638 16:14:32 -518.551575 7.0874 BFGS: 639 16:14:32 -518.728295 6.7170 BFGS: 640 16:14:32 -518.850825 6.5174 BFGS: 641 16:14:32 -519.021880 6.1440 BFGS: 642 16:14:32 -519.154805 6.0324 BFGS: 643 16:14:32 -519.305121 5.8442 BFGS: 644 16:14:33 -519.427939 5.8428 BFGS: 645 16:14:33 -519.582567 5.8236 BFGS: 646 16:14:33 -519.765248 5.8052 BFGS: 647 16:14:33 -519.988202 5.7044 BFGS: 648 16:14:33 -520.189408 5.4931 BFGS: 649 16:14:33 -520.385451 5.1153 BFGS: 650 16:14:33 -520.616300 4.5305 BFGS: 651 16:14:33 -520.902873 3.8367 BFGS: 652 16:14:33 -521.163923 3.5568 BFGS: 653 16:14:33 -521.395458 3.3384 BFGS: 654 16:14:33 -521.618256 3.1674 BFGS: 655 16:14:33 -521.831876 3.0386 BFGS: 656 16:14:33 -522.034100 2.9385 BFGS: 657 16:14:33 -522.219217 2.8562 BFGS: 658 16:14:33 -522.384537 2.7789 BFGS: 659 16:14:33 -522.497447 2.7186 BFGS: 660 16:14:33 -522.616103 2.5926 BFGS: 661 16:14:33 -522.705239 2.4233 BFGS: 662 16:14:33 -522.777139 2.1595 BFGS: 663 16:14:34 -522.850026 2.1771 BFGS: 664 16:14:34 -522.937977 1.7055 BFGS: 665 16:14:34 -523.054789 1.8098 BFGS: 666 16:14:34 -523.174165 1.9045 BFGS: 667 16:14:34 -523.292546 1.9504 BFGS: 668 16:14:34 -523.405061 1.9395 BFGS: 669 16:14:34 -523.503372 1.9639 BFGS: 670 16:14:34 -523.578630 2.0647 BFGS: 671 16:14:34 -523.631321 1.9205 BFGS: 672 16:14:34 -523.694719 1.6907 BFGS: 673 16:14:34 -523.734674 1.6873 BFGS: 674 16:14:34 -523.777904 1.5320 BFGS: 675 16:14:34 -523.827877 1.5301 BFGS: 676 16:14:34 -523.884049 1.6781 BFGS: 677 16:14:34 -523.945680 1.7810 BFGS: 678 16:14:34 -524.018645 1.8435 BFGS: 679 16:14:34 -524.104906 1.9378 BFGS: 680 16:14:34 -524.195609 2.2772 BFGS: 681 16:14:34 -524.291306 2.7393 BFGS: 682 16:14:35 -524.386772 3.2045 BFGS: 683 16:14:35 -524.481772 3.6262 BFGS: 684 16:14:35 -524.576188 3.9426 BFGS: 685 16:14:35 -524.671116 4.1135 BFGS: 686 16:14:35 -524.769571 4.1168 BFGS: 687 16:14:35 -524.876978 3.9728 BFGS: 688 16:14:35 -524.999324 3.7242 BFGS: 689 16:14:35 -525.136818 3.4184 BFGS: 690 16:14:35 -525.290014 3.3486 BFGS: 691 16:14:35 -525.468010 3.3008 BFGS: 692 16:14:35 -525.677602 3.1696 BFGS: 693 16:14:35 -525.912818 3.0968 BFGS: 694 16:14:35 -526.126880 2.9544 BFGS: 695 16:14:35 -526.330472 2.9171 BFGS: 696 16:14:35 -526.483120 2.5685 BFGS: 697 16:14:35 -526.576528 2.6266 BFGS: 698 16:14:35 -526.685348 2.4521 BFGS: 699 16:14:35 -526.812996 2.5102 BFGS: 700 16:14:35 -526.917379 2.5589 BFGS: 701 16:14:36 -527.021197 2.6181 BFGS: 702 16:14:36 -527.122754 2.6343 BFGS: 703 16:14:36 -527.231056 2.6238 BFGS: 704 16:14:36 -527.336745 2.5643 BFGS: 705 16:14:36 -527.450743 2.4726 BFGS: 706 16:14:36 -527.531528 2.4454 BFGS: 707 16:14:36 -527.585452 2.4826 BFGS: 708 16:14:36 -527.617160 2.5632 BFGS: 709 16:14:36 -527.651877 2.6495 BFGS: 710 16:14:36 -527.682828 2.7031 BFGS: 711 16:14:36 -527.718784 2.6970 BFGS: 712 16:14:36 -527.760309 2.6268 BFGS: 713 16:14:36 -527.811067 2.4848 BFGS: 714 16:14:36 -527.872501 2.2977 BFGS: 715 16:14:36 -527.943408 2.1158 BFGS: 716 16:14:36 -528.011036 2.0002 BFGS: 717 16:14:36 -528.072816 1.9211 BFGS: 718 16:14:36 -528.126356 1.8636 BFGS: 719 16:14:36 -528.174485 1.7985 BFGS: 720 16:14:37 -528.223687 1.7170 BFGS: 721 16:14:37 -528.274692 1.6313 BFGS: 722 16:14:37 -528.341074 1.5350 BFGS: 723 16:14:37 -528.401302 1.4839 BFGS: 724 16:14:37 -528.456780 1.4251 BFGS: 725 16:14:37 -528.509652 1.2715 BFGS: 726 16:14:37 -528.554395 1.3279 BFGS: 727 16:14:37 -528.582826 1.5215 BFGS: 728 16:14:37 -528.603116 1.6068 BFGS: 729 16:14:37 -528.619068 1.5663 BFGS: 730 16:14:37 -528.632475 1.4349 BFGS: 731 16:14:37 -528.645532 1.3139 BFGS: 732 16:14:37 -528.660262 1.5000 BFGS: 733 16:14:37 -528.680062 1.6107 BFGS: 734 16:14:37 -528.705681 1.5971 BFGS: 735 16:14:37 -528.732639 1.5026 BFGS: 736 16:14:37 -528.753509 1.7422 BFGS: 737 16:14:37 -528.768354 1.8508 BFGS: 738 16:14:38 -528.781986 1.8306 BFGS: 739 16:14:38 -528.798139 1.6934 BFGS: 740 16:14:38 -528.816911 1.4673 BFGS: 741 16:14:38 -528.836760 1.3810 BFGS: 742 16:14:38 -528.858179 1.4276 BFGS: 743 16:14:38 -528.882425 1.4112 BFGS: 744 16:14:38 -528.907390 1.3261 BFGS: 745 16:14:38 -528.929385 1.2194 BFGS: 746 16:14:38 -528.945909 1.3404 BFGS: 747 16:14:38 -528.957896 1.3994 BFGS: 748 16:14:38 -528.966899 1.4015 BFGS: 749 16:14:38 -528.975181 1.3775 BFGS: 750 16:14:38 -528.984783 1.3486 BFGS: 751 16:14:38 -528.997534 1.3289 BFGS: 752 16:14:38 -529.014320 1.3239 BFGS: 753 16:14:38 -529.032670 1.3305 BFGS: 754 16:14:38 -529.050219 1.3261 BFGS: 755 16:14:38 -529.067439 1.2911 BFGS: 756 16:14:38 -529.086698 1.2084 BFGS: 757 16:14:39 -529.106423 1.0865 BFGS: 758 16:14:39 -529.122894 0.9715 BFGS: 759 16:14:39 -529.135302 0.9021 BFGS: 760 16:14:39 -529.146775 0.8748 BFGS: 761 16:14:39 -529.162044 0.8621 BFGS: 762 16:14:39 -529.184527 0.8549 BFGS: 763 16:14:39 -529.212333 0.8239 BFGS: 764 16:14:39 -529.238042 0.7479 BFGS: 765 16:14:39 -529.253681 0.6468 BFGS: 766 16:14:39 -529.260527 0.5576 BFGS: 767 16:14:39 -529.263693 0.4898 BFGS: 768 16:14:39 -529.266153 0.4236 BFGS: 769 16:14:39 -529.268287 0.3634 BFGS: 770 16:14:39 -529.270067 0.3222 BFGS: 771 16:14:39 -529.271735 0.2999 BFGS: 772 16:14:39 -529.273985 0.2877 BFGS: 773 16:14:39 -529.277636 0.3028 BFGS: 774 16:14:39 -529.282805 0.3212 BFGS: 775 16:14:39 -529.287989 0.2955 BFGS: 776 16:14:40 -529.290972 0.2414 BFGS: 777 16:14:40 -529.292207 0.2197 BFGS: 778 16:14:40 -529.292996 0.1985 BFGS: 779 16:14:40 -529.293925 0.1745 BFGS: 780 16:14:40 -529.295176 0.1466 BFGS: 781 16:14:40 -529.296889 0.1366 BFGS: 782 16:14:40 -529.299030 0.1480 BFGS: 783 16:14:40 -529.301148 0.1287 BFGS: 784 16:14:40 -529.302526 0.0955 BFGS: 785 16:14:40 -529.303083 0.0639 BFGS: 786 16:14:40 -529.303260 0.0534 BFGS: 787 16:14:40 -529.303330 0.0553 BFGS: 788 16:14:40 -529.303363 0.0561 BFGS: 789 16:14:40 -529.303379 0.0560 BFGS: 790 16:14:40 -529.303386 0.0549 BFGS: 791 16:14:40 -529.303390 0.0534 BFGS: 792 16:14:40 -529.303392 0.0517 BFGS: 793 16:14:40 -529.303393 0.0504 BFGS: 794 16:14:41 -529.303394 0.0495 BFGS: 795 16:14:41 -529.303395 0.0490 BFGS: 796 16:14:41 -529.303395 0.0491 BFGS: 797 16:14:41 -529.303395 0.0496 BFGS: 798 16:14:41 -529.303395 0.0502 BFGS: 799 16:14:41 -529.303395 0.0507 BFGS: 800 16:14:41 -529.303395 0.0511 BFGS: 801 16:14:41 -529.303395 0.0513 BFGS: 802 16:14:41 -529.303395 0.0514 BFGS: 803 16:14:41 -529.303395 0.0514 BFGS: 804 16:14:41 -529.303395 0.0514 BFGS: 805 16:14:41 -529.303395 0.0514 BFGS: 806 16:14:41 -529.303395 0.0514 BFGS: 807 16:14:41 -529.303395 0.0513 BFGS: 808 16:14:41 -529.303395 0.0513 BFGS: 809 16:14:41 -529.303395 0.0512 BFGS: 810 16:14:41 -529.303396 0.0510 BFGS: 811 16:14:41 -529.303396 0.0508 BFGS: 812 16:14:41 -529.303396 0.0504 BFGS: 813 16:14:42 -529.303397 0.0499 BFGS: 814 16:14:42 -529.303400 0.0489 BFGS: 815 16:14:42 -529.303407 0.0471 BFGS: 816 16:14:42 -529.303426 0.0438 BFGS: 817 16:14:42 -529.303473 0.0499 BFGS: 818 16:14:42 -529.303580 0.0729 BFGS: 819 16:14:42 -529.303790 0.0911 BFGS: 820 16:14:42 -529.304067 0.0815 BFGS: 821 16:14:42 -529.304253 0.0389 BFGS: 822 16:14:42 -529.304300 0.0073 BFGS: 823 16:14:42 -529.304304 0.0043 BFGS: 824 16:14:42 -529.304305 0.0043 BFGS: 825 16:14:42 -529.304305 0.0045 BFGS: 826 16:14:42 -529.304305 0.0045 BFGS: 827 16:14:42 -529.304305 0.0046 BFGS: 828 16:14:42 -529.304306 0.0046 BFGS: 829 16:14:42 -529.304306 0.0044 BFGS: 830 16:14:42 -529.304307 0.0055 BFGS: 831 16:14:43 -529.304309 0.0058 BFGS: 832 16:14:43 -529.304312 0.0043 BFGS: 833 16:14:43 -529.304313 0.0016 BFGS: 834 16:14:43 -529.304313 0.0003 BFGS: 835 16:14:43 -529.304313 0.0001 BFGS: 836 16:14:43 -529.304313 0.0000 BFGS: 837 16:14:43 -529.304313 0.0000 BFGS: 838 16:14:43 -529.304313 0.0000 BFGS: 839 16:14:43 -529.304313 0.0000 BFGS: 840 16:14:43 -529.304313 0.0000 BFGS: 841 16:14:43 -529.304313 0.0000 BFGS: 842 16:14:43 -529.304313 0.0000 BFGS: 843 16:14:43 -529.304313 0.0000 BFGS: 844 16:14:43 -529.304313 0.0000 Minimization converged after 844 steps. Maximum force component: 1.4494828187597373e-08 eV/Angstrom Maximum stress component: 4.9580960718652e-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', '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', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0. 0. 0.31376932] [0. 0. 0.56322839] [0. 0. 0.7046501 ] [0. 0. 0.47995037] [0. 0. 0.78870734] [0. 0. 0.39727866] [0. 0. 0.87355116] [0. 0. 0.01538009] [0. 0. 0.23017628] [0. 0. 0.10108611] [0.33333333 0.66666667 0.57312651] [0.33333333 0.66666667 0.15575364] [0.33333333 0.66666667 0.24194557] [0.33333333 0.66666667 0.0277168 ] [0.33333333 0.66666667 0.94558093] [0.33333333 0.66666667 0.37576194] [0.33333333 0.66666667 0.86128392] [0.33333333 0.66666667 0.46500127] [0.33333333 0.66666667 0.69648474] [0.66666667 0.33333333 0.08654961] [0.66666667 0.33333333 0.17029102] [0.66666667 0.33333333 0.25314521] [0.66666667 0.33333333 0.38701072] [0.66666667 0.33333333 0.55074078] [0.66666667 0.33333333 0.63418707] [0.66666667 0.33333333 0.71829043] [0.66666667 0.33333333 0.88325804] [0.66666667 0.33333333 0.003861 ] [0. 0. 0.27199003] [0. 0. 0.43902161] [0. 0. 0.52126185] [0. 0. 0.05939139] [0. 0. 0.35666439] [0. 0. 0.66206786] [0. 0. 0.1848677 ] [0. 0. 0.96855714] [0. 0. 0.74600293] [0. 0. 0.83105618] [0.33333333 0.66666667 0.53164154] [0.33333333 0.66666667 0.81091321] [0.33333333 0.66666667 0.90302026] [0.33333333 0.66666667 0.4182991 ] [0.33333333 0.66666667 0.65059798] [0.33333333 0.66666667 0.33034698] [0.33333333 0.66666667 0.98685484] [0.33333333 0.66666667 0.19905455] [0.33333333 0.66666667 0.11322582] [0.66666667 0.33333333 0.59243652] [0.66666667 0.33333333 0.6772569 ] [0.66666667 0.33333333 0.49948724] [0.66666667 0.33333333 0.04477738] [0.66666667 0.33333333 0.84200822] [0.66666667 0.33333333 0.12923991] [0.66666667 0.33333333 0.92632368] [0.66666667 0.33333333 0.34355303] [0.66666667 0.33333333 0.2123773 ]] cellpar = Cell([[3.397582491723311, 3.707903563132947e-17, 2.3277573336755265e-15], [-1.6987912458616554, 2.942392749285622, 1.78767170460039e-14], [4.6082842735175725e-14, 5.471259286326861e-13, 50.89861591511559]]) forces = [[ 2.56416267e-24 3.04434318e-23 2.83212413e-09] [-2.14804856e-24 -2.55030504e-23 -2.37252504e-09] [ 1.31231711e-23 1.55809864e-22 1.44948282e-08] [-1.21957134e-24 -1.44795560e-23 -1.34701962e-09] [ 7.79162873e-26 9.25073596e-25 8.60587357e-11] [ 8.61598865e-27 1.02294705e-25 9.51638117e-12] [ 1.26520589e-24 1.50213595e-23 1.39742309e-09] [-3.17401880e-24 -3.76840464e-23 -3.50571177e-09] [ 1.24423125e-24 1.47723348e-23 1.37425655e-09] [-1.62947632e-24 -1.93462185e-23 -1.79976070e-09] [ 2.51721875e-24 2.98860827e-23 2.78027445e-09] [-2.11806683e-26 -2.51470876e-25 -2.33941015e-11] [-3.69546404e-24 -4.38749885e-23 -4.08164935e-09] [ 7.87481700e-24 9.34950257e-23 8.69775522e-09] [ 5.66424306e-24 6.72492684e-23 6.25613915e-09] [-3.97096819e-24 -4.71459556e-23 -4.38594437e-09] [-4.26044441e-25 -5.05828084e-24 -4.70567159e-10] [ 8.02929601e-24 9.53291025e-23 8.86837768e-09] [ 2.04587917e-24 2.42900280e-23 2.25967869e-09] [-1.86860457e-24 -2.21853069e-23 -2.06387846e-09] [ 2.35265082e-24 2.79322236e-23 2.59850876e-09] [-1.79842882e-24 -2.13521341e-23 -1.98636916e-09] [-1.52899287e-24 -1.81532126e-23 -1.68877647e-09] [ 2.42126304e-24 2.87461047e-23 2.67422797e-09] [ 2.93665221e-24 3.48659584e-23 3.24354766e-09] [-7.52997118e-24 -8.94007884e-23 -8.31687214e-09] [ 1.10911118e-24 1.31681000e-23 1.22501609e-09] [ 5.52514985e-24 6.55971089e-23 6.10244720e-09] [-7.63262657e-24 -9.06195810e-23 -8.43025528e-09] [-5.64155867e-24 -6.69803086e-23 -6.23111577e-09] [ 6.86054817e-26 8.14529566e-25 7.57749274e-11] [ 1.48269048e-24 1.76034801e-23 1.63763537e-09] [ 5.11874052e-24 6.07730664e-23 5.65366180e-09] [-8.27490066e-25 -9.82450830e-24 -9.13964863e-10] [-5.71523677e-25 -6.78550636e-24 -6.31249341e-10] [-3.62476241e-24 -4.30359362e-23 -4.00359079e-09] [-3.37979950e-24 -4.01272101e-23 -3.73299700e-09] [-4.37527350e-24 -5.19461351e-23 -4.83250060e-09] [-2.93177047e-24 -3.48079143e-23 -3.23814787e-09] [ 1.54589672e-24 1.83539063e-23 1.70744682e-09] [ 3.73104381e-24 4.42974150e-23 4.12094729e-09] [ 1.35237330e-25 1.60562685e-24 1.49369972e-10] [ 1.21458066e-24 1.44217601e-23 1.34163371e-09] [-2.17043363e-24 -2.57688208e-23 -2.39724941e-09] [-9.88503281e-24 -1.17361635e-22 -1.09180436e-08] [ 7.04815952e-25 8.36804024e-24 7.78470995e-10] [ 4.32075099e-24 5.12988080e-23 4.77228036e-09] [-3.04666144e-24 -3.61719757e-23 -3.36504523e-09] [-4.73070677e-24 -5.61660735e-23 -5.22507754e-09] [ 1.41715180e-24 1.68253616e-23 1.56524773e-09] [-3.13339345e-24 -3.72017154e-23 -3.46084096e-09] [-1.71416475e-24 -2.03516955e-23 -1.89329929e-09] [ 5.37751185e-25 6.38453704e-24 5.93947539e-10] [-2.06535161e-24 -2.45208535e-23 -2.28115449e-09] [-1.46138539e-24 -1.73505320e-23 -1.61410384e-09] [ 7.16566734e-24 8.50755328e-23 7.91449764e-09]] stress = [ 4.95809607e-11 4.95809607e-11 3.18770573e-11 -7.39242491e-25 -6.67295197e-26 -6.31902973e-26] energy per atom = -9.451862731970483 =============================================== ==== 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', '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', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.02677921] [0. 0. 0.77678864] [0. 0. 0.8839063 ] [0. 0. 0.66964238] [0. 0. 0.95532981] [0. 0. 0.56249281] [0. 0. 0.45535178] [0. 0. 0.34821204] [0. 0. 0.24107229] [0. 0. 0.13392363] [0.66666667 0.33333333 0.91966792] [0.66666667 0.33333333 0.06249213] [0.66666667 0.33333333 0.1696382 ] [0.66666667 0.33333333 0.27678404] [0.66666667 0.33333333 0.70535843] [0.66666667 0.33333333 0.38392548] [0.66666667 0.33333333 0.59821036] [0.66666667 0.33333333 0.81251394] [0.66666667 0.33333333 0.49106803] [0.33333333 0.66666667 0.3124967 ] [0.33333333 0.66666667 0.20535477] [0.33333333 0.66666667 0.41963759] [0.33333333 0.66666667 0.09820836] [0.33333333 0.66666667 0.52677924] [0.33333333 0.66666667 0.99109639] [0.33333333 0.66666667 0.63392677] [0.33333333 0.66666667 0.74107563] [0.33333333 0.66666667 0.84823496] [0. 0. 0.53571864] [0. 0. 0.64286079] [0. 0. 0.42857371] [0. 0. 