element(s): ['Cs'] AFLOW prototype label: A_oC84_20_a10c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.5749', '0.70379917', '2.5858924', '0.64050137', '0.88315945', '0.2640993', '0.99714469', '0.62568402', '0.40130147', '0.95789746', '0.86195941', '0.50108168', '0.89513689', '0.37025586', '0.47174879', '0.90204897', '0.1221326', '0.68101137', '0.87459823', '0.10893955', '0.25383228', '0.89899753', '0.88955899', '0.74613331', '0.79649594', '0.12630936', '0.44706418', '0.78710069', '0.87541628', '0.20957831', '0.80556114', '0.63934341', '0.49960848', '0.80072349'] model name: EAM_Dynamo_NicholAckland_2016v2_Cs__MO_144828415103_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs'] representative atom coordinates = [[0.64050137 0. 0. ] [0.38315945 0.7640993 0.99714469] [0.12568402 0.90130147 0.95789746] [0.36195941 0.00108168 0.89513689] [0.87025586 0.97174879 0.90204897] [0.6221326 0.18101137 0.87459823] [0.60893955 0.75383228 0.89899753] [0.38955899 0.24613331 0.79649594] [0.62630936 0.94706418 0.78710069] [0.37541628 0.70957831 0.80556114] [0.13934341 0.99960848 0.80072349]] spacegroup = 20 cell = [[17.5749, 0, 0], [0, 12.3692, 0], [0, 0, 45.4468]] ========================================= Step Time Energy fmax BFGS: 0 16:39:34 -64.280416 0.0700 BFGS: 1 16:39:34 -64.281379 0.0700 BFGS: 2 16:39:34 -64.323707 0.0660 BFGS: 3 16:39:34 -64.354606 0.0616 BFGS: 4 16:39:34 -64.373984 0.0567 BFGS: 5 16:39:34 -64.382274 0.0663 BFGS: 6 16:39:34 -64.383605 0.0716 BFGS: 7 16:39:34 -64.387332 0.0796 BFGS: 8 16:39:34 -64.395948 0.0879 BFGS: 9 16:39:34 -64.407574 0.0892 BFGS: 10 16:39:34 -64.422433 0.0837 BFGS: 11 16:39:34 -64.439672 0.0711 BFGS: 12 16:39:35 -64.457291 0.0502 BFGS: 13 16:39:35 -64.470983 0.0251 BFGS: 14 16:39:35 -64.473387 0.0257 BFGS: 15 16:39:35 -64.473956 0.0250 BFGS: 16 16:39:35 -64.474711 0.0235 BFGS: 17 16:39:35 -64.475585 0.0222 BFGS: 18 16:39:35 -64.478159 0.0236 BFGS: 19 16:39:35 -64.483178 0.0244 BFGS: 20 16:39:35 -64.491574 0.0219 BFGS: 21 16:39:35 -64.497166 0.0178 BFGS: 22 16:39:35 -64.501009 0.0158 BFGS: 23 16:39:35 -64.503187 0.0177 BFGS: 24 16:39:36 -64.503640 0.0181 BFGS: 25 16:39:36 -64.503768 0.0178 BFGS: 26 16:39:36 -64.504532 0.0160 BFGS: 27 16:39:36 -64.505728 0.0133 BFGS: 28 16:39:36 -64.508299 0.0082 BFGS: 29 16:39:36 -64.511211 0.0115 BFGS: 30 16:39:36 -64.512940 0.0120 BFGS: 31 16:39:36 -64.513321 0.0097 BFGS: 32 16:39:36 -64.513371 0.0085 BFGS: 33 16:39:36 -64.513409 0.0078 BFGS: 34 16:39:36 -64.513531 0.0063 BFGS: 35 16:39:36 -64.513791 0.0051 BFGS: 36 16:39:36 -64.514335 0.0053 BFGS: 37 16:39:37 -64.515093 0.0049 BFGS: 38 16:39:37 -64.515666 0.0034 BFGS: 39 16:39:37 -64.515837 0.0022 BFGS: 40 16:39:37 -64.515856 0.0022 BFGS: 41 16:39:37 -64.515859 0.0022 BFGS: 42 16:39:37 -64.515867 0.0022 BFGS: 43 16:39:37 -64.515885 0.0023 BFGS: 44 16:39:37 -64.515927 0.0023 BFGS: 45 16:39:37 -64.516005 0.0023 BFGS: 46 16:39:37 -64.516098 0.0023 BFGS: 47 16:39:37 -64.516152 0.0022 BFGS: 48 16:39:37 -64.516164 0.0021 BFGS: 49 16:39:38 -64.516167 0.0021 BFGS: 50 16:39:38 -64.516169 0.0021 BFGS: 51 16:39:38 -64.516177 0.0021 BFGS: 52 16:39:38 -64.516194 0.0020 BFGS: 