0.32142612] [0. 0. 0.21428834] [0. 0. 0.10714835] [0. 0. 0.75000353] [0. 0. 0. ] [0. 0. 0.85714232] [0. 0. 0.92856922] [0.66666667 0.33333333 0.67856982] [0.66666667 0.33333333 0.35714805] [0.66666667 0.33333333 0.89285672] [0.66666667 0.33333333 0.25000324] [0.66666667 0.33333333 0.46429636] [0.66666667 0.33333333 0.14285766] [0.66666667 0.33333333 0.03571284] [0.66666667 0.33333333 0.57143257] [0.66666667 0.33333333 0.78571281] [0.33333333 0.66666667 0.82144543] [0.33333333 0.66666667 0.96429568] [0.33333333 0.66666667 0.71429227] [0.33333333 0.66666667 0.60715091] [0.33333333 0.66666667 0.50000903] [0.33333333 0.66666667 0.39285749] [0.33333333 0.66666667 0.28570904] [0.33333333 0.66666667 0.17856963] [0.33333333 0.66666667 0.07143192]] spacegroup = 156 cell = [[3.7987, 0, 0], [-1.89935, 3.2897707013559, 0], [0, 0, 86.8758]] ========================================= Step Time Energy fmax BFGS: 0 16:14:48 -162.636832 3.2161 BFGS: 1 16:14:48 -163.078290 3.2073 BFGS: 2 16:14:48 -163.557275 3.1973 BFGS: 3 16:14:48 -164.034700 3.1869 BFGS: 4 16:14:48 -164.510510 3.1761 BFGS: 5 16:14:48 -164.984644 3.1648 BFGS: 6 16:14:48 -165.457039 3.1531 BFGS: 7 16:14:48 -165.927628 3.1409 BFGS: 8 16:14:48 -166.396344 3.1282 BFGS: 9 16:14:48 -166.863118 3.1151 BFGS: 10 16:14:49 -167.327879 3.1014 BFGS: 11 16:14:49 -167.790553 3.0873 BFGS: 12 16:14:49 -168.251068 3.0727 BFGS: 13 16:14:49 -168.709348 3.0576 BFGS: 14 16:14:49 -169.165315 3.0420 BFGS: 15 16:14:49 -169.618893 3.0258 BFGS: 16 16:14:49 -170.070001 3.0091 BFGS: 17 16:14:49 -170.518747 3.0038 BFGS: 18 16:14:49 -170.968452 2.9984 BFGS: 19 16:14:49 -171.415571 2.9801 BFGS: 20 16:14:49 -171.859914 2.9613 BFGS: 21 16:14:49 -172.301403 2.9427 BFGS: 22 16:14:49 -172.739932 2.9228 BFGS: 23 16:14:49 -173.175410 2.9023 BFGS: 24 16:14:49 -173.607746 2.8811 BFGS: 25 16:14:49 -174.036851 2.8593 BFGS: 26 16:14:49 -174.462630 2.8369 BFGS: 27 16:14:49 -174.884988 2.8138 BFGS: 28 16:14:49 -175.303826 2.7900 BFGS: 29 16:14:49 -175.719045 2.7656 BFGS: 30 16:14:49 -176.130543 2.7404 BFGS: 31 16:14:49 -176.538217 2.7146 BFGS: 32 16:14:49 -176.941959 2.6881 BFGS: 33 16:14:49 -177.341664 2.6608 BFGS: 34 16:14:49 -177.737222 2.6328 BFGS: 35 16:14:49 -178.128522 2.6040 BFGS: 36 16:14:50 -178.515449 2.5745 BFGS: 37 16:14:50 -178.897890 2.5442 BFGS: 38 16:14:50 -179.275726 2.5131 BFGS: 39 16:14:50 -179.648838 2.4813 BFGS: 40 16:14:50 -180.017105 2.4486 BFGS: 41 16:14:50 -180.380404 2.4150 BFGS: 42 16:14:50 -180.738608 2.3807 BFGS: 43 16:14:50 -181.091594 2.3455 BFGS: 44 16:14:50 -181.439233 2.3094 BFGS: 45 16:14:50 -181.781386 2.2724 BFGS: 46 16:14:50 -182.117920 2.2345 BFGS: 47 16:14:50 -182.448698 2.1957 BFGS: 48 16:14:50 -182.773580 2.1559 BFGS: 49 16:14:50 -183.092423 2.1152 BFGS: 50 16:14:50 -183.405085 2.0735 BFGS: 51 16:14:50 -183.711418 2.0308 BFGS: 52 16:14:50 -184.011273 1.9871 BFGS: 53 16:14:50 -184.304498 1.9424 BFGS: 54 16:14:50 -184.590938 1.8967 BFGS: 55 16:14:50 -184.870437 1.8499 BFGS: 56 16:14:50 -185.142835 1.8020 BFGS: 57 16:14:50 -185.407969 1.7531 BFGS: 58 16:14:50 -185.665714 1.7034 BFGS: 59 16:14:50 -185.915896 1.6522 BFGS: 60 16:14:51 -186.158307 1.5999 BFGS: 61 16:14:51 -186.392775 1.5464 BFGS: 62 16:14:51 -186.619126 1.4917 BFGS: 63 16:14:51 -186.837179 1.4357 BFGS: 64 16:14:51 -187.046752 1.3786 BFGS: 65 16:14:51 -187.247661 1.3202 BFGS: 66 16:14:51 -187.439715 1.2605 BFGS: 67 16:14:51 -187.622724 1.1995 BFGS: 68 16:14:51 -187.796493 1.1372 BFGS: 69 16:14:51 -187.960824 1.0736 BFGS: 70 16:14:51 -188.115515 1.0086 BFGS: 71 16:14:51 -188.260362 0.9423 BFGS: 72 16:14:51 -188.395159 0.8745 BFGS: 73 16:14:51 -188.519694 0.8054 BFGS: 74 16:14:51 -188.633781 0.7353 BFGS: 75 16:14:51 -188.737265 0.6634 BFGS: 76 16:14:51 -188.829839 0.5898 BFGS: 77 16:14:51 -188.911279 0.5148 BFGS: 78 16:14:51 -188.981359 0.4382 BFGS: 79 16:14:51 -189.039852 0.3600 BFGS: 80 16:14:51 -189.086529 0.2803 BFGS: 81 16:14:51 -189.121161 0.1990 BFGS: 82 16:14:51 -189.143520 0.1162 BFGS: 83 16:14:51 -189.153391 0.0319 BFGS: 84 16:14:52 -189.153895 0.0077 BFGS: 85 16:14:52 -189.153898 0.0080 BFGS: 86 16:14:52 -189.154108 0.0208 BFGS: 87 16:14:52 -189.154418 0.0357 BFGS: 88 16:14:52 -189.155260 0.0688 BFGS: 89 16:14:52 -189.156285 0.0994 BFGS: 90 16:14:52 -189.157371 0.1308 BFGS: 91 16:14:52 -189.158820 0.1613 BFGS: 92 16:14:52 -189.160779 0.1924 BFGS: 93 16:14:52 -189.163471 0.2235 BFGS: 94 16:14:52 -189.167087 0.2554 BFGS: 95 16:14:52 -189.171858 0.2883 BFGS: 96 16:14:52 -189.178036 0.3223 BFGS: 97 16:14:52 -189.185867 0.3573 BFGS: 98 16:14:52 -189.195590 0.3931 BFGS: 99 16:14:52 -189.207439 0.4296 BFGS: 100 16:14:52 -189.221657 0.4682 BFGS: 101 16:14:52 -189.238436 0.5056 BFGS: 102 16:14:52 -189.258007 0.5449 BFGS: 103 16:14:52 -189.280529 0.5831 BFGS: 104 16:14:52 -189.306337 0.6220 BFGS: 105 16:14:52 -189.335542 0.6610 BFGS: 106 16:14:52 -189.368382 0.7010 BFGS: 107 16:14:52 -189.405078 0.7406 BFGS: 108 16:14:53 -189.445850 0.7803 BFGS: 109 16:14:53 -189.491020 0.8205 BFGS: 110 16:14:53 -189.540939 0.8610 BFGS: 111 16:14:53 -189.596039 0.9021 BFGS: 112 16:14:53 -189.656884 0.9437 BFGS: 113 16:14:53 -189.724237 0.9859 BFGS: 114 16:14:53 -189.799107 1.0288 BFGS: 115 16:14:53 -189.882982 1.0728 BFGS: 116 16:14:53 -189.978054 1.1181 BFGS: 117 16:14:53 -190.087790 1.1665 BFGS: 118 16:14:53 -190.217876 1.2159 BFGS: 119 16:14:53 -190.377911 1.2708 BFGS: 120 16:14:53 -190.584459 1.4416 BFGS: 121 16:14:53 -190.867322 1.9376 BFGS: 122 16:14:53 -191.279401 2.6644 BFGS: 123 16:14:53 -191.847724 3.5681 BFGS: 124 16:14:53 -192.471768 4.4224 BFGS: 125 16:14:53 -193.150091 5.1848 BFGS: 126 16:14:53 -193.879979 5.8297 BFGS: 127 16:14:53 -194.657735 6.3456 BFGS: 128 16:14:53 -195.481213 6.7352 BFGS: 129 16:14:53 -196.352626 7.0121 BFGS: 130 16:14:53 -197.280407 7.1940 BFGS: 131 16:14:53 -198.281351 7.2961 BFGS: 132 16:14:54 -199.380455 7.3258 BFGS: 133 16:14:54 -200.457862 7.2927 BFGS: 134 16:14:54 -201.459570 7.2180 BFGS: 135 16:14:54 -202.418035 7.3852 BFGS: 136 16:14:54 -203.416240 7.6576 BFGS: 137 16:14:54 -204.373118 7.8418 BFGS: 138 16:14:54 -205.302456 7.9536 BFGS: 139 16:14:54 -206.210016 7.9971 BFGS: 140 16:14:54 -207.097964 7.9728 BFGS: 141 16:14:54 -207.968549 7.8793 BFGS: 142 16:14:54 -208.822988 7.7145 BFGS: 143 16:14:54 -209.662797 7.4780 BFGS: 144 16:14:54 -210.489538 7.1766 BFGS: 145 16:14:54 -211.302709 6.8021 BFGS: 146 16:14:54 -212.103874 6.3649 BFGS: 147 16:14:54 -212.892568 5.8709 BFGS: 148 16:14:54 -213.667607 5.3273 BFGS: 149 16:14:54 -214.426610 4.7420 BFGS: 150 16:14:54 -215.081704 4.2001 BFGS: 151 16:14:54 -215.642698 3.7156 BFGS: 152 16:14:54 -216.131359 3.2831 BFGS: 153 16:14:54 -216.563829 2.8952 BFGS: 154 16:14:54 -216.951548 2.5472 BFGS: 155 16:14:55 -217.303412 2.2289 BFGS: 156 16:14:55 -217.625821 1.9371 BFGS: 157 16:14:55 -217.923758 1.7524 BFGS: 158 16:14:55 -218.201189 1.7295 BFGS: 159 16:14:55 -218.461542 1.7061 BFGS: 160 16:14:55 -218.707116 1.6841 BFGS: 161 16:14:55 -218.940083 1.6635 BFGS: 162 16:14:55 -219.162277 1.6436 BFGS: 163 16:14:55 -219.375237 1.6248 BFGS: 164 16:14:55 -219.580234 1.6066 BFGS: 165 16:14:55 -219.778542 1.5901 BFGS: 166 16:14:55 -219.971179 1.5750 BFGS: 167 16:14:55 -220.158909 1.5608 BFGS: 168 16:14:55 -220.342483 1.5475 BFGS: 169 16:14:55 -220.522549 1.5354 BFGS: 170 16:14:55 -220.699677 1.5244 BFGS: 171 16:14:55 -220.874389 1.5605 BFGS: 172 16:14:55 -221.047196 1.6474 BFGS: 173 16:14:55 -221.218432 1.7320 BFGS: 174 16:14:55 -221.388574 1.7986 BFGS: 175 16:14:55 -221.557670 1.8790 BFGS: 176 16:14:55 -221.726170 1.9568 BFGS: 177 16:14:55 -221.894340 2.0317 BFGS: 178 16:14:55 -222.062246 2.1035 BFGS: 179 16:14:56 -222.230036 2.1713 BFGS: 180 16:14:56 -222.397830 2.2345 BFGS: 181 16:14:56 -222.565704 2.2923 BFGS: 182 16:14:56 -222.733603 2.3435 BFGS: 183 16:14:56 -222.901431 2.3868 BFGS: 184 16:14:56 -223.069202 2.4208 BFGS: 185 16:14:56 -223.237086 2.4443 BFGS: 186 16:14:56 -223.404456 2.4556 BFGS: 187 16:14:56 -223.570904 2.4850 BFGS: 188 16:14:56 -223.736308 2.5642 BFGS: 189 16:14:56 -223.900408 2.6411 BFGS: 190 16:14:56 -224.062969 2.7156 BFGS: 191 16:14:56 -224.223825 2.7878 BFGS: 192 16:14:56 -224.382998 2.8577 BFGS: 193 16:14:56 -224.540682 2.9254 BFGS: 194 16:14:56 -224.696800 2.9918 BFGS: 195 16:14:56 -224.851528 3.0563 BFGS: 196 16:14:56 -225.005127 3.1189 BFGS: 197 16:14:56 -225.157892 3.1798 BFGS: 198 16:14:56 -225.310113 3.2388 BFGS: 199 16:14:56 -225.462065 3.2959 BFGS: 200 16:14:56 -225.614003 3.3508 BFGS: 201 16:14:56 -225.766210 3.4034 BFGS: 202 16:14:57 -225.918920 3.4533 BFGS: 203 16:14:57 -226.072112 3.4999 BFGS: 204 16:14:57 -226.225975 3.5428 BFGS: 205 16:14:57 -226.380860 3.5814 BFGS: 206 16:14:57 -226.536589 3.6148 BFGS: 207 16:14:57 -226.693174 3.6422 BFGS: 208 16:14:57 -226.850791 3.6628 BFGS: 209 16:14:57 -227.009359 3.6755 BFGS: 210 16:14:57 -227.168941 3.6793 BFGS: 211 16:14:57 -227.329063 3.6729 BFGS: 212 16:14:57 -227.489673 3.6551 BFGS: 213 16:14:57 -227.650772 3.6247 BFGS: 214 16:14:57 -227.811978 3.5795 BFGS: 215 16:14:57 -227.973195 3.5180 BFGS: 216 16:14:57 -228.134322 3.4385 BFGS: 217 16:14:57 -228.295224 3.3398 BFGS: 218 16:14:57 -228.455848 3.2208 BFGS: 219 16:14:57 -228.616169 3.0807 BFGS: 220 16:14:57 -228.776200 2.9191 BFGS: 221 16:14:57 -228.935987 2.7337 BFGS: 222 16:14:57 -229.095359 2.8216 BFGS: 223 16:14:57 -229.254351 2.9851 BFGS: 224 16:14:57 -229.413030 3.1573 BFGS: 225 16:14:58 -229.571501 3.3381 BFGS: 226 16:14:58 -229.729943 3.5274 BFGS: 227 16:14:58 -229.888606 3.7245 BFGS: 228 16:14:58 -230.047316 3.9298 BFGS: 229 16:14:58 -230.206192 4.1448 BFGS: 230 16:14:58 -230.365288 4.3688 BFGS: 231 16:14:58 -230.524530 4.6023 BFGS: 232 16:14:58 -230.683965 4.8462 BFGS: 233 16:14:58 -230.843436 5.1007 BFGS: 234 16:14:58 -231.002956 5.3659 BFGS: 235 16:14:58 -231.162429 5.6433 BFGS: 236 16:14:58 -231.321850 5.9321 BFGS: 237 16:14:58 -231.481114 6.2343 BFGS: 238 16:14:58 -231.640160 6.5500 BFGS: 239 16:14:58 -231.799004 6.8794 BFGS: 240 16:14:58 -231.957654 7.4745 BFGS: 241 16:14:58 -232.116173 8.3178 BFGS: 242 16:14:58 -232.274544 9.2258 BFGS: 243 16:14:58 -232.432838 10.2022 BFGS: 244 16:14:58 -232.591043 11.2505 BFGS: 245 16:14:58 -232.749261 12.3747 BFGS: 246 16:14:58 -232.907457 13.5794 BFGS: 247 16:14:58 -233.065626 14.8784 BFGS: 248 16:14:58 -233.223776 16.3528 BFGS: 249 16:14:59 -233.381823 17.9126 BFGS: 250 16:14:59 -233.539669 19.5589 BFGS: 251 16:14:59 -233.697095 21.2936 BFGS: 252 16:14:59 -233.853954 23.1140 BFGS: 253 16:14:59 -234.010052 25.0177 BFGS: 254 16:14:59 -234.165206 26.9990 BFGS: 255 16:14:59 -234.319173 29.0534 BFGS: 256 16:14:59 -234.471766 31.1688 BFGS: 257 16:14:59 -234.622859 33.3306 BFGS: 258 16:14:59 -234.772493 35.5228 BFGS: 259 16:14:59 -234.920963 37.7251 BFGS: 260 16:14:59 -235.068884 39.9166 BFGS: 261 16:14:59 -235.217219 42.0761 BFGS: 262 16:14:59 -235.367303 44.1853 BFGS: 263 16:14:59 -235.520652 46.2328 BFGS: 264 16:14:59 -235.678613 48.3583 BFGS: 265 16:14:59 -235.842259 50.5303 BFGS: 266 16:14:59 -236.012202 52.6757 BFGS: 267 16:14:59 -236.188517 54.7972 BFGS: 268 16:14:59 -236.371115 56.8963 BFGS: 269 16:14:59 -236.559719 58.9738 BFGS: 270 16:14:59 -236.754127 61.0254 BFGS: 271 16:15:00 -236.953909 63.0483 BFGS: 272 16:15:00 -237.159420 65.0286 BFGS: 273 16:15:00 -237.370298 66.9806 BFGS: 274 16:15:00 -237.587143 68.8628 BFGS: 275 16:15:00 -237.810207 70.7137 BFGS: 276 16:15:00 -238.039584 72.4723 BFGS: 277 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1.7798 BFGS: 1056 16:15:39 -580.516309 1.7904 BFGS: 1057 16:15:39 -580.644553 1.8039 BFGS: 1058 16:15:39 -580.782239 1.8207 BFGS: 1059 16:15:39 -580.930433 1.8405 BFGS: 1060 16:15:39 -581.096023 1.8674 BFGS: 1061 16:15:39 -581.283364 1.9022 BFGS: 1062 16:15:40 -581.474466 1.9424 BFGS: 1063 16:15:40 -581.669930 1.9882 BFGS: 1064 16:15:40 -581.870970 2.0401 BFGS: 1065 16:15:40 -582.079101 2.0958 BFGS: 1066 16:15:40 -582.291343 2.1590 BFGS: 1067 16:15:40 -582.506850 2.2265 BFGS: 1068 16:15:40 -582.726100 2.2986 BFGS: 1069 16:15:40 -582.949515 2.3705 BFGS: 1070 16:15:40 -583.178946 2.4503 BFGS: 1071 16:15:40 -583.413836 2.5336 BFGS: 1072 16:15:40 -583.652987 2.6188 BFGS: 1073 16:15:40 -583.894457 2.7051 BFGS: 1074 16:15:40 -584.138795 2.7924 BFGS: 1075 16:15:40 -584.386818 2.8795 BFGS: 1076 16:15:40 -584.632400 2.9648 BFGS: 1077 16:15:40 -584.888680 3.0539 BFGS: 1078 16:15:40 -585.125664 3.1315 BFGS: 1079 16:15:40 -585.361802 3.2193 BFGS: 1080 16:15:41 -585.563297 3.2876 BFGS: 1081 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3.0273 BFGS: 1107 16:15:42 -588.184579 2.9991 BFGS: 1108 16:15:42 -588.321239 2.9695 BFGS: 1109 16:15:42 -588.442166 2.9422 BFGS: 1110 16:15:42 -588.544894 2.9213 BFGS: 1111 16:15:42 -588.629519 2.8948 BFGS: 1112 16:15:42 -588.695456 2.8697 BFGS: 1113 16:15:42 -588.745041 2.8433 BFGS: 1114 16:15:42 -588.779566 2.8147 BFGS: 1115 16:15:43 -588.803425 2.7834 BFGS: 1116 16:15:43 -588.819556 2.7451 BFGS: 1117 16:15:43 -588.834004 2.7031 BFGS: 1118 16:15:43 -588.850315 2.6526 BFGS: 1119 16:15:43 -588.870654 2.5986 BFGS: 1120 16:15:43 -588.894308 2.5404 BFGS: 1121 16:15:43 -588.920035 2.4878 BFGS: 1122 16:15:43 -588.944820 2.4412 BFGS: 1123 16:15:43 -588.968227 2.4062 BFGS: 1124 16:15:43 -588.988679 2.3786 BFGS: 1125 16:15:43 -589.005417 2.3627 BFGS: 1126 16:15:43 -589.018029 2.3540 BFGS: 1127 16:15:43 -589.026499 2.3560 BFGS: 1128 16:15:43 -589.032061 2.3632 BFGS: 1129 16:15:43 -589.036698 2.3788 BFGS: 1130 16:15:43 -589.041968 2.3941 BFGS: 1131 16:15:43 -589.048297 2.4095 BFGS: 1132 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2.3056 BFGS: 1158 16:15:45 -589.296305 2.2948 BFGS: 1159 16:15:45 -589.305771 2.2838 BFGS: 1160 16:15:45 -589.315207 2.2727 BFGS: 1161 16:15:45 -589.324613 2.2613 BFGS: 1162 16:15:45 -589.333984 2.2498 BFGS: 1163 16:15:45 -589.343321 2.2382 BFGS: 1164 16:15:45 -589.352620 2.2264 BFGS: 1165 16:15:45 -589.361881 2.2144 BFGS: 1166 16:15:45 -589.371101 2.2024 BFGS: 1167 16:15:45 -589.380279 2.1902 BFGS: 1168 16:15:46 -589.389415 2.1779 BFGS: 1169 16:15:46 -589.398506 2.1656 BFGS: 1170 16:15:46 -589.407551 2.1531 BFGS: 1171 16:15:46 -589.416550 2.1405 BFGS: 1172 16:15:46 -589.425502 2.1278 BFGS: 1173 16:15:46 -589.434405 2.1150 BFGS: 1174 16:15:46 -589.443259 2.1022 BFGS: 1175 16:15:46 -589.452073 2.0892 BFGS: 1176 16:15:46 -589.460829 2.0762 BFGS: 1177 16:15:46 -589.469533 2.0631 BFGS: 1178 16:15:46 -589.478184 2.0500 BFGS: 1179 16:15:46 -589.486781 2.0368 BFGS: 1180 16:15:46 -589.495326 2.0235 BFGS: 1181 16:15:46 -589.503816 2.0102 BFGS: 1182 16:15:46 -589.512252 1.9967 BFGS: 1183 16:15:46 -589.520633 1.9833 BFGS: 1184 16:15:46 -589.528958 1.9697 BFGS: 1185 16:15:46 -589.537229 1.9577 BFGS: 1186 16:15:47 -589.545439 1.9440 BFGS: 1187 16:15:47 -589.553602 1.9301 BFGS: 1188 16:15:47 -589.561712 1.9163 BFGS: 1189 16:15:47 -589.569766 1.9024 BFGS: 1190 16:15:47 -589.577763 1.8885 BFGS: 1191 16:15:47 -589.585702 1.8745 BFGS: 1192 16:15:47 -589.593582 1.8606 BFGS: 1193 16:15:47 -589.601404 1.8465 BFGS: 1194 16:15:47 -589.609167 1.8325 BFGS: 1195 16:15:47 -589.616871 1.8184 BFGS: 1196 16:15:47 -589.624515 1.8043 BFGS: 1197 16:15:47 -589.632100 1.7901 BFGS: 1198 16:15:47 -589.639626 1.7759 BFGS: 1199 16:15:47 -589.647091 1.7617 BFGS: 1200 16:15:47 -589.654497 1.7474 BFGS: 1201 16:15:47 -589.661843 1.7331 BFGS: 1202 16:15:47 -589.669128 1.7188 BFGS: 1203 16:15:47 -589.676353 1.7044 BFGS: 1204 16:15:48 -589.683518 1.6900 BFGS: 1205 16:15:48 -589.690621 1.6756 BFGS: 1206 16:15:48 -589.697664 1.6611 BFGS: 1207 16:15:48 -589.704647 1.6466 BFGS: 1208 16:15:48 -589.711568 1.6321 BFGS: 1209 16:15:48 -589.718427 1.6175 BFGS: 1210 16:15:48 -589.725226 1.6029 BFGS: 1211 16:15:48 -589.731963 1.5883 BFGS: 1212 16:15:48 -589.738639 1.5736 BFGS: 1213 16:15:48 -589.745252 1.5590 BFGS: 1214 16:15:48 -589.751804 1.5443 BFGS: 1215 16:15:48 -589.758294 1.5295 BFGS: 1216 16:15:48 -589.764722 1.5148 BFGS: 1217 16:15:48 -589.771088 1.5000 BFGS: 1218 16:15:48 -589.777391 1.4852 BFGS: 1219 16:15:48 -589.783632 1.4703 BFGS: 1220 16:15:48 -589.789811 1.4555 BFGS: 1221 16:15:48 -589.795927 1.4406 BFGS: 1222 16:15:49 -589.801980 1.4257 BFGS: 1223 16:15:49 -589.807970 1.4108 BFGS: 1224 16:15:49 -589.813898 1.3958 BFGS: 1225 16:15:49 -589.819762 1.3808 BFGS: 1226 16:15:49 -589.825563 1.3658 BFGS: 1227 16:15:49 -589.831301 1.3508 BFGS: 1228 16:15:49 -589.836976 1.3358 BFGS: 1229 16:15:49 -589.842586 1.3207 BFGS: 1230 16:15:49 -589.848135 1.3061 BFGS: 1231 16:15:49 -589.853621 1.2912 BFGS: 1232 16:15:49 -589.859043 1.2762 BFGS: 1233 16:15:49 -589.864402 1.2611 BFGS: 1234 16:15:49 -589.869697 1.2460 BFGS: 1235 16:15:49 -589.874929 1.2308 BFGS: 1236 16:15:49 -589.880096 1.2156 BFGS: 1237 16:15:49 -589.885200 1.2004 BFGS: 1238 16:15:49 -589.890240 1.1851 BFGS: 1239 16:15:50 -589.895215 1.1698 BFGS: 1240 16:15:50 -589.900126 1.1546 BFGS: 1241 16:15:50 -589.904971 1.1394 BFGS: 1242 16:15:50 -589.909753 1.1241 BFGS: 1243 16:15:50 -589.914471 1.1088 BFGS: 1244 16:15:50 -589.919125 1.0934 BFGS: 1245 16:15:50 -589.923713 1.0780 BFGS: 1246 16:15:50 -589.928237 1.0626 BFGS: 1247 16:15:50 -589.932698 1.0473 BFGS: 1248 16:15:50 -589.937094 1.0319 BFGS: 1249 16:15:50 -589.941423 1.0164 BFGS: 1250 16:15:50 -589.945688 1.0010 BFGS: 1251 16:15:50 -589.949887 0.9855 BFGS: 1252 16:15:50 -589.954020 0.9700 BFGS: 1253 16:15:50 -589.958088 0.9545 BFGS: 1254 16:15:50 -589.962091 0.9390 BFGS: 1255 16:15:50 -589.966027 0.9242 BFGS: 1256 16:15:50 -589.969903 0.9088 BFGS: 1257 16:15:51 -589.973715 0.8933 BFGS: 1258 16:15:51 -589.977462 0.8777 BFGS: 1259 16:15:51 -589.981142 0.8621 BFGS: 1260 16:15:51 -589.984757 0.8465 BFGS: 1261 16:15:51 -589.988306 0.8308 BFGS: 1262 16:15:51 -589.991788 0.8152 BFGS: 1263 16:15:51 -589.995204 0.7995 BFGS: 1264 16:15:51 -589.998553 0.7839 BFGS: 1265 16:15:51 -590.001836 0.7682 BFGS: 1266 16:15:51 -590.005053 0.7525 BFGS: 1267 16:15:51 -590.008203 0.7368 BFGS: 1268 16:15:51 -590.011286 0.7211 BFGS: 1269 16:15:51 -590.014304 0.7054 BFGS: 1270 16:15:51 -590.017254 0.6896 BFGS: 1271 16:15:51 -590.020138 0.6739 BFGS: 1272 16:15:51 -590.022956 0.6581 BFGS: 1273 16:15:51 -590.025707 0.6424 BFGS: 1274 16:15:51 -590.028392 0.6266 BFGS: 1275 16:15:52 -590.031009 0.6108 BFGS: 1276 16:15:52 -590.033561 0.5952 BFGS: 1277 16:15:52 -590.036045 0.5794 BFGS: 1278 16:15:52 -590.038464 0.5636 BFGS: 1279 16:15:52 -590.040816 0.5479 BFGS: 1280 16:15:52 -590.043102 0.5322 BFGS: 1281 16:15:52 -590.045321 0.5164 BFGS: 1282 16:15:52 -590.047474 0.5006 BFGS: 1283 16:15:52 -590.049559 0.4847 BFGS: 1284 16:15:52 -590.051580 0.4690 BFGS: 1285 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0.0562 BFGS: 1311 16:15:54 -590.080785 0.0403 BFGS: 1312 16:15:54 -590.080926 0.0243 BFGS: 1313 16:15:54 -590.080999 0.0085 BFGS: 1314 16:15:54 -590.081010 0.0049 BFGS: 1315 16:15:54 -590.081010 0.0030 BFGS: 1316 16:15:54 -590.081011 0.0014 BFGS: 1317 16:15:54 -590.081011 0.0013 BFGS: 1318 16:15:54 -590.081011 0.0012 BFGS: 1319 16:15:54 -590.081011 0.0007 BFGS: 1320 16:15:54 -590.081011 0.0002 BFGS: 1321 16:15:54 -590.081011 0.0002 BFGS: 1322 16:15:54 -590.081011 0.0001 BFGS: 1323 16:15:54 -590.081011 0.0000 BFGS: 1324 16:15:54 -590.081011 0.0000 BFGS: 1325 16:15:54 -590.081011 0.0000 BFGS: 1326 16:15:54 -590.081011 0.0000 BFGS: 1327 16:15:54 -590.081011 0.0000 BFGS: 1328 16:15:55 -590.081011 0.0000 BFGS: 1329 16:15:55 -590.081011 0.0000 BFGS: 1330 16:15:55 -590.081011 0.0000 BFGS: 1331 16:15:55 -590.081011 0.0000 BFGS: 1332 16:15:55 -590.081011 0.0000 BFGS: 1333 16:15:55 -590.081011 0.0000 BFGS: 1334 16:15:55 -590.081011 0.0000 BFGS: 1335 16:15:55 -590.081011 0.0000 BFGS: 1336 16:15:55 -590.081011 0.0000 BFGS: 1337 16:15:55 -590.081011 0.0000 Minimization converged after 1337 steps. Maximum force component: 1.468552799579624e-08 eV/Angstrom Maximum stress component: 9.181947582832467e-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', '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', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[2.53278937e-29 5.13506463e-29 1.97473956e-01] [1.70705582e-28 3.42337642e-28 9.10639151e-01] [2.11540505e-28 4.10805170e-28 6.83184931e-03] [7.68522547e-28 1.54051939e-27 8.17017718e-01] [4.15669182e-28 8.21610340e-28 1.03855124e-01] [4.00636876e-28 7.87376576e-28 6.67493381e-01] [2.91056385e-28 5.64857109e-28 5.72891961e-01] [1.58336901e-28 3.08103878e-28 4.78516780e-01] [2.11471115e-28 4.27922052e-28 3.84183190e-01] [7.23811266e-31 0.00000000e+00 2.90072763e-01] [6.66666667e-01 3.33333333e-01 1.21622598e-01] [6.66666667e-01 3.33333333e-01 2.64165155e-01] [6.66666667e-01 3.33333333e-01 3.58765079e-01] [6.66666667e-01 3.33333333e-01 4.53139169e-01] [6.66666667e-01 3.33333333e-01 8.29727430e-01] [6.66666667e-01 3.33333333e-01 5.47476828e-01] [6.66666667e-01 3.33333333e-01 7.34439977e-01] [6.66666667e-01 3.33333333e-01 2.88956140e-02] [6.66666667e-01 3.33333333e-01 6.41622958e-01] [3.33333333e-01 6.66666667e-01 4.65826408e-01] [3.33333333e-01 6.66666667e-01 3.71450615e-01] [3.33333333e-01 6.66666667e-01 5.60196990e-01] [3.33333333e-01 6.66666667e-01 2.76986013e-01] [3.33333333e-01 6.66666667e-01 6.54618600e-01] [3.33333333e-01 6.66666667e-01 1.81319032e-01] [3.33333333e-01 6.66666667e-01 7.49873388e-01] [3.33333333e-01 6.66666667e-01 8.42310010e-01] [3.33333333e-01 6.66666667e-01 1.81624043e-02] [3.47896512e-28 6.84675284e-28 6.21433495e-01] [4.69336024e-28 9.24311633e-28 7.18055655e-01] [1.81232789e-28 3.59454524e-28 5.26967528e-01] [1.47751789e-28 2.90986995e-28 4.32607136e-01] [1.81001170e-28 3.59454524e-28 3.38310784e-01] [0.00000000e+00 0.00000000e+00 2.44492365e-01] [5.11190267e-29 1.02701293e-28 8.63711434e-01] [0.00000000e+00 0.00000000e+00 1.51646491e-01] [3.98552300e-28 7.87376576e-28 9.59021065e-01] [1.00262299e-27 1.98555832e-27 5.35609366e-02] [6.66666667e-01 3.33333333e-01 7.80852511e-01] [6.66666667e-01 3.33333333e-01 4.99049511e-01] [6.66666667e-01 3.33333333e-01 7.57832709e-02] [6.66666667e-01 3.33333333e-01 4.04689274e-01] [6.66666667e-01 3.33333333e-01 5.93355870e-01] [6.66666667e-01 3.33333333e-01 3.10228177e-01] [6.66666667e-01 3.33333333e-01 2.13630452e-01] [6.66666667e-01 3.33333333e-01 6.87254379e-01] [6.66666667e-01 3.33333333e-01 9.82177775e-01] [3.33333333e-01 6.66666667e-01 9.34202681e-01] [3.33333333e-01 6.66666667e-01 1.33970300e-01] [3.33333333e-01 6.66666667e-01 7.96759992e-01] [3.33333333e-01 6.66666667e-01 7.02068199e-01] [3.33333333e-01 6.66666667e-01 6.07399843e-01] [3.33333333e-01 6.66666667e-01 5.13010995e-01] [3.33333333e-01 6.66666667e-01 4.18639983e-01] [3.33333333e-01 6.66666667e-01 3.24231261e-01] [3.33333333e-01 6.66666667e-01 2.29410361e-01]] cellpar = Cell([[3.405846863082597, 4.187090907640771e-17, 9.355618324577784e-17], [-1.7029234315412984, 2.9495499048290696, 2.6085356169240804e-14], [2.8379290276039945e-15, 7.207775244682904e-13, 45.57809742052311]]) forces = [[-3.81975782e-25 -9.70142509e-23 -6.13465990e-09] [ 2.51905867e-25 6.39863831e-23 4.04615346e-09] [ 4.87082190e-25 1.23650760e-22 7.81902214e-09] [ 2.19557430e-25 5.57632200e-23 3.52616638e-09] [-1.29179962e-25 -3.28091408e-23 -2.07467376e-09] [ 1.13386715e-25 2.87979704e-23 1.82102889e-09] [-8.64983891e-26 -2.19688703e-23 -1.38919331e-09] [ 1.14993286e-25 2.92060075e-23 1.84683097e-09] [-4.40298200e-25 -1.11826985e-22 -7.07133760e-09] [-7.95408210e-25 -2.02017864e-22 -1.27745241e-08] [-4.84809643e-26 -1.23132006e-23 -7.78620640e-10] [ 1.81580070e-25 4.61177261e-23 2.91623718e-09] [ 3.81389549e-26 9.68653593e-24 6.12524480e-10] [ 1.28336027e-25 3.25947982e-23 2.06111988e-09] [ 3.29530789e-25 8.36942659e-23 5.29237563e-09] [ 1.59378860e-25 4.04790602e-23 2.55967824e-09] [-6.12472400e-26 -1.55555807e-23 -9.83651334e-10] [ 1.31229783e-25 3.33297546e-23 2.10759458e-09] [-4.00406101e-25 -1.01695185e-22 -6.43065704e-09] [-3.02004471e-25 -7.67031287e-23 -4.85029368e-09] [ 2.85744215e-25 7.25733470e-23 4.58914848e-09] [-1.88850777e-25 -4.77306282e-23 -3.01827866e-09] [-1.19934569e-26 -3.04609949e-24 -1.92618963e-10] [ 3.51883859e-26 8.93715010e-24 5.65137347e-10] [-1.56344320e-26 -3.97083474e-24 -2.51094251e-10] [ 9.14397233e-25 2.32238709e-22 1.46855280e-08] [-5.18929078e-25 -1.31914520e-22 -8.34154029e-09] [-1.83973783e-25 -4.67256814e-23 -2.95468100e-09] [-2.62653231e-25 -6.67086962e-23 -4.21829948e-09] [-1.69563664e-25 -4.30639782e-23 -2.72313457e-09] [-1.24749667e-25 -3.16839340e-23 -2.00352173e-09] [-1.77427933e-25 -4.50631659e-23 -2.84955246e-09] [ 2.17782134e-26 5.53123301e-24 3.49765453e-10] [ 8.26794271e-25 2.09989299e-22 1.32785949e-08] [-1.75435126e-26 -4.45570326e-24 -2.81754730e-10] [ 4.75309909e-26 1.20719263e-23 7.63363746e-10] [-7.00732967e-25 -1.77974061e-22 -1.12541229e-08] [-1.32005438e-25 -3.35267555e-23 -2.12005185e-09] [-5.18456460e-25 -1.31677628e-22 -8.32658562e-09] [-4.49272496e-26 -1.14106278e-23 -7.21546782e-10] [ 3.11763682e-26 7.91817739e-24 5.00702989e-10] [ 8.07247957e-26 2.05024924e-23 1.29646745e-09] [ 2.61148344e-25 6.63264849e-23 4.19413049e-09] [-3.60360418e-26 -9.15243784e-24 -5.78750987e-10] [ 4.25308651e-26 1.08019938e-23 6.83060039e-10] [ 8.68229824e-25 2.20513106e-22 1.39440638e-08] [ 1.85628273e-25 4.71458892e-23 2.98125268e-09] [ 3.28584491e-26 8.34539248e-24 5.27717775e-10] [ 4.31063919e-26 1.08897379e-23 6.88621065e-10] [-3.21292094e-25 -8.15725871e-23 -5.15821834e-09] [-2.38442875e-25 -6.05597475e-23 -3.82947300e-09] [-7.04526684e-26 -1.78935764e-23 -1.13149362e-09] [ 5.79585799e-25 1.47203264e-22 9.30834342e-09] [-2.77743623e-25 -7.05997840e-23 -4.46433840e-09] [ 3.04065396e-25 7.71681344e-23 4.87971070e-09] [-5.83848357e-26 -1.48285870e-23 -9.37680155e-10]] stress = [-2.20505355e-11 -2.20505355e-11 9.18194758e-11 -4.80883266e-25 2.67365484e-26 -7.11775600e-27] energy per atom = -10.537160914185625 =============================================== ==== 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', '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', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.02678344] [0. 0. 0.77678493] [0. 0. 0.88391116] [0. 0. 0.70534038] [0. 0. 0.9553384 ] [0. 0. 0.56249842] [0. 0. 0.45535572] [0. 0. 0.34820959] [0. 0. 0.24107018] [0. 0. 0.13392618] [0.33333333 0.66666667 0.919659 ] [0.33333333 0.66666667 0.06249602] [0.33333333 0.66666667 0.27678392] [0.33333333 0.66666667 0.16963941] [0.33333333 0.66666667 0.38392577] [0.33333333 0.66666667 0.49107106] [0.33333333 0.66666667 0.81250817] [0.33333333 0.66666667 0.59819568] [0.33333333 0.66666667 0.66964055] [0.66666667 0.33333333 0.31249586] [0.66666667 0.33333333 0.20535585] [0.66666667 0.33333333 0.41963914] [0.66666667 0.33333333 0.09821004] [0.66666667 0.33333333 0.52678586] [0.66666667 0.33333333 0.99108898] [0.66666667 0.33333333 0.63394707] [0.66666667 0.33333333 0.74108989] [0.66666667 0.33333333 0.84822661] [0. 0. 0.53571107] [0. 0. 0.67856627] [0. 0. 0.42857138] [0. 0. 0.32143073] [0. 0. 0.21429212] [0. 0. 0.1071468 ] [0. 0. 0.7500042 ] [0. 0. 0. ] [0. 0. 0.85714492] [0. 0. 