53 16:39:38 -64.516232 0.0020 BFGS: 54 16:39:38 -64.516296 0.0020 BFGS: 55 16:39:38 -64.516361 0.0020 BFGS: 56 16:39:38 -64.516392 0.0020 BFGS: 57 16:39:38 -64.516398 0.0021 BFGS: 58 16:39:39 -64.516400 0.0021 BFGS: 59 16:39:39 -64.516405 0.0021 BFGS: 60 16:39:39 -64.516417 0.0021 BFGS: 61 16:39:39 -64.516445 0.0021 BFGS: 62 16:39:39 -64.516495 0.0020 BFGS: 63 16:39:39 -64.516555 0.0019 BFGS: 64 16:39:39 -64.516590 0.0020 BFGS: 65 16:39:39 -64.516598 0.0017 BFGS: 66 16:39:39 -64.516600 0.0017 BFGS: 67 16:39:40 -64.516603 0.0017 BFGS: 68 16:39:40 -64.516611 0.0017 BFGS: 69 16:39:40 -64.516628 0.0017 BFGS: 70 16:39:41 -64.516666 0.0016 BFGS: 71 16:39:41 -64.516728 0.0021 BFGS: 72 16:39:41 -64.516788 0.0023 BFGS: 73 16:39:41 -64.516814 0.0017 BFGS: 74 16:39:41 -64.516819 0.0013 BFGS: 75 16:39:41 -64.516820 0.0012 BFGS: 76 16:39:41 -64.516823 0.0011 BFGS: 77 16:39:41 -64.516831 0.0011 BFGS: 78 16:39:42 -64.516849 0.0013 BFGS: 79 16:39:42 -64.516886 0.0017 BFGS: 80 16:39:42 -64.516939 0.0019 BFGS: 81 16:39:42 -64.516982 0.0017 BFGS: 82 16:39:42 -64.516996 0.0018 BFGS: 83 16:39:42 -64.516998 0.0018 BFGS: 84 16:39:42 -64.516999 0.0018 BFGS: 85 16:39:42 -64.517001 0.0018 BFGS: 86 16:39:42 -64.517007 0.0017 BFGS: 87 16:39:42 -64.517021 0.0017 BFGS: 88 16:39:43 -64.517047 0.0017 BFGS: 89 16:39:43 -64.517077 0.0018 BFGS: 90 16:39:43 -64.517094 0.0018 BFGS: 91 16:39:43 -64.517098 0.0019 BFGS: 92 16:39:43 -64.517099 0.0019 BFGS: 93 16:39:43 -64.517099 0.0019 BFGS: 94 16:39:44 -64.517102 0.0019 BFGS: 95 16:39:44 -64.517107 0.0019 BFGS: 96 16:39:44 -64.517118 0.0019 BFGS: 97 16:39:44 -64.517136 0.0018 BFGS: 98 16:39:44 -64.517153 0.0018 BFGS: 99 16:39:44 -64.517160 0.0017 BFGS: 100 16:39:44 -64.517161 0.0017 BFGS: 101 16:39:44 -64.517162 0.0017 BFGS: 102 16:39:45 -64.517163 0.0017 BFGS: 103 16:39:45 -64.517165 0.0017 BFGS: 104 16:39:45 -64.517172 0.0016 BFGS: 105 16:39:45 -64.517185 0.0015 BFGS: 106 16:39:45 -64.517204 0.0013 BFGS: 107 16:39:45 -64.517220 0.0011 BFGS: 108 16:39:45 -64.517225 0.0010 BFGS: 109 16:39:45 -64.517226 0.0010 BFGS: 110 16:39:45 -64.517226 0.0010 BFGS: 111 16:39:46 -64.517228 0.0011 BFGS: 112 16:39:46 -64.517231 0.0011 BFGS: 113 16:39:46 -64.517237 0.0011 BFGS: 114 16:39:46 -64.517249 0.0010 BFGS: 115 16:39:46 -64.517264 0.0010 BFGS: 116 16:39:46 -64.517272 0.0010 BFGS: 117 16:39:46 -64.517274 0.0010 BFGS: 118 16:39:46 -64.517275 0.0011 BFGS: 119 16:39:46 -64.517275 0.0011 BFGS: 120 16:39:47 -64.517276 0.0011 BFGS: 121 16:39:47 -64.517278 0.0011 BFGS: 122 16:39:47 -64.517284 0.0011 BFGS: 123 16:39:47 -64.517292 0.0011 BFGS: 124 16:39:47 -64.517299 0.0011 BFGS: 125 16:39:47 -64.517302 0.0012 BFGS: 126 16:39:47 -64.517303 0.0012 BFGS: 127 16:39:47 -64.517303 0.0012 BFGS: 128 16:39:47 -64.517303 0.0012 BFGS: 129 16:39:48 -64.517304 0.0011 BFGS: 130 16:39:48 -64.517306 0.0011 BFGS: 131 16:39:48 -64.517311 0.0011 BFGS: 132 16:39:48 -64.517321 0.0010 BFGS: 133 16:39:48 -64.517333 0.0010 BFGS: 134 16:39:48 -64.517341 0.0009 BFGS: 135 16:39:48 -64.517343 0.0009 BFGS: 136 16:39:49 -64.517344 0.0009 BFGS: 137 16:39:49 -64.517344 0.0010 BFGS: 138 16:39:49 -64.517344 0.0010 BFGS: 139 16:39:49 -64.517346 0.0010 BFGS: 140 16:39:49 -64.517349 0.0009 BFGS: 141 16:39:49 -64.517355 0.0009 BFGS: 142 16:39:49 -64.517363 0.0007 BFGS: 143 16:39:49 -64.517368 0.0006 BFGS: 144 16:39:49 -64.517369 0.0006 BFGS: 145 16:39:49 -64.517370 0.0006 BFGS: 146 16:39:49 -64.517370 0.0006 BFGS: 147 16:39:49 -64.517370 0.0006 BFGS: 148 16:39:50 -64.517371 0.0006 BFGS: 149 16:39:50 -64.517374 0.0005 BFGS: 150 16:39:50 -64.517378 0.0004 BFGS: 151 16:39:50 -64.517382 0.0003 BFGS: 152 16:39:50 -64.517384 0.0003 BFGS: 153 16:39:50 -64.517384 0.0003 BFGS: 154 16:39:50 -64.517384 0.0003 BFGS: 155 16:39:50 -64.517384 0.0003 BFGS: 156 16:39:50 -64.517384 0.0003 BFGS: 157 16:39:50 -64.517385 0.0003 BFGS: 158 16:39:51 -64.517385 0.0002 BFGS: 159 16:39:51 -64.517387 0.0002 BFGS: 160 16:39:51 -64.517388 0.0002 BFGS: 161 16:39:51 -64.517389 0.0002 BFGS: 162 16:39:51 -64.517389 0.0002 BFGS: 163 16:39:51 -64.517389 0.0002 BFGS: 164 16:39:51 -64.517389 0.0002 BFGS: 165 16:39:51 -64.517389 0.0002 BFGS: 166 16:39:51 -64.517389 0.0002 BFGS: 167 16:39:51 -64.517390 0.0002 BFGS: 168 16:39:51 -64.517390 0.0002 BFGS: 169 16:39:52 -64.517390 0.0002 BFGS: 170 16:39:52 -64.517391 0.0002 BFGS: 171 16:39:52 -64.517391 0.0002 BFGS: 172 16:39:52 -64.517391 0.0002 BFGS: 173 16:39:52 -64.517391 0.0002 BFGS: 174 16:39:52 -64.517391 0.0002 BFGS: 175 16:39:52 -64.517391 0.0002 BFGS: 176 16:39:52 -64.517391 0.0002 BFGS: 177 16:39:52 -64.517391 0.0002 BFGS: 178 16:39:52 -64.517392 0.0001 BFGS: 179 16:39:52 -64.517392 0.0001 BFGS: 180 16:39:52 -64.517392 0.0001 BFGS: 181 16:39:53 -64.517392 0.0001 BFGS: 182 16:39:53 -64.517392 0.0001 BFGS: 183 16:39:53 -64.517392 0.0001 BFGS: 184 16:39:53 -64.517392 0.0001 BFGS: 185 16:39:53 -64.517392 0.0001 BFGS: 186 16:39:53 -64.517392 0.0001 BFGS: 187 16:39:53 -64.517392 0.0001 BFGS: 188 16:39:53 -64.517392 0.0001 BFGS: 189 16:39:53 -64.517392 0.0001 BFGS: 190 16:39:53 -64.517392 0.0001 BFGS: 191 16:39:53 -64.517392 0.0001 BFGS: 192 16:39:54 -64.517392 0.0001 BFGS: 193 16:39:54 -64.517392 0.0001 BFGS: 194 16:39:54 -64.517392 0.0001 BFGS: 195 16:39:54 -64.517392 0.0001 BFGS: 196 16:39:54 -64.517392 0.0001 BFGS: 197 16:39:54 -64.517392 0.0000 BFGS: 198 16:39:54 -64.517392 0.0000 BFGS: 199 16:39:54 -64.517392 0.0000 BFGS: 200 16:39:54 -64.517392 0.0000 BFGS: 201 16:39:54 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16:41:01 -64.517392 0.0000 BFGS: 2403 16:41:01 -64.517392 0.0000 BFGS: 2404 16:41:01 -64.517392 0.0000 BFGS: 2405 16:41:01 -64.517392 0.0000 BFGS: 2406 16:41:01 -64.517392 0.0000 BFGS: 2407 16:41:01 -64.517392 0.0000 BFGS: 2408 16:41:01 -64.517392 0.0000 BFGS: 2409 16:41:01 -64.517392 0.0000 BFGS: 2410 16:41:01 -64.517392 0.0000 BFGS: 2411 16:41:02 -64.517392 0.0000 BFGS: 2412 16:41:02 -64.517392 0.0000 BFGS: 2413 16:41:02 -64.517392 0.0000 BFGS: 2414 16:41:02 -64.517392 0.0000 BFGS: 2415 16:41:02 -64.517392 0.0000 BFGS: 2416 16:41:02 -64.517392 0.0000 BFGS: 2417 16:41:02 -64.517392 0.0000 BFGS: 2418 16:41:02 -64.517392 0.0000 BFGS: 2419 16:41:02 -64.517392 0.0000 BFGS: 2420 16:41:02 -64.517392 0.0000 BFGS: 2421 16:41:02 -64.517392 0.0000 BFGS: 2422 16:41:02 -64.517392 0.0000 BFGS: 