0.92857 ] [0.33333333 0.66666667 0.57142612] [0.33333333 0.66666667 0.03571149] [0.33333333 0.66666667 0.78571201] [0.33333333 0.66666667 0.14285887] [0.33333333 0.66666667 0.46429287] [0.33333333 0.66666667 0.25000492] [0.33333333 0.66666667 0.89285905] [0.33333333 0.66666667 0.6428564 ] [0.33333333 0.66666667 0.35714789] [0.66666667 0.33333333 0.82146014] [0.66666667 0.33333333 0.9642948 ] [0.66666667 0.33333333 0.71429271] [0.66666667 0.33333333 0.60714574] [0.66666667 0.33333333 0.50000319] [0.66666667 0.33333333 0.3928586 ] [0.66666667 0.33333333 0.28571187] [0.66666667 0.33333333 0.17857105] [0.66666667 0.33333333 0.07143144]] spacegroup = 156 cell = [[3.7982, 0, 0], [-1.8991, 3.2893376886541, 0], [0, 0, 86.8824]] ========================================= Step Time Energy fmax BFGS: 0 16:15:59 -162.690334 3.2229 BFGS: 1 16:15:59 -163.131981 3.2137 BFGS: 2 16:16:00 -163.610204 3.2035 BFGS: 3 16:16:00 -164.086904 3.1929 BFGS: 4 16:16:00 -164.562012 3.1819 BFGS: 5 16:16:00 -165.035461 3.1706 BFGS: 6 16:16:00 -165.507181 3.1588 BFGS: 7 16:16:00 -165.977102 3.1466 BFGS: 8 16:16:00 -166.445153 3.1339 BFGS: 9 16:16:00 -166.911262 3.1208 BFGS: 10 16:16:00 -167.375356 3.1072 BFGS: 11 16:16:00 -167.837363 3.0931 BFGS: 12 16:16:01 -168.297208 3.0785 BFGS: 13 16:16:01 -168.754815 3.0634 BFGS: 14 16:16:01 -169.210107 3.0478 BFGS: 15 16:16:01 -169.663006 3.0317 BFGS: 16 16:16:01 -170.113432 3.0151 BFGS: 17 16:16:01 -170.561696 3.0017 BFGS: 18 16:16:01 -171.011594 3.0025 BFGS: 19 16:16:01 -171.457987 2.9843 BFGS: 20 16:16:01 -171.901599 2.9656 BFGS: 21 16:16:01 -172.342361 2.9473 BFGS: 22 16:16:01 -172.780196 2.9281 BFGS: 23 16:16:01 -173.214937 2.9077 BFGS: 24 16:16:01 -173.646528 2.8866 BFGS: 25 16:16:01 -174.074882 2.8649 BFGS: 26 16:16:01 -174.499907 2.8425 BFGS: 27 16:16:01 -174.921510 2.8195 BFGS: 28 16:16:01 -175.339593 2.7958 BFGS: 29 16:16:01 -175.754058 2.7714 BFGS: 30 16:16:01 -176.164804 2.7464 BFGS: 31 16:16:01 -176.571727 2.7207 BFGS: 32 16:16:01 -176.974724 2.6942 BFGS: 33 16:16:02 -177.373687 2.6670 BFGS: 34 16:16:02 -177.768507 2.6391 BFGS: 35 16:16:02 -178.159074 2.6105 BFGS: 36 16:16:02 -178.545275 2.5811 BFGS: 37 16:16:02 -178.926997 2.5509 BFGS: 38 16:16:02 -179.304121 2.5200 BFGS: 39 16:16:02 -179.676531 2.4882 BFGS: 40 16:16:02 -180.044104 2.4557 BFGS: 41 16:16:02 -180.406720 2.4223 BFGS: 42 16:16:02 -180.764252 2.3880 BFGS: 43 16:16:02 -181.116588 2.3532 BFGS: 44 16:16:02 -181.463590 2.3173 BFGS: 45 16:16:02 -181.805122 2.2804 BFGS: 46 16:16:02 -182.141051 2.2427 BFGS: 47 16:16:02 -182.471240 2.2041 BFGS: 48 16:16:02 -182.795551 2.1645 BFGS: 49 16:16:02 -183.113845 2.1240 BFGS: 50 16:16:02 -183.425978 2.0825 BFGS: 51 16:16:02 -183.731806 2.0400 BFGS: 52 16:16:02 -184.031180 1.9966 BFGS: 53 16:16:02 -184.323950 1.9521 BFGS: 54 16:16:02 -184.609965 1.9067 BFGS: 55 16:16:02 -184.889069 1.8601 BFGS: 56 16:16:02 -185.161104 1.8125 BFGS: 57 16:16:02 -185.425918 1.7641 BFGS: 58 16:16:03 -185.683429 1.7150 BFGS: 59 16:16:03 -185.933433 1.6642 BFGS: 60 16:16:03 -186.175704 1.6123 BFGS: 61 16:16:03 -186.410078 1.5591 BFGS: 62 16:16:03 -186.636382 1.5048 BFGS: 63 16:16:03 -186.854440 1.4493 BFGS: 64 16:16:03 -187.064075 1.3926 BFGS: 65 16:16:03 -187.265105 1.3346 BFGS: 66 16:16:03 -187.457344 1.2755 BFGS: 67 16:16:03 -187.640606 1.2150 BFGS: 68 16:16:03 -187.814701 1.1533 BFGS: 69 16:16:03 -187.979436 1.0902 BFGS: 70 16:16:03 -188.134616 1.0258 BFGS: 71 16:16:03 -188.280042 0.9601 BFGS: 72 16:16:03 -188.415515 0.8931 BFGS: 73 16:16:03 -188.540830 0.8246 BFGS: 74 16:16:03 -188.655800 0.7551 BFGS: 75 16:16:03 -188.760289 0.6841 BFGS: 76 16:16:03 -188.854007 0.6114 BFGS: 77 16:16:03 -188.936736 0.5373 BFGS: 78 16:16:03 -189.008263 0.4618 BFGS: 79 16:16:03 -189.068377 0.3847 BFGS: 80 16:16:03 -189.116868 0.3062 BFGS: 81 16:16:03 -189.153531 0.2263 BFGS: 82 16:16:04 -189.178170 0.1450 BFGS: 83 16:16:04 -189.190615 0.0624 BFGS: 84 16:16:04 -189.192241 0.0191 BFGS: 85 16:16:04 -189.192253 0.0198 BFGS: 86 16:16:04 -189.192752 0.0404 BFGS: 87 16:16:04 -189.193599 0.0683 BFGS: 88 16:16:04 -189.195309 0.1106 BFGS: 89 16:16:04 -189.197195 0.1513 BFGS: 90 16:16:04 -189.199724 0.1905 BFGS: 91 16:16:04 -189.203322 0.2261 BFGS: 92 16:16:04 -189.208219 0.2602 BFGS: 93 16:16:04 -189.214669 0.2927 BFGS: 94 16:16:04 -189.222878 0.3253 BFGS: 95 16:16:04 -189.233000 0.3566 BFGS: 96 16:16:04 -189.245158 0.3876 BFGS: 97 16:16:04 -189.259488 0.4185 BFGS: 98 16:16:04 -189.276111 0.4500 BFGS: 99 16:16:04 -189.295106 0.4807 BFGS: 100 16:16:04 -189.316576 0.5120 BFGS: 101 16:16:04 -189.340619 0.5434 BFGS: 102 16:16:04 -189.367318 0.5740 BFGS: 103 16:16:04 -189.396769 0.6045 BFGS: 104 16:16:04 -189.429090 0.6350 BFGS: 105 16:16:04 -189.464429 0.6656 BFGS: 106 16:16:05 -189.502944 0.6963 BFGS: 107 16:16:05 -189.544877 0.7272 BFGS: 108 16:16:05 -189.590533 0.7579 BFGS: 109 16:16:05 -189.640346 0.7888 BFGS: 110 16:16:05 -189.694915 0.8204 BFGS: 111 16:16:05 -189.755080 0.8520 BFGS: 112 16:16:05 -189.822144 0.8844 BFGS: 113 16:16:05 -189.898115 0.9181 BFGS: 114 16:16:05 -189.986359 0.9529 BFGS: 115 16:16:05 -190.092488 1.0509 BFGS: 116 16:16:05 -190.226942 1.3568 BFGS: 117 16:16:05 -190.410495 1.8011 BFGS: 118 16:16:05 -190.687369 2.4704 BFGS: 119 16:16:05 -191.055686 3.3171 BFGS: 120 16:16:05 -191.483049 4.1696 BFGS: 121 16:16:05 -191.969474 4.9886 BFGS: 122 16:16:05 -192.510142 5.7288 BFGS: 123 16:16:05 -193.096419 6.3595 BFGS: 124 16:16:05 -193.717688 6.8661 BFGS: 125 16:16:05 -194.363453 7.2518 BFGS: 126 16:16:05 -195.024135 7.5291 BFGS: 127 16:16:05 -195.691664 7.7138 BFGS: 128 16:16:05 -196.358954 7.8186 BFGS: 129 16:16:05 -197.019039 7.8520 BFGS: 130 16:16:06 -197.672611 7.8018 BFGS: 131 16:16:06 -198.313129 7.6573 BFGS: 132 16:16:06 -198.935125 7.4148 BFGS: 133 16:16:06 -199.534005 7.0767 BFGS: 134 16:16:06 -200.105515 6.6463 BFGS: 135 16:16:06 -200.646080 6.1320 BFGS: 136 16:16:06 -201.152800 5.5471 BFGS: 137 16:16:06 -201.623952 4.9095 BFGS: 138 16:16:06 -202.057810 4.2388 BFGS: 139 16:16:06 -202.454177 3.5307 BFGS: 140 16:16:06 -202.814716 2.8208 BFGS: 141 16:16:06 -203.141735 2.1305 BFGS: 142 16:16:06 -203.437975 1.4704 BFGS: 143 16:16:06 -203.699061 1.2667 BFGS: 144 16:16:06 -203.911508 1.2685 BFGS: 145 16:16:06 -204.090964 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1.2348 BFGS: 1516 16:17:18 -585.688607 1.2104 BFGS: 1517 16:17:18 -585.767619 1.1963 BFGS: 1518 16:17:18 -585.833738 1.1850 BFGS: 1519 16:17:18 -585.887835 1.1749 BFGS: 1520 16:17:18 -585.930622 1.1654 BFGS: 1521 16:17:18 -585.963477 1.1541 BFGS: 1522 16:17:18 -585.987804 1.1392 BFGS: 1523 16:17:18 -586.006746 1.1168 BFGS: 1524 16:17:18 -586.022213 1.0859 BFGS: 1525 16:17:18 -586.035518 1.0552 BFGS: 1526 16:17:19 -586.048926 1.0268 BFGS: 1527 16:17:19 -586.062643 0.9997 BFGS: 1528 16:17:19 -586.076694 0.9744 BFGS: 1529 16:17:19 -586.090930 0.9511 BFGS: 1530 16:17:19 -586.105344 0.9294 BFGS: 1531 16:17:19 -586.119704 0.9099 BFGS: 1532 16:17:19 -586.134006 0.8922 BFGS: 1533 16:17:19 -586.148070 0.8766 BFGS: 1534 16:17:19 -586.161807 0.8628 BFGS: 1535 16:17:19 -586.175057 0.8509 BFGS: 1536 16:17:19 -586.187622 0.8410 BFGS: 1537 16:17:19 -586.199290 0.8329 BFGS: 1538 16:17:19 -586.209862 0.8264 BFGS: 1539 16:17:19 -586.219129 0.8214 BFGS: 1540 16:17:19 -586.226942 0.8177 BFGS: 1541 16:17:19 -586.233181 0.8151 BFGS: 1542 16:17:19 -586.237823 0.8134 BFGS: 1543 16:17:19 -586.240937 0.8125 BFGS: 1544 16:17:20 -586.242719 0.8125 BFGS: 1545 16:17:20 -586.243591 0.8136 BFGS: 1546 16:17:20 -586.244169 0.8153 BFGS: 1547 16:17:20 -586.245366 0.8191 BFGS: 1548 16:17:20 -586.246699 0.8226 BFGS: 1549 16:17:20 -586.248121 0.8254 BFGS: 1550 16:17:20 -586.249595 0.8273 BFGS: 1551 16:17:20 -586.251095 0.8284 BFGS: 1552 16:17:20 -586.252611 0.8287 BFGS: 1553 16:17:20 -586.254136 0.8283 BFGS: 1554 16:17:20 -586.255668 0.8273 BFGS: 1555 16:17:20 -586.257205 0.8257 BFGS: 1556 16:17:20 -586.258748 0.8237 BFGS: 1557 16:17:20 -586.260294 0.8213 BFGS: 1558 16:17:20 -586.261844 0.8185 BFGS: 1559 16:17:20 -586.263397 0.8154 BFGS: 1560 16:17:20 -586.264952 0.8121 BFGS: 1561 16:17:20 -586.266508 0.8085 BFGS: 1562 16:17:21 -586.268063 0.8046 BFGS: 1563 16:17:21 -586.269618 0.8006 BFGS: 1564 16:17:21 -586.271172 0.7963 BFGS: 1565 16:17:21 -586.272723 0.7920 BFGS: 1566 16:17:21 -586.274271 0.7874 BFGS: 1567 16:17:21 -586.275815 0.7827 BFGS: 1568 16:17:21 -586.277355 0.7779 BFGS: 1569 16:17:21 -586.278890 0.7730 BFGS: 1570 16:17:21 -586.280420 0.7679 BFGS: 1571 16:17:21 -586.281943 0.7628 BFGS: 1572 16:17:21 -586.283461 0.7576 BFGS: 1573 16:17:21 -586.284971 0.7522 BFGS: 1574 16:17:21 -586.286475 0.7468 BFGS: 1575 16:17:21 -586.287971 0.7414 BFGS: 1576 16:17:21 -586.289460 0.7358 BFGS: 1577 16:17:21 -586.290940 0.7302 BFGS: 1578 16:17:21 -586.292413 0.7246 BFGS: 1579 16:17:21 -586.293877 0.7188 BFGS: 1580 16:17:22 -586.295333 0.7131 BFGS: 1581 16:17:22 -586.296780 0.7072 BFGS: 1582 16:17:22 -586.298218 0.7014 BFGS: 1583 16:17:22 -586.299648 0.6954 BFGS: 1584 16:17:22 -586.301068 0.6895 BFGS: 1585 16:17:22 -586.302479 0.6835 BFGS: 1586 16:17:22 -586.303881 0.6775 BFGS: 1587 16:17:22 -586.305273 0.6714 BFGS: 1588 16:17:22 -586.306656 0.6653 BFGS: 1589 16:17:22 -586.308030 0.6591 BFGS: 1590 16:17:22 -586.309394 0.6530 BFGS: 1591 16:17:22 -586.310748 0.6468 BFGS: 1592 16:17:22 -586.312092 0.6406 BFGS: 1593 16:17:22 -586.313427 0.6343 BFGS: 1594 16:17:22 -586.314751 0.6280 BFGS: 1595 16:17:22 -586.316065 0.6218 BFGS: 1596 16:17:22 -586.317370 0.6154 BFGS: 1597 16:17:22 -586.318663 0.6091 BFGS: 1598 16:17:23 -586.319947 0.6027 BFGS: 1599 16:17:23 -586.321220 0.5964 BFGS: 1600 16:17:23 -586.322483 0.5900 BFGS: 1601 16:17:23 -586.323735 0.5835 BFGS: 1602 16:17:23 -586.324977 0.5771 BFGS: 1603 16:17:23 -586.326208 0.5706 BFGS: 1604 16:17:23 -586.327428 0.5642 BFGS: 1605 16:17:23 -586.328637 0.5577 BFGS: 1606 16:17:23 -586.329835 0.5512 BFGS: 1607 16:17:23 -586.331021 0.5447 BFGS: 1608 16:17:23 -586.332197 0.5381 BFGS: 1609 16:17:23 -586.333361 0.5316 BFGS: 1610 16:17:23 -586.334514 0.5251 BFGS: 1611 16:17:23 -586.335656 0.5185 BFGS: 1612 16:17:23 -586.336785 0.5119 BFGS: 1613 16:17:23 -586.337903 0.5053 BFGS: 1614 16:17:23 -586.339010 0.4987 BFGS: 1615 16:17:23 -586.340104 0.4921 BFGS: 1616 16:17:24 -586.341186 0.4855 BFGS: 1617 16:17:24 -586.342256 0.4788 BFGS: 1618 16:17:24 -586.343314 0.4722 BFGS: 1619 16:17:24 -586.344360 0.4655 BFGS: 1620 16:17:24 -586.345393 0.4589 BFGS: 1621 16:17:24 -586.346413 0.4522 BFGS: 1622 16:17:24 -586.347421 0.4455 BFGS: 1623 16:17:24 -586.348416 0.4388 BFGS: 1624 16:17:24 -586.349398 0.4321 BFGS: 1625 16:17:24 -586.350367 0.4254 BFGS: 1626 16:17:24 -586.351323 0.4187 BFGS: 1627 16:17:24 -586.352266 0.4120 BFGS: 1628 16:17:24 -586.353195 0.4053 BFGS: 1629 16:17:24 -586.354111 0.3986 BFGS: 1630 16:17:24 -586.355013 0.3918 BFGS: 1631 16:17:24 -586.355901 0.3851 BFGS: 1632 16:17:24 -586.356776 0.3783 BFGS: 1633 16:17:24 -586.357636 0.3716 BFGS: 1634 16:17:25 -586.358482 0.3648 BFGS: 1635 16:17:25 -586.359314 0.3581 BFGS: 1636 16:17:25 -586.360131 0.3513 BFGS: 1637 16:17:25 -586.360935 0.3445 BFGS: 1638 16:17:25 -586.361723 0.3378 BFGS: 1639 16:17:25 -586.362497 0.3310 BFGS: 1640 16:17:25 -586.363256 0.3242 BFGS: 1641 16:17:25 -586.364001 0.3174 BFGS: 1642 16:17:25 -586.364730 0.3107 BFGS: 1643 16:17:25 -586.365444 0.3039 BFGS: 1644 16:17:25 -586.366143 0.2971 BFGS: 1645 16:17:25 -586.366827 0.2903 BFGS: 1646 16:17:25 -586.367495 0.2835 BFGS: 1647 16:17:25 -586.368148 0.2767 BFGS: 1648 16:17:25 -586.368785 0.2699 BFGS: 1649 16:17:25 -586.369407 0.2631 BFGS: 1650 16:17:25 -586.370012 0.2563 BFGS: 1651 16:17:25 -586.370602 0.2494 BFGS: 1652 16:17:26 -586.371175 0.2426 BFGS: 1653 16:17:26 -586.371733 0.2358 BFGS: 1654 16:17:26 -586.372274 0.2290 BFGS: 1655 16:17:26 -586.372799 0.2222 BFGS: 1656 16:17:26 -586.373307 0.2153 BFGS: 1657 16:17:26 -586.373798 0.2085 BFGS: 1658 16:17:26 -586.374273 0.2017 BFGS: 1659 16:17:26 -586.374731 0.1948 BFGS: 1660 16:17:26 -586.375172 0.1880 BFGS: 1661 16:17:26 -586.375596 0.1812 BFGS: 1662 16:17:26 -586.376003 0.1743 BFGS: 1663 16:17:26 -586.376393 0.1675 BFGS: 1664 16:17:26 -586.376765 0.1606 BFGS: 1665 16:17:26 -586.377119 0.1538 BFGS: 1666 16:17:26 -586.377456 0.1469 BFGS: 1667 16:17:26 -586.377775 0.1400 BFGS: 1668 16:17:26 -586.378076 0.1332 BFGS: 1669 16:17:26 -586.378359 0.1263 BFGS: 1670 16:17:27 -586.378624 0.1206 BFGS: 1671 16:17:27 -586.378871 0.1178 BFGS: 1672 16:17:27 -586.379099 0.1150 BFGS: 1673 16:17:27 -586.379308 0.1121 BFGS: 1674 16:17:27 -586.379499 0.1092 BFGS: 1675 16:17:27 -586.379671 0.1063 BFGS: 1676 16:17:27 -586.379824 0.1034 BFGS: 1677 16:17:27 -586.379957 0.1005 BFGS: 1678 16:17:27 -586.380071 0.0975 BFGS: 1679 16:17:27 -586.380166 0.0945 BFGS: 1680 16:17:27 -586.380241 0.0915 BFGS: 1681 16:17:27 -586.380296 0.0883 BFGS: 1682 16:17:27 -586.380332 0.0851 BFGS: 1683 16:17:27 -586.380350 0.0826 BFGS: 1684 16:17:27 -586.380362 0.0853 BFGS: 1685 16:17:27 -586.380402 0.0932 BFGS: 1686 16:17:27 -586.380448 0.0996 BFGS: 1687 16:17:27 -586.380482 0.1016 BFGS: 1688 16:17:28 -586.380500 0.1005 BFGS: 1689 16:17:28 -586.380507 0.0982 BFGS: 1690 16:17:28 -586.380509 0.0970 BFGS: 1691 16:17:28 -586.380511 0.0948 BFGS: 1692 16:17:28 -586.380513 0.0940 BFGS: 1693 16:17:28 -586.380521 0.0909 BFGS: 1694 16:17:28 -586.380538 0.0874 BFGS: 1695 16:17:28 -586.380586 0.0874 BFGS: 1696 16:17:28 -586.380703 0.0893 BFGS: 1697 16:17:28 -586.380910 0.0896 BFGS: 1698 16:17:28 -586.381271 0.0869 BFGS: 1699 16:17:28 -586.381874 0.0795 BFGS: 1700 16:17:28 -586.382976 0.0723 BFGS: 1701 16:17:28 -586.383897 0.0675 BFGS: 1702 16:17:28 -586.384212 0.0650 BFGS: 1703 16:17:28 -586.384450 0.0577 BFGS: 1704 16:17:28 -586.384640 0.0453 BFGS: 1705 16:17:28 -586.384770 0.0256 BFGS: 1706 16:17:29 -586.384816 0.0174 BFGS: 1707 16:17:29 -586.384884 0.0090 BFGS: 1708 16:17:29 -586.384899 0.0021 BFGS: 1709 16:17:29 -586.384900 0.0010 BFGS: 1710 16:17:29 -586.384901 0.0004 BFGS: 1711 16:17:29 -586.384901 0.0003 BFGS: 1712 16:17:29 -586.384901 0.0001 BFGS: 1713 16:17:29 -586.384901 0.0000 BFGS: 1714 16:17:29 -586.384901 0.0000 BFGS: 1715 16:17:29 -586.384901 0.0000 BFGS: 1716 16:17:29 -586.384901 0.0000 BFGS: 1717 16:17:29 -586.384901 0.0000 BFGS: 1718 16:17:29 -586.384901 0.0000 BFGS: 1719 16:17:29 -586.384901 0.0000 BFGS: 1720 16:17:29 -586.384901 0.0000 Minimization converged after 1720 steps. Maximum force component: 9.027056372583678e-09 eV/Angstrom Maximum stress component: 3.8521239229976894e-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', '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', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 9.63553674e-01] [0.00000000e+00 0.00000000e+00 6.90476586e-01] [5.10231925e-28 1.06026559e-27 7.82051744e-01] [0.00000000e+00 0.00000000e+00 5.94113059e-01] [0.00000000e+00 0.00000000e+00 8.72356820e-01] [0.00000000e+00 0.00000000e+00 4.72394062e-01] [0.00000000e+00 0.00000000e+00 3.81130432e-01] [0.00000000e+00 0.00000000e+00 2.89172543e-01] [0.00000000e+00 0.00000000e+00 2.00044693e-01] [0.00000000e+00 0.00000000e+00 5.50158344e-02] [3.33333333e-01 6.66666667e-01 8.05984602e-01] [3.33333333e-01 6.66666667e-01 9.75194412e-01] [3.33333333e-01 6.66666667e-01 2.11678765e-01] [3.33333333e-01 6.66666667e-01 6.58544155e-02] [3.33333333e-01 6.66666667e-01 3.03953865e-01] [3.33333333e-01 6.66666667e-01 3.93569015e-01] [3.33333333e-01 6.66666667e-01 7.14874607e-01] [3.33333333e-01 6.66666667e-01 4.83741386e-01] [3.33333333e-01 6.66666667e-01 6.05371844e-01] [6.66666667e-01 3.33333333e-01 2.24035920e-01] [6.66666667e-01 3.33333333e-01 1.33045320e-01] [6.66666667e-01 3.33333333e-01 3.68830371e-01] [6.66666667e-01 3.33333333e-01 4.22723665e-02] [6.66666667e-01 3.33333333e-01 4.61388166e-01] [6.66666667e-01 3.33333333e-01 9.50809890e-01] [6.66666667e-01 3.33333333e-01 6.14834267e-01] [6.66666667e-01 3.33333333e-01 7.03753110e-01] [6.66666667e-01 3.33333333e-01 7.94741564e-01] [1.80139622e-28 3.59122217e-28 4.26739562e-01] [0.00000000e+00 0.00000000e+00 5.47843756e-01] [2.57557194e-28 5.13031738e-28 3.35309660e-01] [0.00000000e+00 0.00000000e+00 2.43922810e-01] [1.20369828e-28 2.43690076e-28 1.53594363e-01] [0.00000000e+00 0.00000000e+00 9.20499102e-03] [8.40011541e-29 1.71010579e-28 6.39316343e-01] [0.00000000e+00 0.00000000e+00 9.17952082e-01] [0.00000000e+00 0.00000000e+00 7.34963912e-01] [0.00000000e+00 0.00000000e+00 8.27029612e-01] [3.33333333e-01 6.66666667e-01 4.39877650e-01] [3.33333333e-01 6.66666667e-01 9.30496983e-01] [3.33333333e-01 6.66666667e-01 6.69990181e-01] [3.33333333e-01 6.66666667e-01 2.17769697e-02] [3.33333333e-01 6.66666667e-01 3.49534203e-01] [3.33333333e-01 6.66666667e-01 1.12363502e-01] [3.33333333e-01 6.66666667e-01 7.61733319e-01] [3.33333333e-01 6.66666667e-01 5.29084219e-01] [3.33333333e-01 6.66666667e-01 2.59054614e-01] [6.66666667e-01 3.33333333e-01 7.49147546e-01] [6.66666667e-01 3.33333333e-01 8.96216012e-01] [6.66666667e-01 3.33333333e-01 6.59118032e-01] [6.66666667e-01 3.33333333e-01 5.69876856e-01] [6.66666667e-01 3.33333333e-01 4.13471392e-01] [6.66666667e-01 3.33333333e-01 3.19834987e-01] [6.66666667e-01 3.33333333e-01 1.78977757e-01] [6.66666667e-01 3.33333333e-01 8.71825319e-02] [6.66666667e-01 3.33333333e-01 9.95246658e-01]] cellpar = Cell([[3.4089984021101585, -1.5771777983458542e-17, -2.849678354487882e-16], [-1.7044992010550792, 2.9522792176879937, -2.684560194130246e-14], [-5.467641696081672e-15, -7.1786873159097e-13, 47.16590570532711]]) forces = [[ 5.34261506e-25 7.00846916e-23 -4.60477878e-09] [-1.12793063e-25 -1.48090562e-23 9.72994808e-10] [ 2.43257317e-25 3.19382343e-23 -2.09842786e-09] [-2.33674274e-25 -3.06800379e-23 2.01576098e-09] [-4.91721325e-25 -6.45600761e-23 4.24177057e-09] [ 5.44185559e-25 7.14483170e-23 -4.69434652e-09] [ 1.04644889e-24 1.37392496e-22 -9.02705637e-09] [ 1.28024560e-25 1.68088609e-23 -1.10438735e-09] [ 9.63775967e-27 1.26538034e-24 -8.31388904e-11] [-2.64177393e-25 -3.46849154e-23 2.27889219e-09] [ 7.30106325e-26 9.52520409e-24 -6.25857633e-10] [ 4.38121280e-25 5.75227099e-23 -3.77939670e-09] [ 6.59449532e-26 8.77949156e-24 -5.76783970e-10] [-2.47940041e-25 -3.25530480e-23 2.13882277e-09] [-3.72946956e-25 -4.89657100e-23 3.21717880e-09] [ 4.27323744e-25 5.61050580e-23 -3.68625315e-09] [-6.94593572e-25 -9.11959916e-23 5.99182183e-09] [-7.62008478e-26 -1.00047167e-23 6.57336783e-10] [ 3.05628116e-25 4.01271481e-23 -2.63646151e-09] [-4.34394009e-25 -5.70636697e-23 3.74922346e-09] [-3.94998900e-25 -5.18609988e-23 3.40740705e-09] [-6.12983690e-26 -8.04052807e-24 5.28287576e-10] [ 5.29032324e-25 6.94587876e-23 -4.56362909e-09] [ 1.65765584e-26 2.17640322e-24 -1.42995543e-10] [ 3.11943782e-25 4.09563573e-23 -2.69094279e-09] [ 7.32967448e-26 9.68408160e-24 -6.36244082e-10] [-4.46343310e-25 -5.86022135e-23 3.85032298e-09] [-9.24187728e-28 -1.21340334e-25 7.97238621e-12] [-6.53267239e-25 -8.57700907e-23 5.63532555e-09] [ 1.74654139e-25 2.29310464e-23 -1.50663140e-09] [-5.04558927e-25 -6.62455767e-23 4.35251249e-09] [ 1.64655132e-25 2.16182363e-23 -1.42037625e-09] [-5.52967710e-26 -7.26156084e-24 4.77103254e-10] [-9.98528819e-27 -1.31100876e-24 8.61368004e-11] [ 1.15164492e-25 1.51204106e-23 -9.93451630e-10] [-2.91974011e-25 -3.83344456e-23 2.51867614e-09] [ 3.17029540e-25 4.16240870e-23 -2.73481443e-09] [ 1.00741322e-25 1.32267345e-23 -8.69032016e-10] [-3.81758507e-26 -5.01226142e-24 3.29319051e-10] [-1.79201037e-25 -2.35280269e-23 1.54585463e-09] [ 9.26720471e-25 1.21672869e-22 -7.99423459e-09] [ 2.17073346e-25 2.85004352e-23 -1.87255522e-09] [-5.58716014e-25 -7.33560790e-23 4.81969161e-09] [ 9.90530356e-26 1.30050726e-23 -8.54468232e-10] [-2.61669409e-25 -3.43253039e-23 2.25527781e-09] [-2.30872199e-25 -3.03064433e-23 1.99121807e-09] [ 2.94061897e-25 3.86085726e-23 -2.53668702e-09] [ 5.43930403e-26 7.14148165e-24 -4.69214545e-10] [-2.42978540e-25 -3.19016326e-23 2.09602303e-09] [-8.08783704e-26 -1.06188475e-23 6.97686828e-10] [-3.57795169e-25 -4.69763709e-23 3.08647387e-09] [-5.77292691e-26 -7.57950859e-24 4.97994092e-10] [ 2.26451707e-25 2.97317580e-23 -1.95345644e-09] [ 6.51595732e-25 8.55506318e-23 -5.62090652e-09] [-5.29480376e-25 -6.95176142e-23 4.56749416e-09] [-2.04252596e-25 -2.68171471e-23 1.76195866e-09]] stress = [ 3.18257604e-11 3.18257604e-11 -3.85212392e-11 -4.10719293e-26 3.00672791e-25 1.50484264e-26] energy per atom = -10.471158939799295 =============================================== ==== 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', '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', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.38392748] [0. 0. 0.70535724] [0. 0. 0.81248517] [0. 0. 0.88392679] [0. 0. 0.59820968] [0. 0. 0.99105677] [0. 0. 0.49107006] [0. 0. 0.27678592] [0. 0. 0.16963963] [0. 0. 0.06249552] [0.33333333 0.66666667 0.34821042] [0.33333333 0.66666667 0.0267994 ] [0.33333333 0.66666667 0.1339266 ] [0.33333333 0.66666667 0.2410704 ] [0.33333333 0.66666667 0.4553568 ] [0.33333333 0.66666667 0.56249691] [0.33333333 0.66666667 0.91964051] [0.33333333 0.66666667 0.77678696] [0.33333333 0.66666667 0.66964017] [0.66666667 0.33333333 0.09820935] [0.66666667 0.33333333 0.20535701] [0.66666667 0.33333333 0.84822537] [0.66666667 0.33333333 0.52678533] [0.66666667 0.33333333 0.3124978 ] [0.66666667 0.33333333 0.74107088] [0.66666667 0.33333333 0.41964016] [0.66666667 0.33333333 0.63392685] [0.66666667 0.33333333 0.95535696] [0. 0. 0.46429259] [0. 0. 0.35714487] [0. 0. 0.96429326] [0. 0. 0.25000252] [0. 0. 0.14285866] [0. 0. 0.57143044] [0. 0. 0.03571264] [0. 0. 0.67856942] [0. 0. 0.78570954] [0. 0. 0.85714592] [0.33333333 0.66666667 0.75000259] [0.33333333 0.66666667 0.10714565] [0.33333333 0.66666667 0. ] [0.33333333 0.66666667 0.21429161] [0.33333333 0.66666667 0.64285886] [0.33333333 0.66666667 0.89286001] [0.33333333 0.66666667 0.32142953] [0.33333333 0.66666667 0.53571145] [0.33333333 0.66666667 0.42856994] [0.66666667 0.33333333 0.50000341] [0.66666667 0.33333333 0.82143119] [0.66666667 0.33333333 0.92857149] [0.66666667 0.33333333 0.71429202] [0.66666667 0.33333333 0.60714536] [0.66666667 0.33333333 0.39285774] [0.66666667 0.33333333 0.28570988] [0.66666667 0.33333333 0.1785701 ] [0.66666667 0.33333333 0.07143144]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 86.8761]] ========================================= Step Time Energy fmax BFGS: 0 16:17:34 -162.664674 3.2168 BFGS: 1 16:17:34 -163.105929 3.2076 BFGS: 2 16:17:34 -163.584654 3.1973 BFGS: 3 16:17:34 -164.061869 3.1866 BFGS: 4 16:17:34 -164.537503 3.1755 BFGS: 5 16:17:34 -165.011485 3.1641 BFGS: 6 16:17:34 -165.483743 3.1522 BFGS: 7 16:17:34 -165.954207 3.1399 BFGS: 8 16:17:34 -166.422803 3.1272 BFGS: 9 16:17:34 -166.889460 3.1140 BFGS: 10 16:17:34 -167.354105 3.1003 BFGS: 11 16:17:34 -167.816663 3.0862 BFGS: 12 16:17:34 -168.277060 3.0715 BFGS: 13 16:17:34 -168.735220 3.0564 BFGS: 14 16:17:34 -169.191065 3.0407 BFGS: 15 16:17:34 -169.644517 3.0245 BFGS: 16 16:17:34 -170.095496 3.0078 BFGS: 17 16:17:34 -170.544272 3.0026 BFGS: 18 16:17:34 -170.993742 2.9969 BFGS: 19 16:17:34 -171.440714 2.9787 BFGS: 20 16:17:34 -171.884905 2.9598 BFGS: 21 16:17:35 -172.326255 2.9412 BFGS: 22 16:17:35 -172.764625 2.9213 BFGS: 23 16:17:35 -173.199939 2.9007 BFGS: 24 16:17:35 -173.632107 2.8795 BFGS: 25 16:17:35 -174.061038 2.8577 BFGS: 26 16:17:35 -174.486639 2.8352 BFGS: 27 16:17:35 -174.908814 2.8120 BFGS: 28 16:17:35 -175.327464 2.7882 BFGS: 29 16:17:35 -175.742490 2.7637 BFGS: 30 16:17:35 -176.153789 2.7385 BFGS: 31 16:17:35 -176.561259 2.7127 BFGS: 32 16:17:35 -176.964792 2.6861 BFGS: 33 16:17:35 -177.364281 2.6588 BFGS: 34 16:17:35 -177.759618 2.6307 BFGS: 35 16:17:35 -178.150690 2.6019 BFGS: 36 16:17:35 -178.537385 2.5724 BFGS: 37 16:17:35 -178.919586 2.5420 BFGS: 38 16:17:35 -179.297176 2.5109 BFGS: 39 16:17:35 -179.670037 2.4790 BFGS: 40 16:17:35 -180.038046 2.4462 BFGS: 41 16:17:35 -180.401079 2.4126 BFGS: 42 16:17:35 -180.759011 2.3783 BFGS: 43 16:17:35 -181.111723 2.3430 BFGS: 44 16:17:35 -181.459076 2.3068 BFGS: 45 16:17:35 -181.800936 2.2698 BFGS: 46 16:17:36 -182.137169 2.2318 BFGS: 47 16:17:36 -182.467638 2.1929 BFGS: 48 16:17:36 -182.792202 2.1531 BFGS: 49 16:17:36 -183.110722 2.1123 BFGS: 50 16:17:36 -183.423050 2.0705 BFGS: 51 16:17:36 -183.729042 2.0278 BFGS: 52 16:17:36 -184.028547 1.9840 BFGS: 53 16:17:36 -184.321413 1.9392 BFGS: 54 16:17:36 -184.607486 1.8934 BFGS: 55 16:17:36 -184.886608 1.8465 BFGS: 56 16:17:36 -185.158622 1.7988 BFGS: 57 16:17:36 -185.423372 1.7500 BFGS: 58 16:17:36 -185.680746 1.6999 BFGS: 59 16:17:36 -185.930508 1.6486 BFGS: 60 16:17:36 -186.172491 1.5962 BFGS: 61 16:17:36 -186.406521 1.5425 BFGS: 62 16:17:36 -186.632422 1.4877 BFGS: 63 16:17:36 -186.850015 1.4317 BFGS: 64 16:17:36 -187.059115 1.3744 BFGS: 65 16:17:36 -187.259539 1.3159 BFGS: 66 16:17:36 -187.451095 1.2562 BFGS: 67 16:17:36 -187.633593 1.1951 BFGS: 68 16:17:36 -187.806838 1.1327 BFGS: 69 16:17:37 -187.970629 1.0690 BFGS: 70 16:17:37 -188.124767 1.0039 BFGS: 71 16:17:37 -188.269045 0.9374 BFGS: 72 16:17:37 -188.403256 0.8695 BFGS: 73 16:17:37 -188.527189 0.8002 BFGS: 74 16:17:37 -188.640665 0.7300 BFGS: 75 16:17:37 -188.743510 0.6579 BFGS: 76 16:17:37 -188.835426 0.5842 BFGS: 77 16:17:37 -188.916187 0.5090 BFGS: 78 16:17:37 -188.985566 0.4322 BFGS: 79 16:17:37 -189.043335 0.3538 BFGS: 80 16:17:37 -189.089262 0.2739 BFGS: 81 16:17:37 -189.123115 0.1924 BFGS: 82 16:17:37 -189.144665 0.1094 BFGS: 83 16:17:37 -189.153690 0.0248 BFGS: 84 16:17:37 -189.153980 0.0065 BFGS: 85 16:17:37 -189.153984 0.0066 BFGS: 86 16:17:37 -189.154091 0.0096 BFGS: 87 16:17:37 -189.154097 0.0094 BFGS: 88 16:17:37 -189.154140 0.0085 BFGS: 89 16:17:37 -189.154225 0.0137 BFGS: 90 16:17:37 -189.154602 0.0320 BFGS: 91 16:17:37 -189.155192 0.0536 BFGS: 92 16:17:37 -189.156847 0.0718 BFGS: 93 16:17:37 -189.160105 0.0871 BFGS: 94 16:17:38 -189.165174 0.1010 BFGS: 95 16:17:38 -189.172097 0.1136 BFGS: 96 16:17:38 -189.180929 0.1373 BFGS: 97 16:17:38 -189.191694 0.1633 BFGS: 98 16:17:38 -189.204421 0.1896 BFGS: 99 16:17:38 -189.219155 0.2170 BFGS: 100 16:17:38 -189.235916 0.2440 BFGS: 101 16:17:38 -189.254659 0.2711 BFGS: 102 16:17:38 -189.275430 0.2995 BFGS: 103 16:17:38 -189.298205 0.3271 BFGS: 104 16:17:38 -189.323015 0.3542 BFGS: 105 16:17:38 -189.349886 0.3817 BFGS: 106 16:17:38 -189.378782 0.4094 BFGS: 107 16:17:38 -189.409685 0.4365 BFGS: 108 16:17:38 -189.442660 0.4640 BFGS: 109 16:17:38 -189.477674 0.4920 BFGS: 110 16:17:38 -189.514674 0.5195 BFGS: 111 16:17:38 -189.553724 0.5472 BFGS: 112 16:17:38 -189.594792 0.5750 BFGS: 113 16:17:38 -189.637866 0.6029 BFGS: 114 16:17:38 -189.682957 0.6309 BFGS: 115 16:17:38 -189.730058 0.6591 BFGS: 116 16:17:38 -189.779169 0.6873 BFGS: 117 16:17:38 -189.830289 0.7157 BFGS: 118 16:17:39 -189.883416 0.7444 BFGS: 119 16:17:39 -189.938529 0.7729 BFGS: 120 16:17:39 -189.995687 0.8018 BFGS: 121 16:17:39 -190.054848 0.8307 BFGS: 122 16:17:39 -190.116040 0.8598 BFGS: 123 16:17:39 -190.179263 0.8893 BFGS: 124 16:17:39 -190.244549 0.9186 BFGS: 125 16:17:39 -190.311854 0.9481 BFGS: 126 16:17:39 -190.381207 0.9777 BFGS: 127 16:17:39 -190.452623 1.0076 BFGS: 128 16:17:39 -190.526119 1.0376 BFGS: 129 16:17:39 -190.601716 1.0678 BFGS: 130 16:17:39 -190.679464 1.0986 BFGS: 131 16:17:39 -190.759240 1.1295 BFGS: 132 16:17:39 -190.841150 1.1603 BFGS: 133 16:17:39 -190.925427 1.1916 BFGS: 134 16:17:39 -191.012039 1.2231 BFGS: 135 16:17:39 -191.100975 1.2549 BFGS: 136 16:17:39 -191.192310 1.2869 BFGS: 137 16:17:39 -191.286171 1.3192 BFGS: 138 16:17:39 -191.382664 1.3520 BFGS: 139 16:17:39 -191.481958 1.3852 BFGS: 140 16:17:39 -191.584276 1.4188 BFGS: 141 16:17:39 -191.689910 1.4530 BFGS: 142 16:17:40 -191.799262 1.4879 BFGS: 143 16:17:40 -191.912892 1.5234 BFGS: 144 16:17:40 -192.031592 1.5598 BFGS: 145 16:17:40 -192.156512 1.5970 BFGS: 146 16:17:40 -192.289345 1.6350 BFGS: 147 16:17:40 -192.432830 1.6751 BFGS: 148 16:17:40 -192.590209 1.7155 BFGS: 149 16:17:40 -192.766173 1.7517 BFGS: 150 16:17:40 -192.966083 1.7846 BFGS: 151 16:17:40 -193.197174 2.0862 BFGS: 152 16:17:40 -193.476978 2.5665 BFGS: 153 16:17:40 -193.835911 3.1672 BFGS: 154 16:17:40 -194.316428 3.9005 BFGS: 155 16:17:40 -194.848170 4.6055 BFGS: 156 16:17:40 -195.421315 5.2385 BFGS: 157 16:17:40 -196.027312 5.7816 BFGS: 158 16:17:40 -196.657378 6.2193 BFGS: 159 16:17:40 -197.302959 6.5588 BFGS: 160 16:17:40 -197.957056 6.8108 BFGS: 161 16:17:40 -198.612981 6.9817 BFGS: 162 16:17:40 -199.264313 7.0809 BFGS: 163 16:17:40 -199.904130 7.1132 BFGS: 164 16:17:40 -200.535632 7.0737 BFGS: 165 16:17:40 -201.155760 6.9547 BFGS: 166 16:17:41 -201.763428 6.7548 BFGS: 167 16:17:41 -202.358294 6.4765 BFGS: 168 16:17:41 -202.941123 6.1261 BFGS: 169 16:17:41 -203.455636 5.7597 BFGS: 170 16:17:41 -203.838225 5.4640 BFGS: 171 16:17:41 -204.138564 5.2299 BFGS: 172 16:17:41 -204.386676 5.0436 BFGS: 173 16:17:41 -204.601130 4.8928 BFGS: 174 16:17:41 -204.794340 4.7666 BFGS: 175 16:17:41 -204.977796 4.6684 BFGS: 176 16:17:41 -205.182191 4.5516 BFGS: 177 16:17:41 -205.519735 4.2094 BFGS: 178 16:17:41 -205.871440 3.8271 BFGS: 179 16:17:41 -206.210039 3.4508 BFGS: 180 16:17:41 -206.532878 3.0938 BFGS: 181 16:17:41 -206.844526 2.7522 BFGS: 182 16:17:41 -207.144273 2.4306 BFGS: 183 16:17:41 -207.433713 2.1905 BFGS: 184 16:17:41 -207.713324 2.2277 BFGS: 185 16:17:41 -207.983378 