2423 16:41:02 -64.517392 0.0000 BFGS: 2424 16:41:02 -64.517392 0.0000 BFGS: 2425 16:41:02 -64.517392 0.0000 BFGS: 2426 16:41:02 -64.517392 0.0000 BFGS: 2427 16:41:02 -64.517392 0.0000 BFGS: 2428 16:41:02 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0.0000 BFGS: 2455 16:41:02 -64.517392 0.0000 BFGS: 2456 16:41:02 -64.517392 0.0000 BFGS: 2457 16:41:02 -64.517392 0.0000 BFGS: 2458 16:41:02 -64.517392 0.0000 BFGS: 2459 16:41:02 -64.517392 0.0000 BFGS: 2460 16:41:02 -64.517392 0.0000 BFGS: 2461 16:41:02 -64.517392 0.0000 BFGS: 2462 16:41:02 -64.517392 0.0000 BFGS: 2463 16:41:02 -64.517392 0.0000 BFGS: 2464 16:41:02 -64.517392 0.0000 BFGS: 2465 16:41:02 -64.517392 0.0000 BFGS: 2466 16:41:03 -64.517392 0.0000 BFGS: 2467 16:41:03 -64.517392 0.0000 BFGS: 2468 16:41:03 -64.517392 0.0000 BFGS: 2469 16:41:03 -64.517392 0.0000 BFGS: 2470 16:41:03 -64.517392 0.0000 BFGS: 2471 16:41:03 -64.517392 0.0000 BFGS: 2472 16:41:03 -64.517392 0.0000 BFGS: 2473 16:41:03 -64.517392 0.0000 BFGS: 2474 16:41:03 -64.517392 0.0000 BFGS: 2475 16:41:03 -64.517392 0.0000 BFGS: 2476 16:41:03 -64.517392 0.0000 BFGS: 2477 16:41:03 -64.517392 0.0000 BFGS: 2478 16:41:03 -64.517392 0.0000 BFGS: 2479 16:41:03 -64.517392 0.0000 BFGS: 2480 16:41:03 -64.517392 0.0000 BFGS: 2481 16:41:03 -64.517392 0.0000 BFGS: 2482 16:41:03 -64.517392 0.0000 BFGS: 2483 16:41:03 -64.517392 0.0000 BFGS: 2484 16:41:03 -64.517392 0.0000 BFGS: 2485 16:41:03 -64.517392 0.0000 BFGS: 2486 16:41:03 -64.517392 0.0000 BFGS: 2487 16:41:03 -64.517392 0.0000 BFGS: 2488 16:41:03 -64.517392 0.0000 BFGS: 2489 16:41:03 -64.517392 0.0000 BFGS: 2490 16:41:03 -64.517392 0.0000 BFGS: 2491 16:41:03 -64.517392 0.0000 BFGS: 2492 16:41:03 -64.517392 0.0000 BFGS: 2493 16:41:03 -64.517392 0.0000 BFGS: 2494 16:41:03 -64.517392 0.0000 BFGS: 2495 16:41:03 -64.517392 0.0000 BFGS: 2496 16:41:03 -64.517392 0.0000 BFGS: 2497 16:41:03 -64.517392 0.0000 BFGS: 2498 16:41:03 -64.517392 0.0000 BFGS: 2499 16:41:03 -64.517392 0.0000 BFGS: 2500 16:41:03 -64.517392 0.0000 BFGS: 2501 16:41:03 -64.517392 0.0000 BFGS: 2502 16:41:03 -64.517392 0.0000 BFGS: 2503 16:41:03 -64.517392 0.0000 BFGS: 2504 16:41:03 -64.517392 0.0000 BFGS: 2505 16:41:03 -64.517392 0.0000 BFGS: 2506 16:41:03 -64.517392 0.0000 BFGS: 2507 16:41:03 -64.517392 0.0000 BFGS: 2508 16:41:03 -64.517392 0.0000 BFGS: 2509 16:41:03 -64.517392 0.0000 BFGS: 2510 16:41:03 -64.517392 0.0000 BFGS: 2511 16:41:03 -64.517392 0.0000 BFGS: 2512 16:41:03 -64.517392 0.0000 BFGS: 2513 16:41:03 -64.517392 0.0000 BFGS: 2514 16:41:03 -64.517392 0.0000 BFGS: 2515 16:41:03 -64.517392 0.0000 BFGS: 2516 16:41:03 -64.517392 0.0000 BFGS: 2517 16:41:03 -64.517392 0.0000 BFGS: 2518 16:41:03 -64.517392 0.0000 BFGS: 2519 16:41:03 -64.517392 0.0000 BFGS: 2520 16:41:03 -64.517392 0.0000 BFGS: 2521 16:41:03 -64.517392 0.0000 BFGS: 2522 16:41:03 -64.517392 0.0000 BFGS: 2523 16:41:04 -64.517392 0.0000 BFGS: 2524 16:41:04 -64.517392 0.0000 BFGS: 2525 16:41:04 -64.517392 0.0000 BFGS: 2526 16:41:04 -64.517392 0.0000 BFGS: 2527 16:41:04 -64.517392 0.0000 BFGS: 2528 16:41:04 -64.517392 0.0000 BFGS: 2529 16:41:04 -64.517392 0.0000 BFGS: 2530 16:41:04 -64.517392 