2.2648 BFGS: 186 16:17:41 -208.245515 2.3008 BFGS: 187 16:17:41 -208.501312 2.3354 BFGS: 188 16:17:41 -208.751600 2.3708 BFGS: 189 16:17:41 -208.997894 2.4053 BFGS: 190 16:17:42 -209.240937 2.4401 BFGS: 191 16:17:42 -209.482146 2.4753 BFGS: 192 16:17:42 -209.722507 2.5106 BFGS: 193 16:17:42 -209.962555 2.5456 BFGS: 194 16:17:42 -210.202949 2.5815 BFGS: 195 16:17:42 -210.444634 2.6178 BFGS: 196 16:17:42 -210.687726 2.6544 BFGS: 197 16:17:42 -210.932013 2.6912 BFGS: 198 16:17:42 -211.173049 2.7274 BFGS: 199 16:17:42 -211.413740 2.7631 BFGS: 200 16:17:42 -211.655924 2.7993 BFGS: 201 16:17:42 -211.899697 2.8368 BFGS: 202 16:17:42 -212.144227 2.8768 BFGS: 203 16:17:42 -212.391760 2.9153 BFGS: 204 16:17:42 -212.641275 2.9547 BFGS: 205 16:17:42 -212.893570 2.9958 BFGS: 206 16:17:42 -213.149434 3.0418 BFGS: 207 16:17:42 -213.403483 3.0836 BFGS: 208 16:17:42 -213.671486 3.1282 BFGS: 209 16:17:42 -213.951539 3.1740 BFGS: 210 16:17:42 -214.246675 3.2224 BFGS: 211 16:17:42 -214.562129 3.2714 BFGS: 212 16:17:42 -214.905859 3.3233 BFGS: 213 16:17:43 -215.289736 3.5031 BFGS: 214 16:17:43 -215.730398 3.8151 BFGS: 215 16:17:43 -216.251024 4.1855 BFGS: 216 16:17:43 -216.884266 4.6166 BFGS: 217 16:17:43 -217.666062 5.0915 BFGS: 218 16:17:43 -218.506024 5.5210 BFGS: 219 16:17:43 -219.400404 5.8853 BFGS: 220 16:17:43 -220.354895 6.1781 BFGS: 221 16:17:43 -221.375753 6.3960 BFGS: 222 16:17:43 -222.446079 6.5348 BFGS: 223 16:17:43 -223.557397 6.5969 BFGS: 224 16:17:43 -224.706706 6.5891 BFGS: 225 16:17:43 -225.894199 6.5205 BFGS: 226 16:17:43 -227.123622 6.4050 BFGS: 227 16:17:43 -228.402958 6.2582 BFGS: 228 16:17:43 -229.744050 6.1581 BFGS: 229 16:17:43 -231.161249 6.3878 BFGS: 230 16:17:43 -232.670589 6.6018 BFGS: 231 16:17:43 -234.287397 6.7845 BFGS: 232 16:17:43 -235.929633 6.9084 BFGS: 233 16:17:43 -237.577610 6.9592 BFGS: 234 16:17:43 -239.240563 6.9243 BFGS: 235 16:17:43 -240.853868 6.9319 BFGS: 236 16:17:43 -242.342660 7.4995 BFGS: 237 16:17:44 -243.967345 8.0702 BFGS: 238 16:17:44 -245.834669 8.5690 BFGS: 239 16:17:44 -247.586596 8.8806 BFGS: 240 16:17:44 -249.221566 9.0426 BFGS: 241 16:17:44 -250.791071 9.0835 BFGS: 242 16:17:44 -252.332901 9.0197 BFGS: 243 16:17:44 -253.873925 8.8607 BFGS: 244 16:17:44 -255.440138 8.6136 BFGS: 245 16:17:44 -257.052891 8.2845 BFGS: 246 16:17:44 -258.731339 7.8760 BFGS: 247 16:17:44 -260.391860 7.4236 BFGS: 248 16:17:44 -262.024061 6.9562 BFGS: 249 16:17:44 -263.653775 6.4671 BFGS: 250 16:17:44 -265.278352 6.4894 BFGS: 251 16:17:44 -266.857318 6.4672 BFGS: 252 16:17:44 -268.400719 6.4060 BFGS: 253 16:17:44 -269.915281 6.3132 BFGS: 254 16:17:44 -271.404240 6.2274 BFGS: 255 16:17:44 -272.867140 6.6454 BFGS: 256 16:17:44 -274.307653 7.0585 BFGS: 257 16:17:44 -275.729644 7.4574 BFGS: 258 16:17:44 -277.141412 7.8125 BFGS: 259 16:17:44 -278.557830 8.0938 BFGS: 260 16:17:45 -279.951017 8.3112 BFGS: 261 16:17:45 -281.288535 8.4615 BFGS: 262 16:17:45 -282.565148 8.5888 BFGS: 263 16:17:45 -283.782026 8.6930 BFGS: 264 16:17:45 -284.944331 8.7821 BFGS: 265 16:17:45 -286.057080 8.8579 BFGS: 266 16:17:45 -287.127759 8.9170 BFGS: 267 16:17:45 -288.163205 8.9558 BFGS: 268 16:17:45 -289.173260 8.9668 BFGS: 269 16:17:45 -290.168211 8.9404 BFGS: 270 16:17:45 -291.159655 8.8663 BFGS: 271 16:17:45 -292.158725 8.7357 BFGS: 272 16:17:45 -293.173244 8.5467 BFGS: 273 16:17:45 -294.196964 8.3243 BFGS: 274 16:17:45 -295.201407 8.1287 BFGS: 275 16:17:45 -296.161668 7.9903 BFGS: 276 16:17:45 -297.068507 7.9030 BFGS: 277 16:17:45 -297.925106 7.8441 BFGS: 278 16:17:45 -298.740056 7.7972 BFGS: 279 16:17:45 -299.521389 7.7490 BFGS: 280 16:17:45 -300.274239 7.6947 BFGS: 281 16:17:45 -301.002721 7.6335 BFGS: 282 16:17:45 -301.708919 7.5669 BFGS: 283 16:17:46 -302.394083 7.4983 BFGS: 284 16:17:46 -303.059405 7.4308 BFGS: 285 16:17:46 -303.705999 7.3739 BFGS: 286 16:17:46 -304.334997 7.3146 BFGS: 287 16:17:46 -304.948958 7.2629 BFGS: 288 16:17:46 -305.549712 7.2168 BFGS: 289 16:17:46 -306.139766 7.1767 BFGS: 290 16:17:46 -306.721739 7.1402 BFGS: 291 16:17:46 -307.298680 7.1063 BFGS: 292 16:17:46 -307.874117 7.0725 BFGS: 293 16:17:46 -308.451154 7.0378 BFGS: 294 16:17:46 -309.033014 7.0003 BFGS: 295 16:17:46 -309.623088 6.9573 BFGS: 296 16:17:46 -310.225896 6.9072 BFGS: 297 16:17:46 -310.846620 6.8496 BFGS: 298 16:17:46 -311.485180 6.7925 BFGS: 299 16:17:46 -312.130092 6.7559 BFGS: 300 16:17:46 -312.769480 6.7426 BFGS: 301 16:17:46 -313.391843 6.7515 BFGS: 302 16:17:46 -313.991393 6.7772 BFGS: 303 16:17:46 -314.571365 6.8095 BFGS: 304 16:17:46 -315.134168 6.8431 BFGS: 305 16:17:46 -315.685008 6.8742 BFGS: 306 16:17:47 -316.231934 6.8979 BFGS: 307 16:17:47 -316.780710 6.9120 BFGS: 308 16:17:47 -317.337190 6.9157 BFGS: 309 16:17:47 -317.905738 6.9107 BFGS: 310 16:17:47 -318.480291 6.9046 BFGS: 311 16:17:47 -319.060412 6.8993 BFGS: 312 16:17:47 -319.648321 6.8940 BFGS: 313 16:17:47 -320.245434 6.8879 BFGS: 314 16:17:47 -320.854575 6.8806 BFGS: 315 16:17:47 -321.474878 6.8729 BFGS: 316 16:17:47 -322.116892 6.8615 BFGS: 317 16:17:47 -322.763373 6.8522 BFGS: 318 16:17:47 -323.452218 6.8340 BFGS: 319 16:17:47 -324.112562 6.8258 BFGS: 320 16:17:47 -324.793727 6.8151 BFGS: 321 16:17:47 -325.516244 6.7964 BFGS: 322 16:17:47 -326.305076 6.7650 BFGS: 323 16:17:47 -327.065037 6.7387 BFGS: 324 16:17:47 -327.860647 6.7063 BFGS: 325 16:17:47 -328.650931 6.9309 BFGS: 326 16:17:47 -329.423262 7.5537 BFGS: 327 16:17:47 -330.169740 8.1513 BFGS: 328 16:17:47 -330.886597 8.7112 BFGS: 329 16:17:48 -331.570704 9.2247 BFGS: 330 16:17:48 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640 16:18:03 -571.406193 4.1310 BFGS: 641 16:18:03 -571.640144 4.0443 BFGS: 642 16:18:03 -571.853012 3.9538 BFGS: 643 16:18:03 -572.049700 3.8594 BFGS: 644 16:18:03 -572.236286 3.7621 BFGS: 645 16:18:03 -572.422888 3.6618 BFGS: 646 16:18:03 -572.586935 3.5886 BFGS: 647 16:18:03 -572.735601 3.5734 BFGS: 648 16:18:03 -572.886571 3.7718 BFGS: 649 16:18:03 -573.041816 3.9000 BFGS: 650 16:18:03 -573.196845 3.9668 BFGS: 651 16:18:03 -573.330611 3.9755 BFGS: 652 16:18:03 -573.431825 3.9750 BFGS: 653 16:18:03 -573.518190 4.1356 BFGS: 654 16:18:03 -573.603645 4.3023 BFGS: 655 16:18:03 -573.700496 4.4650 BFGS: 656 16:18:04 -573.801214 4.5626 BFGS: 657 16:18:04 -573.878443 4.5195 BFGS: 658 16:18:04 -573.943294 4.3827 BFGS: 659 16:18:04 -573.991593 4.2368 BFGS: 660 16:18:04 -574.043104 4.0859 BFGS: 661 16:18:04 -574.098068 3.9494 BFGS: 662 16:18:04 -574.161718 3.8330 BFGS: 663 16:18:04 -574.226595 3.7462 BFGS: 664 16:18:04 -574.273932 3.7218 BFGS: 665 16:18:04 -574.306225 3.7133 BFGS: 666 16:18:04 -574.334655 3.7088 BFGS: 667 16:18:04 -574.364816 3.6707 BFGS: 668 16:18:04 -574.396661 3.6131 BFGS: 669 16:18:04 -574.425429 3.5382 BFGS: 670 16:18:04 -574.448852 3.5206 BFGS: 671 16:18:04 -574.472045 3.4710 BFGS: 672 16:18:04 -574.496211 3.3886 BFGS: 673 16:18:04 -574.524999 3.3517 BFGS: 674 16:18:04 -574.554500 3.3207 BFGS: 675 16:18:05 -574.579075 3.3005 BFGS: 676 16:18:05 -574.597488 3.3205 BFGS: 677 16:18:05 -574.613468 3.3957 BFGS: 678 16:18:05 -574.628236 3.4438 BFGS: 679 16:18:05 -574.642242 3.4514 BFGS: 680 16:18:05 -574.655030 3.4299 BFGS: 681 16:18:05 -574.666995 3.3949 BFGS: 682 16:18:05 -574.679182 3.3743 BFGS: 683 16:18:05 -574.691235 3.3165 BFGS: 684 16:18:05 -574.701016 3.2841 BFGS: 685 16:18:05 -574.708496 3.2523 BFGS: 686 16:18:05 -574.715031 3.1962 BFGS: 687 16:18:05 -574.722136 3.0987 BFGS: 688 16:18:05 -574.730439 3.0195 BFGS: 689 16:18:05 -574.740707 3.0552 BFGS: 690 16:18:05 -574.756163 3.0700 BFGS: 691 16:18:05 -574.778490 3.0398 BFGS: 692 16:18:05 -574.810470 2.9344 BFGS: 693 16:18:05 -574.846158 2.7539 BFGS: 694 16:18:06 -574.876145 2.7781 BFGS: 695 16:18:06 -574.898691 2.9397 BFGS: 696 16:18:06 -574.910834 2.9910 BFGS: 697 16:18:06 -574.918034 2.9654 BFGS: 698 16:18:06 -574.922207 2.9055 BFGS: 699 16:18:06 -574.925119 2.8432 BFGS: 700 16:18:06 -574.927509 2.7940 BFGS: 701 16:18:06 -574.929800 2.7594 BFGS: 702 16:18:06 -574.932154 2.7390 BFGS: 703 16:18:06 -574.934899 2.7266 BFGS: 704 16:18:06 -574.938232 2.7175 BFGS: 705 16:18:06 -574.941803 2.7090 BFGS: 706 16:18:06 -574.944847 2.7023 BFGS: 707 16:18:06 -574.947094 2.6997 BFGS: 708 16:18:06 -574.948922 2.7017 BFGS: 709 16:18:06 -574.950800 2.7072 BFGS: 710 16:18:06 -574.953164 2.7155 BFGS: 711 16:18:06 -574.956362 2.7229 BFGS: 712 16:18:06 -574.960931 2.7275 BFGS: 713 16:18:07 -574.966753 2.7225 BFGS: 714 16:18:07 -574.973228 2.7053 BFGS: 715 16:18:07 -574.979658 2.6749 BFGS: 716 16:18:07 -574.986802 2.6288 BFGS: 717 16:18:07 -574.996304 2.5504 BFGS: 718 16:18:07 -575.009500 2.4182 BFGS: 719 16:18:07 -575.024697 2.2403 BFGS: 720 16:18:07 -575.038051 2.1221 BFGS: 721 16:18:07 -575.048469 2.0774 BFGS: 722 16:18:07 -575.058332 2.0344 BFGS: 723 16:18:07 -575.069438 1.9876 BFGS: 724 16:18:07 -575.080056 1.9440 BFGS: 725 16:18:07 -575.088131 1.9128 BFGS: 726 16:18:07 -575.093687 1.8928 BFGS: 727 16:18:07 -575.098252 1.8749 BFGS: 728 16:18:07 -575.102894 1.8526 BFGS: 729 16:18:07 -575.107755 1.8238 BFGS: 730 16:18:07 -575.112658 1.7905 BFGS: 731 16:18:07 -575.117544 1.7540 BFGS: 732 16:18:08 -575.122348 1.7174 BFGS: 733 16:18:08 -575.127058 1.6805 BFGS: 734 16:18:08 -575.132056 1.6373 BFGS: 735 16:18:08 -575.137120 1.5866 BFGS: 736 16:18:08 -575.141558 1.5345 BFGS: 737 16:18:08 -575.144545 1.4958 BFGS: 738 16:18:08 -575.146503 1.4729 BFGS: 739 16:18:08 -575.148198 1.4584 BFGS: 740 16:18:08 -575.149896 1.4486 BFGS: 741 16:18:08 -575.151282 1.4446 BFGS: 742 16:18:08 -575.152166 1.4449 BFGS: 743 16:18:08 -575.152723 1.4465 BFGS: 744 16:18:08 -575.153176 1.4474 BFGS: 745 16:18:08 -575.153622 1.4469 BFGS: 746 16:18:08 -575.154151 1.4446 BFGS: 747 16:18:08 -575.154896 1.4398 BFGS: 748 16:18:08 -575.156002 1.4320 BFGS: 749 16:18:08 -575.157408 1.4222 BFGS: 750 16:18:08 -575.158750 1.4141 BFGS: 751 16:18:09 -575.159780 1.4101 BFGS: 752 16:18:09 -575.160592 1.4084 BFGS: 753 16:18:09 -575.161365 1.4067 BFGS: 754 16:18:09 -575.162209 1.4020 BFGS: 755 16:18:09 -575.162976 1.3942 BFGS: 756 16:18:09 -575.163876 1.3822 BFGS: 757 16:18:09 -575.165037 1.3661 BFGS: 758 16:18:09 -575.166633 1.3455 BFGS: 759 16:18:09 -575.168427 1.3333 BFGS: 760 16:18:09 -575.170000 1.3188 BFGS: 761 16:18:09 -575.171103 1.3159 BFGS: 762 16:18:09 -575.171871 1.3216 BFGS: 763 16:18:09 -575.172355 1.3273 BFGS: 764 16:18:09 -575.172672 1.3305 BFGS: 765 16:18:09 -575.172909 1.3317 BFGS: 766 16:18:09 -575.173148 1.3326 BFGS: 767 16:18:09 -575.173388 1.3339 BFGS: 768 16:18:09 -575.173586 1.3354 BFGS: 769 16:18:09 -575.173737 1.3361 BFGS: 770 16:18:09 -575.173886 1.3352 BFGS: 771 16:18:10 -575.174094 1.3314 BFGS: 772 16:18:10 -575.174421 1.3224 BFGS: 773 16:18:10 -575.174888 1.3058 BFGS: 774 16:18:10 -575.175440 1.2835 BFGS: 775 16:18:10 -575.175934 1.2618 BFGS: 776 16:18:10 -575.176276 1.2485 BFGS: 777 16:18:10 -575.176494 1.2418 BFGS: 778 16:18:10 -575.176593 1.2402 BFGS: 779 16:18:10 -575.176639 1.2396 BFGS: 780 16:18:10 -575.176661 1.2389 BFGS: 781 16:18:10 -575.176678 1.2380 BFGS: 782 16:18:10 -575.176691 1.2375 BFGS: 783 16:18:10 -575.176701 1.2375 BFGS: 784 16:18:10 -575.176710 1.2383 BFGS: 785 16:18:10 -575.176716 1.2396 BFGS: 786 16:18:10 -575.176721 1.2408 BFGS: 787 16:18:10 -575.176725 1.2416 BFGS: 788 16:18:10 -575.176728 1.2420 BFGS: 789 16:18:10 -575.176730 1.2419 BFGS: 790 16:18:11 -575.176731 1.2417 BFGS: 791 16:18:11 -575.176731 1.2415 BFGS: 792 16:18:11 -575.176732 1.2414 BFGS: 793 16:18:11 -575.176732 1.2413 BFGS: 794 16:18:11 -575.176732 1.2413 BFGS: 795 16:18:11 -575.176733 1.2412 BFGS: 796 16:18:11 -575.176733 1.2412 BFGS: 797 16:18:11 -575.176733 1.2411 BFGS: 798 16:18:11 -575.176733 1.2409 BFGS: 799 16:18:11 -575.176733 1.2408 BFGS: 800 16:18:11 -575.176733 1.2406 BFGS: 801 16:18:11 -575.176733 1.2405 BFGS: 802 16:18:11 -575.176733 1.2405 BFGS: 803 16:18:11 -575.176733 1.2405 BFGS: 804 16:18:11 -575.176733 1.2405 BFGS: 805 16:18:11 -575.176733 1.2405 BFGS: 806 16:18:11 -575.176733 1.2405 BFGS: 807 16:18:11 -575.176733 1.2405 BFGS: 808 16:18:11 -575.176733 1.2405 BFGS: 809 16:18:12 -575.176733 1.2405 BFGS: 810 16:18:12 -575.176733 1.2405 BFGS: 811 16:18:12 -575.176733 1.2405 BFGS: 812 16:18:12 -575.176733 1.2405 BFGS: 813 16:18:12 -575.176733 1.2405 BFGS: 814 16:18:12 -575.176733 1.2405 BFGS: 815 16:18:12 -575.176733 1.2405 BFGS: 816 16:18:12 -575.176733 1.2405 BFGS: 817 16:18:12 -575.176733 1.2406 BFGS: 818 16:18:12 -575.176733 1.2406 BFGS: 819 16:18:12 -575.176733 1.2406 BFGS: 820 16:18:12 -575.176734 1.2407 BFGS: 821 16:18:12 -575.176734 1.2409 BFGS: 822 16:18:12 -575.176736 1.2412 BFGS: 823 16:18:12 -575.176741 1.2416 BFGS: 824 16:18:12 -575.176755 1.2424 BFGS: 825 16:18:12 -575.176789 1.2436 BFGS: 826 16:18:12 -575.176879 1.2455 BFGS: 827 16:18:12 -575.177114 1.2489 BFGS: 828 16:18:13 -575.177724 1.2546 BFGS: 829 16:18:13 -575.179314 1.2650 BFGS: 830 16:18:13 -575.183473 1.2847 BFGS: 831 16:18:13 -575.194445 1.3247 BFGS: 832 16:18:13 -575.223007 1.4080 BFGS: 833 16:18:13 -575.257609 1.4820 BFGS: 834 16:18:13 -575.298070 1.5463 BFGS: 835 16:18:13 -575.342301 1.5982 BFGS: 836 16:18:13 -575.390118 1.6345 BFGS: 837 16:18:13 -575.440793 1.7585 BFGS: 838 16:18:13 -575.494875 1.8712 BFGS: 839 16:18:13 -575.552267 1.9643 BFGS: 840 16:18:13 -575.615009 2.0299 BFGS: 841 16:18:13 -575.682155 2.0460 BFGS: 842 16:18:13 -575.764157 1.9183 BFGS: 843 16:18:13 -575.877501 1.4310 BFGS: 844 16:18:13 -575.965822 0.6792 BFGS: 845 16:18:13 -576.004740 0.3123 BFGS: 846 16:18:13 -576.009903 0.1562 BFGS: 847 16:18:14 -576.010878 0.1675 BFGS: 848 16:18:14 -576.011244 0.1757 BFGS: 849 16:18:14 -576.011490 0.1844 BFGS: 850 16:18:14 -576.011596 0.1897 BFGS: 851 16:18:14 -576.011677 0.2001 BFGS: 852 16:18:14 -576.011709 0.2042 BFGS: 853 16:18:14 -576.011817 0.2165 BFGS: 854 16:18:14 -576.011965 0.2264 BFGS: 855 16:18:14 -576.012401 0.2424 BFGS: 856 16:18:14 -576.013359 0.2575 BFGS: 857 16:18:14 -576.015551 0.2616 BFGS: 858 16:18:14 -576.019422 0.2257 BFGS: 859 16:18:14 -576.023866 0.1336 BFGS: 860 16:18:14 -576.026265 0.0411 BFGS: 861 16:18:14 -576.026781 0.0110 BFGS: 862 16:18:14 -576.026809 