0.0000 BFGS: 2531 16:41:04 -64.517392 0.0000 BFGS: 2532 16:41:04 -64.517392 0.0000 BFGS: 2533 16:41:04 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0.0000 BFGS: 2560 16:41:04 -64.517392 0.0000 BFGS: 2561 16:41:04 -64.517392 0.0000 BFGS: 2562 16:41:04 -64.517392 0.0000 BFGS: 2563 16:41:04 -64.517392 0.0000 BFGS: 2564 16:41:04 -64.517392 0.0000 BFGS: 2565 16:41:04 -64.517392 0.0000 BFGS: 2566 16:41:04 -64.517392 0.0000 BFGS: 2567 16:41:04 -64.517392 0.0000 BFGS: 2568 16:41:04 -64.517392 0.0000 BFGS: 2569 16:41:04 -64.517392 0.0000 BFGS: 2570 16:41:04 -64.517392 0.0000 BFGS: 2571 16:41:04 -64.517392 0.0000 BFGS: 2572 16:41:04 -64.517392 0.0000 BFGS: 2573 16:41:04 -64.517392 0.0000 BFGS: 2574 16:41:04 -64.517392 0.0000 BFGS: 2575 16:41:04 -64.517392 0.0000 BFGS: 2576 16:41:04 -64.517392 0.0000 BFGS: 2577 16:41:04 -64.517392 0.0000 BFGS: 2578 16:41:04 -64.517392 0.0000 BFGS: 2579 16:41:04 -64.517392 0.0000 BFGS: 2580 16:41:04 -64.517392 0.0000 BFGS: 2581 16:41:04 -64.517392 0.0000 BFGS: 2582 16:41:04 -64.517392 0.0000 BFGS: 2583 16:41:05 -64.517392 0.0000 BFGS: 2584 16:41:05 -64.517392 0.0000 BFGS: 2585 16:41:05 -64.517392 0.0000 BFGS: 2586 16:41:05 -64.517392 0.0000 BFGS: 2587 16:41:05 -64.517392 0.0000 BFGS: 2588 16:41:05 -64.517392 0.0000 BFGS: 2589 16:41:05 -64.517392 0.0000 BFGS: 2590 16:41:05 -64.517392 0.0000 BFGS: 2591 16:41:05 -64.517392 0.0000 BFGS: 2592 16:41:05 -64.517392 0.0000 BFGS: 2593 16:41:05 -64.517392 0.0000 BFGS: 2594 16:41:05 -64.517392 0.0000 BFGS: 2595 16:41:05 -64.517392 0.0000 BFGS: 2596 16:41:05 -64.517392 0.0000 BFGS: 2597 16:41:05 -64.517392 0.0000 BFGS: 2598 16:41:05 -64.517392 0.0000 BFGS: 2599 16:41:05 -64.517392 0.0000 BFGS: 2600 16:41:05 -64.517392 0.0000 BFGS: 2601 16:41:05 -64.517392 0.0000 BFGS: 2602 16:41:05 -64.517392 0.0000 BFGS: 2603 16:41:05 -64.517392 0.0000 BFGS: 2604 16:41:05 -64.517392 0.0000 BFGS: 2605 16:41:05 -64.517392 0.0000 BFGS: 2606 16:41:05 -64.517392 0.0000 BFGS: 2607 16:41:05 -64.517392 0.0000 BFGS: 2608 16:41:05 -64.517392 0.0000 BFGS: 2609 16:41:05 -64.517392 0.0000 BFGS: 2610 16:41:05 -64.517392 0.0000 BFGS: 2611 16:41:05 -64.517392 0.0000 BFGS: 2612 16:41:05 -64.517392 0.0000 BFGS: 2613 16:41:05 -64.517392 0.0000 BFGS: 2614 16:41:05 -64.517392 0.0000 BFGS: 2615 16:41:05 -64.517392 0.0000 BFGS: 2616 16:41:05 -64.517392 0.0000 BFGS: 2617 16:41:05 -64.517392 0.0000 BFGS: 2618 16:41:05 -64.517392 0.0000 BFGS: 2619 16:41:05 -64.517392 0.0000 BFGS: 2620 16:41:05 -64.517392 0.0000 BFGS: 2621 16:41:05 -64.517392 0.0000 BFGS: 2622 16:41:05 -64.517392 0.0000 BFGS: 2623 16:41:05 -64.517392 0.0000 BFGS: 2624 16:41:05 -64.517392 0.0000 BFGS: 2625 16:41:05 -64.517392 0.0000 BFGS: 2626 16:41:05 -64.517392 0.0000 BFGS: 2627 16:41:05 -64.517392 0.0000 BFGS: 2628 16:41:05 -64.517392 0.0000 BFGS: 2629 16:41:05 -64.517392 0.0000 BFGS: 2630 16:41:05 -64.517392 0.0000 BFGS: 2631 16:41:05 -64.517392 0.0000 BFGS: 2632 16:41:05 -64.517392 0.0000 BFGS: 2633 16:41:05 -64.517392 0.0000 BFGS: 2634 16:41:05 -64.517392 0.0000 BFGS: 2635 16:41:05 -64.517392 0.0000 BFGS: 2636 16:41:06 -64.517392 0.0000 BFGS: 2637 16:41:06 -64.517392 0.0000 BFGS: 2638 16:41:06 -64.517392 0.0000 BFGS: 2639 16:41:06 -64.517392 0.0000 BFGS: 2640 16:41:06 -64.517392 0.0000 BFGS: 2641 16:41:06 -64.517392 0.0000 BFGS: 2642 16:41:06 -64.517392 0.0000 BFGS: 2643 16:41:06 -64.517392 0.0000 BFGS: 2644 16:41:06 -64.517392 0.0000 BFGS: 2645 16:41:06 -64.517392 0.0000 BFGS: 2646 16:41:06 -64.517392 0.0000 BFGS: 2647 16:41:06 -64.517392 0.0000 BFGS: 2648 16:41:06 -64.517392 0.0000 BFGS: 2649 16:41:06 -64.517392 0.0000 BFGS: 2650 16:41:06 -64.517392 0.0000 BFGS: 2651 16:41:06 -64.517392 0.0000 BFGS: 2652 16:41:06 -64.517392 0.0000 BFGS: 2653 16:41:06 -64.517392 0.0000 BFGS: 2654 16:41:06 -64.517392 0.0000 BFGS: 2655 16:41:06 -64.517392 0.0000 BFGS: 2656 16:41:06 -64.517392 0.0000 BFGS: 2657 16:41:06 -64.517392 0.0000 BFGS: 2658 16:41:06 -64.517392 0.0000 BFGS: 2659 16:41:06 -64.517392 0.0000 BFGS: 2660 16:41:06 -64.517392 0.0000 BFGS: 2661 16:41:06 -64.517392 0.0000 Minimization converged after 2661 steps. Maximum force component: 8.344329677445689e-09 eV/Angstrom Maximum stress component: 2.1989508294545216e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs'] basis = [[6.25076739e-01 4.81401671e-37 2.15445530e-32] [3.74923261e-01 4.57664936e-35 5.00000000e-01] [1.25076739e-01 5.00000000e-01 1.13838180e-32] [8.74923261e-01 5.00000000e-01 5.00000000e-01] [3.74527050e-01 7.52557637e-01 9.99550891e-01] [6.25472950e-01 2.47442363e-01 4.99550891e-01] [6.25472950e-01 7.52557637e-01 5.00449109e-01] [3.74527050e-01 2.47442363e-01 4.49108771e-04] [8.74527050e-01 2.52557637e-01 9.99550891e-01] [1.25472950e-01 7.47442363e-01 4.99550891e-01] [1.25472950e-01 2.52557637e-01 5.00449109e-01] [8.74527050e-01 7.47442363e-01 4.49108771e-04] [1.23905156e-01 8.95432322e-01 9.58323407e-01] [8.76094844e-01 1.04567678e-01 4.58323407e-01] [8.76094844e-01 8.95432322e-01 5.41676593e-01] [1.23905156e-01 1.04567678e-01 4.16765926e-02] [6.23905156e-01 3.95432322e-01 9.58323407e-01] [3.76094844e-01 6.04567678e-01 4.58323407e-01] [3.76094844e-01 3.95432322e-01 5.41676593e-01] [6.23905156e-01 6.04567678e-01 4.16765926e-02] [3.72362957e-01 9.89744930e-01 8.98573071e-01] [6.27637043e-01 1.02550704e-02 3.98573071e-01] [6.27637043e-01 9.89744930e-01 6.01426929e-01] [3.72362957e-01 1.02550704e-02 1.01426929e-01] [8.72362957e-01 4.89744930e-01 8.98573071e-01] [1.27637043e-01 5.10255070e-01 3.98573071e-01] [1.27637043e-01 4.89744930e-01 6.01426929e-01] [8.72362957e-01 5.10255070e-01 1.01426929e-01] [8.72164044e-01 9.84295825e-01 9.00940749e-01] [1.27835956e-01 1.57041753e-02 4.00940749e-01] [1.27835956e-01 9.84295825e-01 5.99059251e-01] [8.72164044e-01 1.57041753e-02 9.90592510e-02] [3.72164044e-01 4.84295825e-01 9.00940749e-01] [6.27835956e-01 5.15704175e-01 4.00940749e-01] [6.27835956e-01 4.84295825e-01 5.99059251e-01] [3.72164044e-01 5.15704175e-01 9.90592510e-02] [6.23042648e-01 1.81925031e-01 8.77165894e-01] [3.76957352e-01 8.18074969e-01 3.77165894e-01] [3.76957352e-01 1.81925031e-01 6.22834106e-01] [6.23042648e-01 8.18074969e-01 1.22834106e-01] [1.23042648e-01 6.81925031e-01 8.77165894e-01] [8.76957352e-01 3.18074969e-01 3.77165894e-01] [8.76957352e-01 6.81925031e-01 6.22834106e-01] [1.23042648e-01 3.18074969e-01 1.22834106e-01] [6.21684956e-01 7.43254570e-01 8.99028928e-01] [3.78315044e-01 2.56745430e-01 3.99028928e-01] [3.78315044e-01 7.43254570e-01 6.00971072e-01] [6.21684956e-01 2.56745430e-01 1.00971072e-01] [1.21684956e-01 2.43254570e-01 8.99028928e-01] [8.78315044e-01 7.56745430e-01 3.99028928e-01] [8.78315044e-01 2.43254570e-01 6.00971072e-01] [1.21684956e-01 7.56745430e-01 1.00971072e-01] [3.82399121e-01 2.31137258e-01 7.98882707e-01] [6.17600879e-01 7.68862742e-01 2.98882707e-01] [6.17600879e-01 2.31137258e-01 7.01117293e-01] [3.82399121e-01 7.68862742e-01 2.01117293e-01] [8.82399121e-01 7.31137258e-01 7.98882707e-01] [1.17600879e-01 2.68862742e-01 2.98882707e-01] [1.17600879e-01 7.31137258e-01 7.01117293e-01] [8.82399121e-01 2.68862742e-01 2.01117293e-01] [6.21329931e-01 9.45581857e-01 7.90130757e-01] [3.78670069e-01 5.44181431e-02 2.90130757e-01] [3.78670069e-01 9.45581857e-01 7.09869243e-01] [6.21329931e-01 5.44181431e-02 2.09869243e-01] [1.21329931e-01 4.45581857e-01 7.90130757e-01] [8.78670069e-01 5.54418143e-01 2.90130757e-01] [8.78670069e-01 4.45581857e-01 7.09869243e-01] [1.21329931e-01 5.54418143e-01 2.09869243e-01] [3.68423086e-01 7.09587785e-01 8.02855734e-01] [6.31576914e-01 2.90412215e-01 3.02855734e-01] [6.31576914e-01 7.09587785e-01 6.97144266e-01] [3.68423086e-01 2.90412215e-01 1.97144266e-01] [8.68423086e-01 2.09587785e-01 8.02855734e-01] [1.31576914e-01 7.90412215e-01 3.02855734e-01] [1.31576914e-01 2.09587785e-01 6.97144266e-01] [8.68423086e-01 7.90412215e-01 1.97144266e-01] [1.29243263e-01 9.87680672e-01 8.01212377e-01] [8.70756737e-01 1.23193283e-02 3.01212377e-01] [8.70756737e-01 9.87680672e-01 6.98787623e-01] [1.29243263e-01 1.23193283e-02 1.98787623e-01] [6.29243263e-01 4.87680672e-01 8.01212377e-01] [3.70756737e-01 5.12319328e-01 3.01212377e-01] [3.70756737e-01 4.87680672e-01 6.98787623e-01] [6.29243263e-01 5.12319328e-01 1.98787623e-01]] cellpar = Cell([17.417558957978702, 12.32113099822762, 44.890209542844566]) forces = [[-1.30147859e-09 0.00000000e+00 0.00000000e+00] [ 1.30147859e-09 -1.13902249e-31 0.00000000e+00] [-1.30147859e-09 0.00000000e+00 0.00000000e+00] [ 1.30147859e-09 -3.03739330e-31 0.00000000e+00] [-2.86796520e-09 2.05750260e-09 5.28485086e-11] [ 2.86796520e-09 -2.05750260e-09 5.28485086e-11] [ 2.86796520e-09 2.05750260e-09 -5.28485086e-11] [-2.86796520e-09 -2.05750260e-09 -5.28485086e-11] [-2.86796520e-09 2.05750260e-09 5.28485086e-11] [ 2.86796520e-09 -2.05750260e-09 5.28485086e-11] [ 2.86796520e-09 2.05750260e-09 -5.28485086e-11] [-2.86796520e-09 -2.05750260e-09 -5.28485086e-11] [-3.62254005e-09 8.22367688e-10 4.97480969e-10] [ 3.62254005e-09 -8.22367688e-10 4.97480969e-10] [ 3.62254005e-09 8.22367688e-10 -4.97480969e-10] [-3.62254005e-09 -8.22367688e-10 -4.97480969e-10] [-3.62254005e-09 8.22367688e-10 4.97480969e-10] [ 3.62254005e-09 -8.22367688e-10 4.97480969e-10] [ 3.62254005e-09 8.22367688e-10 -4.97480969e-10] [-3.62254005e-09 -8.22367688e-10 -4.97480969e-10] [-1.72489604e-09 -8.34432968e-09 -5.34543223e-09] [ 1.72489604e-09 8.34432968e-09 -5.34543223e-09] [ 1.72489604e-09 -8.34432968e-09 5.34543223e-09] [-1.72489604e-09 