0.0022 BFGS: 863 16:18:14 -576.026810 0.0009 BFGS: 864 16:18:14 -576.026810 0.0003 BFGS: 865 16:18:14 -576.026810 0.0001 BFGS: 866 16:18:15 -576.026810 0.0000 BFGS: 867 16:18:15 -576.026810 0.0000 BFGS: 868 16:18:15 -576.026810 0.0000 BFGS: 869 16:18:15 -576.026810 0.0000 BFGS: 870 16:18:15 -576.026810 0.0000 BFGS: 871 16:18:15 -576.026810 0.0000 BFGS: 872 16:18:15 -576.026810 0.0000 BFGS: 873 16:18:15 -576.026810 0.0000 BFGS: 874 16:18:15 -576.026810 0.0000 Minimization converged after 874 steps. Maximum force component: 1.5399208374732856e-08 eV/Angstrom Maximum stress component: 5.2380382331598935e-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', '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', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 3.69661894e-01] [0.00000000e+00 0.00000000e+00 7.07782410e-01] [0.00000000e+00 0.00000000e+00 7.97051433e-01] [0.00000000e+00 0.00000000e+00 8.91378997e-01] [0.00000000e+00 0.00000000e+00 5.46613846e-01] [0.00000000e+00 0.00000000e+00 9.79840167e-01] [0.00000000e+00 0.00000000e+00 4.56931916e-01] [0.00000000e+00 0.00000000e+00 2.80876051e-01] [0.00000000e+00 0.00000000e+00 1.58358230e-01] [0.00000000e+00 0.00000000e+00 6.72620023e-02] [3.33333333e-01 6.66666667e-01 3.47802145e-01] [3.33333333e-01 6.66666667e-01 8.15875701e-02] [3.33333333e-01 6.66666667e-01 1.69190472e-01] [3.33333333e-01 6.66666667e-01 2.58528712e-01] [3.33333333e-01 6.66666667e-01 4.43790939e-01] [3.33333333e-01 6.66666667e-01 5.34255415e-01] [3.33333333e-01 6.66666667e-01 9.90493784e-01] [3.33333333e-01 6.66666667e-01 7.20053752e-01] [3.33333333e-01 6.66666667e-01 6.28224135e-01] [6.66666667e-01 3.33333333e-01 1.46136957e-01] [6.66666667e-01 3.33333333e-01 2.69061927e-01] [6.66666667e-01 3.33333333e-01 9.08069020e-01] [6.66666667e-01 3.33333333e-01 5.56628240e-01] [6.66666667e-01 3.33333333e-01 3.59961856e-01] [6.66666667e-01 3.33333333e-01 7.31921283e-01] [6.66666667e-01 3.33333333e-01 4.67709483e-01] [6.66666667e-01 3.33333333e-01 6.44240412e-01] [6.66666667e-01 3.33333333e-01 2.33302141e-03] [1.64801488e-29 3.42342225e-29 4.13064804e-01] [0.00000000e+00 0.00000000e+00 3.26639182e-01] [0.00000000e+00 0.00000000e+00 9.36164386e-01] [0.00000000e+00 0.00000000e+00 2.36047326e-01] [0.00000000e+00 0.00000000e+00 1.12882999e-01] [0.00000000e+00 0.00000000e+00 5.01657485e-01] [0.00000000e+00 0.00000000e+00 2.27789346e-02] [0.00000000e+00 0.00000000e+00 6.59593926e-01] [0.00000000e+00 0.00000000e+00 7.52257379e-01] [0.00000000e+00 0.00000000e+00 8.42972162e-01] [3.33333333e-01 6.66666667e-01 6.74449613e-01] [3.33333333e-01 6.66666667e-01 1.26225905e-01] [3.33333333e-01 6.66666667e-01 3.73932350e-02] [3.33333333e-01 6.66666667e-01 2.13832409e-01] [3.33333333e-01 6.66666667e-01 5.79185162e-01] [3.33333333e-01 6.66666667e-01 9.23204805e-01] [3.33333333e-01 6.66666667e-01 3.01746028e-01] [3.33333333e-01 6.66666667e-01 4.87596795e-01] [3.33333333e-01 6.66666667e-01 3.92685163e-01] [6.66666667e-01 3.33333333e-01 5.13468997e-01] [6.66666667e-01 3.33333333e-01 8.63805154e-01] [6.66666667e-01 3.33333333e-01 9.57310602e-01] [6.66666667e-01 3.33333333e-01 6.88759256e-01] [6.66666667e-01 3.33333333e-01 6.00872810e-01] [6.66666667e-01 3.33333333e-01 4.23569288e-01] [6.66666667e-01 3.33333333e-01 3.14491529e-01] [6.66666667e-01 3.33333333e-01 1.91199361e-01] [6.66666667e-01 3.33333333e-01 9.74690518e-02]] cellpar = Cell([[3.4058012617683815, 3.6084494152014534e-17, -1.2492357986857667e-16], [-1.7029006308841907, 2.94951041293252, -2.5611214902669717e-14], [-3.140941377193996e-15, -6.758131602488587e-13, 47.96716813978029]]) forces = [[-1.34148558e-25 -2.88831230e-23 2.05002941e-09] [ 6.05243078e-25 1.30225683e-22 -9.24302399e-09] [ 6.76299975e-26 1.45512537e-23 -1.03280390e-09] [ 2.86756491e-26 6.16992764e-24 -4.37922748e-10] [ 3.64644822e-25 7.85074613e-23 -5.57220737e-09] [-7.91636994e-25 -1.70318353e-22 1.20886801e-08] [-3.88602817e-25 -8.36127982e-23 5.93458279e-09] [-4.42239464e-25 -9.51317187e-23 6.75216787e-09] [ 6.09688957e-25 1.31225632e-22 -9.31398322e-09] [ 8.46753561e-25 1.82214474e-22 -1.29330236e-08] [ 7.68898856e-26 1.65438288e-23 -1.17423079e-09] [ 4.08437124e-25 8.78803998e-23 -6.23748420e-09] [-1.20212384e-25 -2.59024065e-23 1.83846015e-09] [ 8.60441577e-25 1.85097664e-22 -1.31376848e-08] [ 2.19999257e-25 4.73356155e-23 -3.35973840e-09] [-2.62102571e-25 -5.63946745e-23 4.00272293e-09] [ 1.67681773e-25 3.59921253e-23 -2.55464006e-09] [-7.13602174e-25 -1.53540510e-22 1.08978396e-08] [-5.31736418e-26 -1.14533618e-23 8.12921355e-10] [-5.59364917e-25 -1.20366800e-22 8.54326685e-09] [-2.43477503e-25 -5.23911101e-23 3.71856207e-09] [ 1.52212098e-25 3.27565439e-23 -2.32495836e-09] [ 1.09866588e-25 2.36382189e-23 -1.67776908e-09] [ 5.10161703e-25 1.09767726e-22 -7.79098023e-09] [-2.93552471e-25 -6.31615172e-23 4.48301290e-09] [ 6.84921645e-25 1.47374182e-22 -1.04601706e-08] [-7.81739935e-26 -1.68201209e-23 1.19384116e-09] [ 9.82029575e-26 2.11110074e-23 -1.49840231e-09] [ 2.67237822e-26 5.74995886e-24 -4.08114639e-10] [ 3.87490064e-26 8.34663643e-24 -5.92415413e-10] [ 1.00837093e-24 2.16960644e-22 -1.53992084e-08] [ 3.91533844e-25 8.42419043e-23 -5.97923483e-09] [-6.86583534e-25 -1.47725567e-22 1.04851126e-08] [-4.90989274e-26 -1.05642536e-23 7.49818676e-10] [-6.57047481e-25 -1.41372054e-22 1.00341596e-08] [-5.00399928e-27 -1.08905554e-24 7.72943357e-11] [-2.30799926e-25 -4.96626112e-23 3.52490062e-09] [-1.22333278e-27 -2.63215480e-25 1.86822363e-11] [ 2.48856281e-25 5.35445682e-23 -3.80043103e-09] [-3.28800591e-26 -7.06217753e-24 5.01255462e-10] [-1.74689687e-25 -3.75866898e-23 2.66778923e-09] [-9.80282253e-25 -2.10920864e-22 1.49705231e-08] [ 1.73785239e-26 3.73920865e-24 -2.65397688e-10] [-1.74912578e-25 -3.76594115e-23 2.67294375e-09] [ 4.01243040e-25 8.63325017e-23 -6.12761910e-09] [-1.48540974e-25 -3.19604644e-23 2.26845681e-09] [-1.25812593e-25 -2.70701665e-23 1.92135830e-09] [ 2.23063211e-26 4.79948637e-24 -3.40652984e-10] [-1.55817438e-25 -3.35260875e-23 2.37957999e-09] [-7.18320607e-26 -1.54555740e-23 1.09698976e-09] [ 5.68747486e-25 1.22373196e-22 -8.68567827e-09] [-3.34173059e-25 -7.19015493e-23 5.10335387e-09] [-4.84140818e-25 -1.04169005e-22 7.39359996e-09] [-3.93538777e-25 -8.46748324e-23 6.00996276e-09] [ 3.03247193e-25 6.52528793e-23 -4.63144967e-09] [-5.15574135e-26 -1.10932279e-23 7.87363667e-10]] stress = [ 5.23803823e-11 5.23803823e-11 3.04188802e-11 1.03933730e-24 -5.87925630e-26 -2.49247470e-26] energy per atom = -10.286193034098009 =============================================== ==== 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', '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', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.38392503] [0. 0. 0.70536261] [0. 0. 0.84819894] [0. 0. 0.91962413] [0. 0. 0.59821273] [0. 0. 0.99105213] [0. 0. 0.49106849] [0. 0. 0.27678571] [0. 0. 0.16963995] [0. 0. 0.06249306] [0.66666667 0.33333333 0.3124969 ] [0.66666667 0.33333333 0.81250034] [0.66666667 0.33333333 0.09820814] [0.66666667 0.33333333 0.63393111] [0.66666667 0.33333333 0.95536994] [0.66666667 0.33333333 0.74106221] [0.66666667 0.33333333 0.5267848 ] [0.66666667 0.33333333 0.41963753] [0.66666667 0.33333333 0.20535746] [0.33333333 0.66666667 0.34820899] [0.33333333 0.66666667 0.24107112] [0.33333333 0.66666667 0.13392602] [0.33333333 0.66666667 0.02679723] [0.33333333 0.66666667 0.4553542 ] [0.33333333 0.66666667 0.56249799] [0.33333333 0.66666667 0.88394368] [0.33333333 0.66666667 0.66964562] [0.33333333 0.66666667 0.77680608] [0. 0. 0.46429522] [0. 0. 0.35714793] [0. 0. 0.96429308] [0. 0. 0.25000341] [0. 0. 0.14285843] [0. 0. 0.57142913] [0. 0. 0.03571447] [0. 0. 0.67856554] [0. 0. 0.82142542] [0. 0. 0.89285692] [0.66666667 0.33333333 0.71428633] [0.66666667 0.33333333 0.50000521] [0.66666667 0.33333333 0.39286067] [0.66666667 0.33333333 0.28571147] [0.66666667 0.33333333 0.60714312] [0.66666667 0.33333333 0.17856988] [0.66666667 0.33333333 0.07143226] [0.66666667 0.33333333 0.78570737] [0.66666667 0.33333333 0.92857142] [0.33333333 0.66666667 0.42857316] [0.33333333 0.66666667 0.53571228] [0.33333333 0.66666667 0.32143143] [0.33333333 0.66666667 0.2142916 ] [0.33333333 0.66666667 0.64285527] [0.33333333 0.66666667 0.10714598] [0.33333333 0.66666667 0.74999989] [0.33333333 0.66666667 0. ] [0.33333333 0.66666667 0.85714401]] spacegroup = 156 cell = [[3.7981, 0, 0], [-1.89905, 3.2892510861137, 0], [0, 0, 86.8819]] ========================================= Step Time Energy fmax BFGS: 0 16:18:19 -162.700847 3.2235 BFGS: 1 16:18:19 -163.142429 3.2141 BFGS: 2 16:18:19 -163.620510 3.2037 BFGS: 3 16:18:19 -164.097087 3.1929 BFGS: 4 16:18:19 -164.572088 3.1818 BFGS: 5 16:18:20 -165.045440 3.1704 BFGS: 6 16:18:20 -165.517072 3.1585 BFGS: 7 16:18:20 -165.986910 3.1462 BFGS: 8 16:18:20 -166.454883 3.1335 BFGS: 9 16:18:20 -166.920917 3.1203 BFGS: 10 16:18:20 -167.384938 3.1067 BFGS: 11 16:18:20 -167.846874 3.0926 BFGS: 12 16:18:20 -168.306648 3.0780 BFGS: 13 16:18:20 -168.764185 3.0629 BFGS: 14 16:18:20 -169.219407 3.0473 BFGS: 15 16:18:20 -169.672236 3.0311 BFGS: 16 16:18:20 -170.122592 3.0145 BFGS: 17 16:18:20 -170.570836 3.0011 BFGS: 18 16:18:20 -171.020720 3.0019 BFGS: 19 16:18:20 -171.467045 2.9837 BFGS: 20 16:18:20 -171.910589 2.9649 BFGS: 21 16:18:20 -172.351282 2.9466 BFGS: 22 16:18:20 -172.789037 2.9274 BFGS: 23 16:18:20 -173.223710 2.9069 BFGS: 24 16:18:20 -173.655233 2.8859 BFGS: 25 16:18:20 -174.083517 2.8641 BFGS: 26 16:18:20 -174.508473 2.8417 BFGS: 27 16:18:20 -174.930005 2.8187 BFGS: 28 16:18:20 -175.348017 2.7950 BFGS: 29 16:18:20 -175.762410 2.7706 BFGS: 30 16:18:20 -176.173083 2.7455 BFGS: 31 16:18:20 -176.579933 2.7198 BFGS: 32 16:18:21 -176.982854 2.6933 BFGS: 33 16:18:21 -177.381741 2.6661 BFGS: 34 16:18:21 -177.776484 2.6382 BFGS: 35 16:18:21 -178.166972 2.6095 BFGS: 36 16:18:21 -178.553094 2.5801 BFGS: 37 16:18:21 -178.934734 2.5499 BFGS: 38 16:18:21 -179.311775 2.5189 BFGS: 39 16:18:21 -179.684100 2.4871 BFGS: 40 16:18:21 -180.051588 2.4545 BFGS: 41 16:18:21 -180.414116 2.4211 BFGS: 42 16:18:21 -180.771559 2.3869 BFGS: 43 16:18:21 -181.123798 2.3519 BFGS: 44 16:18:21 -181.470706 2.3160 BFGS: 45 16:18:21 -181.812142 2.2791 BFGS: 46 16:18:21 -182.147972 2.2414 BFGS: 47 16:18:21 -182.478061 2.2027 BFGS: 48 16:18:21 -182.802269 2.1631 BFGS: 49 16:18:21 -183.120458 2.1226 BFGS: 50 16:18:21 -183.432483 2.0810 BFGS: 51 16:18:21 -183.738199 2.0386 BFGS: 52 16:18:21 -184.037459 1.9951 BFGS: 53 16:18:21 -184.330112 1.9506 BFGS: 54 16:18:21 -184.616006 1.9051 BFGS: 55 16:18:21 -184.894986 1.8585 BFGS: 56 16:18:21 -185.166893 1.8109 BFGS: 57 16:18:22 -185.431572 1.7622 BFGS: 58 16:18:22 -185.688914 1.7130 BFGS: 59 16:18:22 -185.938773 1.6624 BFGS: 60 16:18:22 -186.180900 1.6104 BFGS: 61 16:18:22 -186.415124 1.5572 BFGS: 62 16:18:22 -186.641273 1.5028 BFGS: 63 16:18:22 -186.859172 1.4473 BFGS: 64 16:18:22 -187.068641 1.3905 BFGS: 65 16:18:22 -187.269499 1.3325 BFGS: 66 16:18:22 -187.461560 1.2732 BFGS: 67 16:18:22 -187.644638 1.2127 BFGS: 68 16:18:22 -187.818542 1.1509 BFGS: 69 16:18:22 -187.983078 1.0878 BFGS: 70 16:18:22 -188.138051 1.0234 BFGS: 71 16:18:22 -188.283262 0.9576 BFGS: 72 16:18:22 -188.418510 0.8905 BFGS: 73 16:18:22 -188.543592 0.8219 BFGS: 74 16:18:22 -188.658319 0.7524 BFGS: 75 16:18:22 -188.762558 0.6812 BFGS: 76 16:18:22 -188.856010 0.6085 BFGS: 77 16:18:22 -188.938459 0.5343 BFGS: 78 16:18:22 -189.009692 0.4586 BFGS: 79 16:18:22 -189.069497 0.3814 BFGS: 80 16:18:22 -189.117662 0.3028 BFGS: 81 16:18:23 -189.153979 0.2227 BFGS: 82 16:18:23 -189.178253 0.1413 BFGS: 83 16:18:23 -189.190308 0.0585 BFGS: 84 16:18:23 -189.191731 0.0181 BFGS: 85 16:18:23 -189.191743 0.0187 BFGS: 86 16:18:23 -189.192404 0.0440 BFGS: 87 16:18:23 -189.193837 0.0882 BFGS: 88 16:18:23 -189.195988 0.1391 BFGS: 89 16:18:23 -189.201676 0.0988 BFGS: 90 16:18:23 -189.206363 0.0882 BFGS: 91 16:18:23 -189.211148 0.1103 BFGS: 92 16:18:23 -189.217216 0.1353 BFGS: 93 16:18:23 -189.225797 0.1546 BFGS: 94 16:18:23 -189.237248 0.1695 BFGS: 95 16:18:23 -189.251407 0.1817 BFGS: 96 16:18:23 -189.268036 0.1924 BFGS: 97 16:18:23 -189.286939 0.2024 BFGS: 98 16:18:23 -189.307987 0.2215 BFGS: 99 16:18:23 -189.331098 0.2527 BFGS: 100 16:18:23 -189.356201 0.2824 BFGS: 101 16:18:23 -189.383270 0.3114 BFGS: 102 16:18:23 -189.412286 0.3402 BFGS: 103 16:18:23 -189.443244 0.3690 BFGS: 104 16:18:23 -189.476133 0.3976 BFGS: 105 16:18:24 -189.510945 0.4262 BFGS: 106 16:18:24 -189.547676 0.4547 BFGS: 107 16:18:24 -189.586324 0.4832 BFGS: 108 16:18:24 -189.626884 0.5117 BFGS: 109 16:18:24 -189.669366 0.5407 BFGS: 110 16:18:24 -189.713734 0.5696 BFGS: 111 16:18:24 -189.760004 0.5979 BFGS: 112 16:18:24 -189.808205 0.6264 BFGS: 113 16:18:24 -189.858332 0.6550 BFGS: 114 16:18:24 -189.910391 0.6840 BFGS: 115 16:18:24 -189.964351 0.7126 BFGS: 116 16:18:24 -190.020249 0.7415 BFGS: 117 16:18:24 -190.078077 0.7704 BFGS: 118 16:18:24 -190.137831 0.7994 BFGS: 119 16:18:24 -190.199531 0.8289 BFGS: 120 16:18:24 -190.263194 0.8590 BFGS: 121 16:18:24 -190.328797 0.8884 BFGS: 122 16:18:24 -190.396409 0.9182 BFGS: 123 16:18:24 -190.465951 0.9477 BFGS: 124 16:18:24 -190.537498 0.9781 BFGS: 125 16:18:24 -190.610964 1.0080 BFGS: 126 16:18:24 -190.686461 1.0386 BFGS: 127 16:18:24 -190.763910 1.0688 BFGS: 128 16:18:24 -190.843408 1.0991 BFGS: 129 16:18:24 -190.924945 1.1296 BFGS: 130 16:18:25 -191.008532 1.1603 BFGS: 131 16:18:25 -191.094192 1.1912 BFGS: 132 16:18:25 -191.181940 1.2223 BFGS: 133 16:18:25 -191.271803 1.2536 BFGS: 134 16:18:25 -191.363816 1.2851 BFGS: 135 16:18:25 -191.458024 1.3169 BFGS: 136 16:18:25 -191.554466 1.3489 BFGS: 137 16:18:25 -191.653201 1.3812 BFGS: 138 16:18:25 -191.754296 1.4138 BFGS: 139 16:18:25 -191.857834 1.4467 BFGS: 140 16:18:25 -191.963918 1.4799 BFGS: 141 16:18:25 -192.072671 1.5135 BFGS: 142 16:18:25 -192.184250 1.5475 BFGS: 143 16:18:25 -192.298852 1.5820 BFGS: 144 16:18:25 -192.416742 1.6174 BFGS: 145 16:18:25 -192.538159 1.6531 BFGS: 146 16:18:25 -192.663638 1.6894 BFGS: 147 16:18:25 -192.793748 1.7265 BFGS: 148 