8.34432968e-09 5.34543223e-09] [-1.72489604e-09 -8.34432968e-09 -5.34543223e-09] [ 1.72489604e-09 8.34432968e-09 -5.34543223e-09] [ 1.72489604e-09 -8.34432968e-09 5.34543223e-09] [-1.72489604e-09 8.34432968e-09 5.34543223e-09] [ 2.55539402e-09 7.97485464e-11 -1.60279848e-09] [-2.55539402e-09 -7.97485464e-11 -1.60279848e-09] [-2.55539402e-09 7.97485464e-11 1.60279848e-09] [ 2.55539402e-09 -7.97485464e-11 1.60279848e-09] [ 2.55539402e-09 7.97485464e-11 -1.60279848e-09] [-2.55539402e-09 -7.97485464e-11 -1.60279848e-09] [-2.55539402e-09 7.97485464e-11 1.60279848e-09] [ 2.55539402e-09 -7.97485464e-11 1.60279848e-09] [ 2.18035199e-10 -3.62143569e-09 3.97787863e-09] [-2.18035199e-10 3.62143569e-09 3.97787863e-09] [-2.18035199e-10 -3.62143569e-09 -3.97787863e-09] [ 2.18035199e-10 3.62143569e-09 -3.97787863e-09] [ 2.18035199e-10 -3.62143569e-09 3.97787863e-09] [-2.18035199e-10 3.62143569e-09 3.97787863e-09] [-2.18035199e-10 -3.62143569e-09 -3.97787863e-09] [ 2.18035199e-10 3.62143569e-09 -3.97787863e-09] [ 4.27015164e-09 -4.90071422e-10 -3.27190971e-10] [-4.27015164e-09 4.90071422e-10 -3.27190971e-10] [-4.27015164e-09 -4.90071422e-10 3.27190971e-10] [ 4.27015164e-09 4.90071422e-10 3.27190971e-10] [ 4.27015164e-09 -4.90071422e-10 -3.27190971e-10] [-4.27015164e-09 4.90071422e-10 -3.27190971e-10] [-4.27015164e-09 -4.90071422e-10 3.27190971e-10] [ 4.27015164e-09 4.90071422e-10 3.27190971e-10] [-7.78993864e-10 6.05562783e-09 1.83502230e-09] [ 7.78993864e-10 -6.05562783e-09 1.83502230e-09] [ 7.78993864e-10 6.05562783e-09 -1.83502230e-09] [-7.78993864e-10 -6.05562783e-09 -1.83502230e-09] [-7.78993864e-10 6.05562783e-09 1.83502230e-09] [ 7.78993864e-10 -6.05562783e-09 1.83502230e-09] [ 7.78993864e-10 6.05562783e-09 -1.83502230e-09] [-7.78993864e-10 -6.05562783e-09 -1.83502230e-09] [-4.23161889e-10 6.29936992e-09 -2.00629637e-09] [ 4.23161889e-10 -6.29936992e-09 -2.00629637e-09] [ 4.23161889e-10 6.29936992e-09 2.00629637e-09] [-4.23161889e-10 -6.29936992e-09 2.00629637e-09] [-4.23161889e-10 6.29936992e-09 -2.00629637e-09] [ 4.23161889e-10 -6.29936992e-09 -2.00629637e-09] [ 4.23161889e-10 6.29936992e-09 2.00629637e-09] [-4.23161889e-10 -6.29936992e-09 2.00629637e-09] [ 2.35894748e-09 -3.78017550e-10 -3.21468134e-09] [-2.35894748e-09 3.78017550e-10 -3.21468134e-09] [-2.35894748e-09 -3.78017550e-10 3.21468134e-09] [ 2.35894748e-09 3.78017550e-10 3.21468134e-09] [ 2.35894748e-09 -3.78017550e-10 -3.21468134e-09] [-2.35894748e-09 3.78017550e-10 -3.21468134e-09] [-2.35894748e-09 -3.78017550e-10 3.21468134e-09] [ 2.35894748e-09 3.78017550e-10 3.21468134e-09] [ 2.78858451e-09 -2.10093790e-10 3.60975214e-09] [-2.78858451e-09 2.10093790e-10 3.60975214e-09] [-2.78858451e-09 -2.10093790e-10 -3.60975214e-09] [ 2.78858451e-09 2.10093790e-10 -3.60975214e-09] [ 2.78858451e-09 -2.10093790e-10 3.60975214e-09] [-2.78858451e-09 2.10093790e-10 3.60975214e-09] [-2.78858451e-09 -2.10093790e-10 -3.60975214e-09] [ 2.78858451e-09 2.10093790e-10 -3.60975214e-09]] stress = [-2.19895083e-11 -1.69203892e-11 -1.64133687e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.7680641954944265 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0