16:18:25 -192.929297 1.7647 BFGS: 149 16:18:25 -193.071411 1.8041 BFGS: 150 16:18:25 -193.221883 1.8450 BFGS: 151 16:18:25 -193.383345 1.8876 BFGS: 152 16:18:25 -193.560093 1.9328 BFGS: 153 16:18:25 -193.759574 1.9821 BFGS: 154 16:18:26 -193.995313 2.0356 BFGS: 155 16:18:26 -194.293227 2.0963 BFGS: 156 16:18:26 -194.704126 2.6192 BFGS: 157 16:18:26 -195.183404 3.3147 BFGS: 158 16:18:26 -195.709973 4.0201 BFGS: 159 16:18:26 -196.287087 4.6949 BFGS: 160 16:18:26 -196.913069 5.3009 BFGS: 161 16:18:26 -197.584770 5.8139 BFGS: 162 16:18:26 -198.298812 6.2154 BFGS: 163 16:18:26 -199.053600 6.4911 BFGS: 164 16:18:26 -199.851346 6.6266 BFGS: 165 16:18:26 -200.701433 6.6055 BFGS: 166 16:18:26 -201.631733 6.3959 BFGS: 167 16:18:26 -202.736822 5.9780 BFGS: 168 16:18:26 -203.766783 5.2246 BFGS: 169 16:18:26 -204.897348 5.4622 BFGS: 170 16:18:26 -205.961554 5.7690 BFGS: 171 16:18:26 -206.884992 5.9554 BFGS: 172 16:18:26 -207.735883 6.0708 BFGS: 173 16:18:26 -208.553144 6.1223 BFGS: 174 16:18:26 -209.362419 6.1338 BFGS: 175 16:18:26 -210.179207 6.0852 BFGS: 176 16:18:26 -210.921631 5.9900 BFGS: 177 16:18:26 -211.515153 5.8773 BFGS: 178 16:18:27 -212.011919 5.7605 BFGS: 179 16:18:27 -212.445007 5.6457 BFGS: 180 16:18:27 -212.835226 5.5351 BFGS: 181 16:18:27 -213.195735 5.4290 BFGS: 182 16:18:27 -213.535018 5.3272 BFGS: 183 16:18:27 -213.858708 5.2292 BFGS: 184 16:18:27 -214.170548 5.1345 BFGS: 185 16:18:27 -214.473206 5.0427 BFGS: 186 16:18:27 -214.768589 4.9532 BFGS: 187 16:18:27 -215.058062 4.8689 BFGS: 188 16:18:27 -215.342780 4.7832 BFGS: 189 16:18:27 -215.623199 4.6992 BFGS: 190 16:18:27 -215.900088 4.6165 BFGS: 191 16:18:27 -216.173872 4.5347 BFGS: 192 16:18:27 -216.444899 4.4539 BFGS: 193 16:18:27 -216.713451 4.3739 BFGS: 194 16:18:27 -216.979758 4.3693 BFGS: 195 16:18:27 -217.244010 4.4259 BFGS: 196 16:18:27 -217.506403 4.4775 BFGS: 197 16:18:27 -217.767086 4.5249 BFGS: 198 16:18:27 -218.026214 4.5680 BFGS: 199 16:18:27 -218.283930 4.6077 BFGS: 200 16:18:27 -218.540312 4.6446 BFGS: 201 16:18:27 -218.795578 4.6787 BFGS: 202 16:18:28 -219.049818 4.7103 BFGS: 203 16:18:28 -219.303207 4.7399 BFGS: 204 16:18:28 -219.555877 4.7678 BFGS: 205 16:18:28 -219.807963 4.7941 BFGS: 206 16:18:28 -220.059595 4.8191 BFGS: 207 16:18:28 -220.310903 4.8429 BFGS: 208 16:18:28 -220.562097 4.8655 BFGS: 209 16:18:28 -220.813138 4.8860 BFGS: 210 16:18:28 -221.064095 4.9037 BFGS: 211 16:18:28 -221.314841 4.9208 BFGS: 212 16:18:28 -221.565433 4.9360 BFGS: 213 16:18:28 -221.815916 4.9494 BFGS: 214 16:18:28 -222.067820 4.9570 BFGS: 215 16:18:28 -222.319560 4.9630 BFGS: 216 16:18:28 -222.571439 4.9658 BFGS: 217 16:18:28 -222.823102 4.9668 BFGS: 218 16:18:28 -223.074568 4.9651 BFGS: 219 16:18:28 -223.325855 4.9611 BFGS: 220 16:18:28 -223.577273 4.9548 BFGS: 221 16:18:28 -223.826425 4.9737 BFGS: 222 16:18:28 -224.076531 4.9728 BFGS: 223 16:18:28 -224.326104 4.9730 BFGS: 224 16:18:28 -224.575093 4.9742 BFGS: 225 16:18:29 -224.823774 4.9753 BFGS: 226 16:18:29 -225.072221 4.9745 BFGS: 227 16:18:29 -225.320433 4.9738 BFGS: 228 16:18:29 -225.569515 4.9698 BFGS: 229 16:18:29 -225.817980 4.9698 BFGS: 230 16:18:29 -226.065763 4.9722 BFGS: 231 16:18:29 -226.312097 4.9855 BFGS: 232 16:18:29 -226.557390 5.0038 BFGS: 233 16:18:29 -226.801191 5.0332 BFGS: 234 16:18:29 -227.044594 5.0708 BFGS: 235 16:18:29 -227.300186 5.0435 BFGS: 236 16:18:29 -227.581060 4.7298 BFGS: 237 16:18:29 -227.854516 4.5539 BFGS: 238 16:18:29 -228.123396 4.4393 BFGS: 239 16:18:29 -228.390420 4.3447 BFGS: 240 16:18:29 -228.656789 4.2518 BFGS: 241 16:18:29 -228.922997 4.1570 BFGS: 242 16:18:29 -229.189208 4.0598 BFGS: 243 16:18:29 -229.455576 3.9593 BFGS: 244 16:18:29 -229.722090 3.9980 BFGS: 245 16:18:29 -229.988932 4.1647 BFGS: 246 16:18:29 -230.256295 4.3388 BFGS: 247 16:18:29 -230.532821 4.5300 BFGS: 248 16:18:29 -230.774210 4.7852 BFGS: 249 16:18:30 -231.011625 5.0077 BFGS: 250 16:18:30 -231.284476 5.0076 BFGS: 251 16:18:30 -231.569088 5.0334 BFGS: 252 16:18:30 -231.860201 5.1790 BFGS: 253 16:18:30 -232.148123 5.3510 BFGS: 254 16:18:30 -232.434577 5.4487 BFGS: 255 16:18:30 -232.727636 5.4847 BFGS: 256 16:18:30 -233.032445 5.5181 BFGS: 257 16:18:30 -233.349605 5.5669 BFGS: 258 16:18:30 -233.679614 5.6195 BFGS: 259 16:18:30 -234.025009 5.6647 BFGS: 260 16:18:30 -234.389940 5.7123 BFGS: 261 16:18:30 -234.778268 5.7768 BFGS: 262 16:18:30 -235.191786 5.8893 BFGS: 263 16:18:30 -235.624797 6.1112 BFGS: 264 16:18:30 -236.052294 6.5818 BFGS: 265 16:18:30 -236.427895 7.6782 BFGS: 266 16:18:30 -237.051045 7.4566 BFGS: 267 16:18:30 -237.758985 7.2423 BFGS: 268 16:18:30 -238.535891 7.0469 BFGS: 269 16:18:30 -239.401584 6.8554 BFGS: 270 16:18:30 -240.372385 6.8761 BFGS: 271 16:18:30 -241.462722 7.0872 BFGS: 272 16:18:31 -242.685322 7.2898 BFGS: 273 16:18:31 -243.975993 7.4530 BFGS: 274 16:18:31 -244.984835 7.5303 BFGS: 275 16:18:31 -245.892234 7.5747 BFGS: 276 16:18:31 -246.760228 7.5641 BFGS: 277 16:18:31 -247.653108 7.4926 BFGS: 278 16:18:31 -248.631552 8.2602 BFGS: 279 16:18:31 -249.563171 10.6011 BFGS: 280 16:18:31 -250.401106 12.5406 BFGS: 281 16:18:31 -251.170428 14.1297 BFGS: 282 16:18:31 -251.895653 15.4451 BFGS: 283 16:18:31 -252.590591 16.5893 BFGS: 284 16:18:31 -253.267601 17.5871 BFGS: 285 16:18:31 -253.931088 18.5227 BFGS: 286 16:18:31 -254.586581 19.3378 BFGS: 287 16:18:31 -255.233934 20.1869 BFGS: 288 16:18:31 -255.879032 20.8364 BFGS: 289 16:18:31 -256.516072 21.7037 BFGS: 290 16:18:31 -257.154776 22.2308 BFGS: 291 16:18:31 -257.786400 23.0003 BFGS: 292 16:18:31 -258.417688 23.5770 BFGS: 293 16:18:31 -259.044278 24.2152 BFGS: 294 16:18:31 -259.669978 24.7800 BFGS: 295 16:18:32 -260.293373 25.3493 BFGS: 296 16:18:32 -260.911646 25.8742 BFGS: 297 16:18:32 -261.528886 26.3886 BFGS: 298 16:18:32 -262.144282 26.8764 BFGS: 299 16:18:32 -262.757591 27.3476 BFGS: 300 16:18:32 -263.368572 27.7962 BFGS: 301 16:18:32 -263.976948 28.2270 BFGS: 302 16:18:32 -264.582133 28.6369 BFGS: 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16:19:47 -595.403455 0.1602 BFGS: 1671 16:19:48 -595.403923 0.1554 BFGS: 1672 16:19:48 -595.404389 0.1506 BFGS: 1673 16:19:48 -595.404852 0.1457 BFGS: 1674 16:19:48 -595.405312 0.1406 BFGS: 1675 16:19:48 -595.405767 0.1355 BFGS: 1676 16:19:48 -595.406218 0.1302 BFGS: 1677 16:19:48 -595.406663 0.1249 BFGS: 1678 16:19:48 -595.407100 0.1194 BFGS: 1679 16:19:48 -595.407530 0.1138 BFGS: 1680 16:19:48 -595.407951 0.1081 BFGS: 1681 16:19:48 -595.408361 0.1022 BFGS: 1682 16:19:48 -595.408761 0.0962 BFGS: 1683 16:19:48 -595.409147 0.0901 BFGS: 1684 16:19:48 -595.409520 0.0838 BFGS: 1685 16:19:48 -595.409878 0.0774 BFGS: 1686 16:19:48 -595.410218 0.0708 BFGS: 1687 16:19:48 -595.410540 0.0640 BFGS: 1688 16:19:49 -595.410842 0.0571 BFGS: 1689 16:19:49 -595.411121 0.0503 BFGS: 1690 16:19:49 -595.411376 0.0446 BFGS: 1691 16:19:49 -595.411602 0.0386 BFGS: 1692 16:19:49 -595.411798 0.0322 BFGS: 1693 16:19:49 -595.411957 0.0251 BFGS: 1694 16:19:49 -595.412072 0.0172 BFGS: 1695 16:19:49 -595.412129 0.0118 BFGS: 1696 16:19:49 -595.412132 0.0111 BFGS: 1697 16:19:49 -595.412139 0.0083 BFGS: 1698 16:19:49 -595.412145 0.0046 BFGS: 1699 16:19:49 -595.412148 0.0017 BFGS: 1700 16:19:49 -595.412149 0.0004 BFGS: 1701 16:19:49 -595.412149 0.0001 BFGS: 1702 16:19:49 -595.412149 0.0000 BFGS: 1703 16:19:49 -595.412149 0.0000 BFGS: 1704 16:19:49 -595.412149 0.0000 BFGS: 1705 16:19:49 -595.412149 0.0000 BFGS: 1706 16:19:50 -595.412149 0.0000 BFGS: 1707 16:19:50 -595.412149 0.0000 BFGS: 1708 16:19:50 -595.412149 0.0000 BFGS: 1709 16:19:50 -595.412149 0.0000 BFGS: 1710 16:19:50 -595.412149 0.0000 Minimization converged after 1710 steps. Maximum force component: 9.355695600897218e-09 eV/Angstrom Maximum stress component: 2.6018960955065713e-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', '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', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.62956325e-28 1.47376041e-27 7.54178392e-01] [5.26438546e-28 9.59657940e-28 1.00438175e-01] [7.34904764e-29 8.91110944e-28 1.93418374e-01] [1.14622548e-29 1.23384592e-27 2.85876204e-01] [8.55896347e-28 0.00000000e+00 9.43005554e-01] [1.38029002e-27 0.00000000e+00 3.77101584e-01] [7.58444861e-28 1.30239292e-27 8.48367976e-01] [1.07574281e-27 0.00000000e+00 6.59106423e-01] [1.86802954e-28 9.25384442e-28 5.66750897e-01] [0.00000000e+00 1.33666642e-27 4.72683354e-01] [6.66666667e-01 3.33333333e-01 6.74690037e-01] [6.66666667e-01 3.33333333e-01 1.84880483e-01] [6.66666667e-01 3.33333333e-01 4.87244387e-01] [6.66666667e-01 3.33333333e-01 9.54994728e-01] [6.66666667e-01 3.33333333e-01 3.64761732e-01] [6.66666667e-01 3.33333333e-01 8.98303016e-02] [6.66666667e-01 3.33333333e-01 8.60972089e-01] [6.66666667e-01 3.33333333e-01 7.67163292e-01] [6.66666667e-01 3.33333333e-01 5.80299804e-01] [3.33333333e-01 6.66666667e-01 7.41315692e-01] [3.33333333e-01 6.66666667e-01 5.92378216e-01] [3.33333333e-01 6.66666667e-01 4.96574285e-01] [3.33333333e-01 6.66666667e-01 3.53046006e-01] [3.33333333e-01 6.66666667e-01 8.35541016e-01] [3.33333333e-01 6.66666667e-01 9.29205895e-01] [3.33333333e-01 6.66666667e-01 2.08807317e-01] [3.33333333e-01 6.66666667e-01 2.04702111e-02] [3.33333333e-01 6.66666667e-01 1.14104696e-01] [1.41847704e-28 2.74187983e-28 8.01274106e-01] [5.61639597e-29 1.02820494e-28 7.06844279e-01] [7.28323327e-28 1.43948691e-27 3.31984565e-01] [5.37036428e-28 1.06247843e-27 6.12283802e-01] [1.14171529e-28 2.22777736e-28 5.18395636e-01] [2.28459003e-28 4.45555472e-28 8.95608484e-01] [3.61205086e-28 7.19743455e-28 4.23958807e-01] [3.49459743e-28 6.85469957e-28 9.94946745e-01] [1.00239537e-27 1.98786288e-27 1.47105910e-01] [8.48860291e-28 1.67940139e-27 2.38678733e-01] [6.66666667e-01 3.33333333e-01 4.18902721e-02] [6.66666667e-01 3.33333333e-01 8.15249738e-01] [6.66666667e-01 3.33333333e-01 7.21689208e-01] [6.66666667e-01 3.33333333e-01 6.28561520e-01] [6.66666667e-01 3.33333333e-01 9.09180955e-01] [6.66666667e-01 3.33333333e-01 5.33644144e-01] [6.66666667e-01 3.33333333e-01 4.41550919e-01] [6.66666667e-01 3.33333333e-01 1.35542108e-01] [6.66666667e-01 3.33333333e-01 3.11665777e-01] [3.33333333e-01 6.66666667e-01 7.87211376e-01] [3.33333333e-01 6.66666667e-01 8.81240114e-01] [3.33333333e-01 6.66666667e-01 6.90987154e-01] [3.33333333e-01 6.66666667e-01 5.46280923e-01] [3.33333333e-01 6.66666667e-01 9.74530145e-01] [3.33333333e-01 6.66666667e-01 4.00244287e-01] [3.33333333e-01 6.66666667e-01 6.77737901e-02] [3.33333333e-01 6.66666667e-01 2.62064667e-01] [3.33333333e-01 6.66666667e-01 1.62914389e-01]] cellpar = Cell([[3.401898424340718, 4.948836686195041e-17, 8.922255031987784e-17], [-1.700949212170359, 2.9461304565732767, 2.6732423015978623e-14], [2.784940987351375e-15, 7.05847634147793e-13, 45.74951195716808]]) forces = [[ 4.17167186e-25 1.05789913e-22 6.85675999e-09] [ 1.96909661e-26 4.97619578e-24 3.22532112e-10] [ 3.27410897e-25 8.29973125e-23 5.37947052e-09] [ 1.50085701e-27 3.78580766e-25 2.45377110e-11] [ 1.57143838e-25 3.97846216e-23 2.57865297e-09] [ 3.20150434e-25 8.11535588e-23 5.25996442e-09] [ 3.20090850e-25 8.11275248e-23 5.25828024e-09] [ 1.71960476e-25 4.35836506e-23 2.82487416e-09] [-2.03915344e-25 -5.16535422e-23 -3.34793058e-09] [-2.26032825e-26 -5.72883718e-24 -3.71314562e-10] [ 3.17630028e-26 8.05038257e-24 5.21785518e-10] [ 2.84015684e-26 7.19842178e-24 4.66565683e-10] [-4.49093551e-25 -1.13823460e-22 -7.37746719e-09] [-7.49480291e-26 -1.89956948e-23 -1.23120589e-09] [-2.62454758e-25 -6.65195676e-23 -4.31146554e-09] [-1.12027130e-25 -2.83934506e-23 -1.84032140e-09] [-2.06754778e-25 -5.24023208e-23 -3.39645624e-09] [ 3.70710296e-25 9.39571023e-23 6.08982926e-09] [ 2.49172272e-25 6.31531006e-23 4.09326800e-09] [-3.22470879e-25 -8.17307469e-23 -5.29737808e-09] [-9.12203317e-27 -2.31199353e-24 -1.49851852e-10] [ 1.31752171e-25 3.33927930e-23 2.16435376e-09] [ 1.99048108e-25 5.05655320e-23 3.27737907e-09] [ 2.36881299e-25 6.00379345e-23 3.89135852e-09] [-2.65041907e-25 -6.71752844e-23 -4.35396583e-09] [ 1.14438348e-25 2.90045778e-23 1.87993161e-09] [-2.42229450e-25 -6.13643119e-23 -3.97733409e-09] [-2.33393671e-26 -5.79892017e-24 -3.75882699e-10] [-8.75108640e-26 -2.21797649e-23 -1.43758138e-09] [ 2.36116090e-25 5.98585509e-23 3.87972855e-09] [-1.72551197e-25 -4.37369973e-23 -2.83481333e-09] [-1.11817898e-25 -2.83258606e-23 -1.83594377e-09] [ 1.85790276e-26 4.70525594e-24 3.04971148e-10] [-7.06702093e-26 -1.78823550e-23 -1.15905120e-09] [ 2.00665449e-25 5.08516909e-23 3.29595377e-09] [ 3.00762706e-26 7.63743752e-24 4.95017273e-10] [-5.78350734e-26 -1.46333508e-23 -9.48467009e-10] [-1.34044520e-25 -3.39737926e-23 -2.20201125e-09] [ 4.23060144e-26 1.07225253e-23 6.94980439e-10] [-1.30080076e-25 -3.29689980e-23 -2.13688549e-09] [-5.69515587e-25 -1.44344613e-22 -9.35569560e-09] [-1.83909220e-25 -4.66120785e-23 -3.02116171e-09] [-1.34834300e-25 -3.41739635e-23 -2.21498532e-09] [ 4.66213328e-26 1.18162495e-23 7.65870169e-10] [-3.13502202e-26 -7.94576219e-24 -5.15004549e-10] [ 8.16769562e-26 2.07011519e-23 1.34174509e-09] [ 2.88547466e-26 7.31328049e-24 4.74010250e-10] [ 2.90411361e-26 7.36052120e-24 4.77072156e-10] [-2.16467167e-25 -5.48639408e-23 -3.55600614e-09] [ 3.45577289e-26 8.75871025e-24 5.67695775e-10] [ 8.20883805e-26 2.08054280e-23 1.34850374e-09] [ 4.24700269e-25 1.07670065e-22 6.97862845e-09] [-1.33908103e-25 -3.39392174e-23 -2.19977026e-09] [ 1.93459729e-25 4.90326700e-23 3.17805233e-09] [-7.68629165e-27 -1.93354275e-24 -1.25325780e-10] [-3.11582589e-25 -7.89710928e-23 -5.11851111e-09]] stress = [-1.18383986e-11 -1.18383986e-11 -2.60189610e-11 4.22948203e-25 -5.20619554e-27 -3.60376550e-27] energy per atom = -10.632359803790774 =============================================== 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 [6] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 6 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2 Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3 Parameter sets [4] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 4 Parameter sets [5] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 5