element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:40:53 -356.819523 0.2992 BFGS: 1 15:40:53 -356.848819 0.2775 BFGS: 2 15:40:53 -356.897475 0.2630 BFGS: 3 15:40:53 -356.902515 0.2598 BFGS: 4 15:40:53 -356.939041 0.2320 BFGS: 5 15:40:54 -356.960312 0.2058 BFGS: 6 15:40:54 -356.976545 0.1824 BFGS: 7 15:40:54 -356.995411 0.1595 BFGS: 8 15:40:54 -357.016565 0.1377 BFGS: 9 15:40:54 -357.038505 0.1371 BFGS: 10 15:40:54 -357.059368 0.1347 BFGS: 11 15:40:54 -357.077655 0.1382 BFGS: 12 15:40:54 -357.092576 0.1352 BFGS: 13 15:40:54 -357.104138 0.1167 BFGS: 14 15:40:54 -357.111039 0.0833 BFGS: 15 15:40:54 -357.116824 0.0542 BFGS: 16 15:40:54 -357.119876 0.0679 BFGS: 17 15:40:54 -357.122216 0.0698 BFGS: 18 15:40:54 -357.125413 0.0607 BFGS: 19 15:40:54 -357.129518 0.0481 BFGS: 20 15:40:55 -357.132824 0.0419 BFGS: 21 15:40:55 -357.134329 0.0341 BFGS: 22 15:40:55 -357.134935 0.0287 BFGS: 23 15:40:55 -357.135410 0.0219 BFGS: 24 15:40:55 -357.135820 0.0130 BFGS: 25 15:40:55 -357.136038 0.0126 BFGS: 26 15:40:55 -357.136127 0.0098 BFGS: 27 15:40:55 -357.136175 0.0059 BFGS: 28 15:40:55 -357.136207 0.0036 BFGS: 29 15:40:55 -357.136218 0.0035 BFGS: 30 15:40:55 -357.136220 0.0033 BFGS: 31 15:40:55 -357.136220 0.0032 BFGS: 32 15:40:55 -357.136221 0.0030 BFGS: 33 15:40:55 -357.136222 0.0028 BFGS: 34 15:40:55 -357.136224 0.0025 BFGS: 35 15:40:55 -357.136228 0.0025 BFGS: 36 15:40:55 -357.136235 0.0037 BFGS: 37 15:40:55 -357.136244 0.0049 BFGS: 38 15:40:55 -357.136257 0.0055 BFGS: 39 15:40:55 -357.136269 0.0045 BFGS: 40 15:40:55 -357.136278 0.0025 BFGS: 41 15:40:55 -357.136284 0.0024 BFGS: 42 15:40:55 -357.136289 0.0023 BFGS: 43 15:40:55 -357.136293 0.0018 BFGS: 44 15:40:55 -357.136296 0.0011 BFGS: 45 15:40:55 -357.136298 0.0008 BFGS: 46 15:40:55 -357.136298 0.0004 BFGS: 47 15:40:56 -357.136298 0.0001 BFGS: 48 15:40:56 -357.136298 0.0000 BFGS: 49 15:40:56 -357.136298 0.0000 BFGS: 50 15:40:56 -357.136298 0.0000 BFGS: 51 15:40:56 -357.136298 0.0000 BFGS: 52 15:40:56 -357.136298 0.0000 BFGS: 53 15:40:56 -357.136298 0.0000 BFGS: 54 15:40:56 -357.136298 0.0000 BFGS: 55 15:40:56 -357.136298 0.0000 BFGS: 56 15:40:56 -357.136298 0.0000 BFGS: 57 15:40:56 -357.136298 0.0000 BFGS: 58 15:40:56 -357.136298 0.0000 Minimization converged after 58 steps. Maximum force component: 7.114502847960225e-09 eV/Angstrom Maximum stress component: 8.072054611152818e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.45797586e-36 0.00000000e+00 3.18315672e-01] [4.11853521e-35 1.34126580e-35 8.18315672e-01] [3.28677181e-35 0.00000000e+00 6.81684328e-01] [4.91079961e-35 1.77269297e-35 1.81684328e-01] [3.33333333e-01 6.66666667e-01 3.19470353e-01] [6.66666667e-01 3.33333333e-01 8.19470353e-01] [6.66666667e-01 3.33333333e-01 6.80529647e-01] [3.33333333e-01 6.66666667e-01 1.80529647e-01] [5.33091248e-01 6.61824968e-02 2.50000000e-01] [9.33817503e-01 4.66908752e-01 2.50000000e-01] [5.33091248e-01 4.66908752e-01 2.50000000e-01] [4.66908752e-01 9.33817503e-01 7.50000000e-01] [6.61824968e-02 5.33091248e-01 7.50000000e-01] [4.66908752e-01 5.33091248e-01 7.50000000e-01] [7.97184844e-01 5.94369688e-01 2.50000000e-01] [4.05630312e-01 2.02815156e-01 2.50000000e-01] [7.97184844e-01 2.02815156e-01 2.50000000e-01] [2.02815156e-01 4.05630312e-01 7.50000000e-01] [5.94369688e-01 7.97184844e-01 7.50000000e-01] [2.02815156e-01 7.97184844e-01 7.50000000e-01] [5.42377166e-01 8.47543322e-02 6.35365885e-01] [9.15245668e-01 4.57622834e-01 6.35365885e-01] [5.42377166e-01 4.57622834e-01 6.35365885e-01] [4.57622834e-01 9.15245668e-01 1.35365885e-01] [8.47543322e-02 5.42377166e-01 1.35365885e-01] [4.57622834e-01 5.42377166e-01 1.35365885e-01] [8.47543322e-02 5.42377166e-01 3.64634115e-01] [4.57622834e-01 9.15245668e-01 3.64634115e-01] [4.57622834e-01 5.42377166e-01 3.64634115e-01] [9.15245668e-01 4.57622834e-01 8.64634115e-01] [5.42377166e-01 8.47543322e-02 8.64634115e-01] [5.42377166e-01 4.57622834e-01 8.64634115e-01] [8.76317151e-01 7.52634303e-01 1.39156863e-01] [2.47365697e-01 1.23682849e-01 1.39156863e-01] [8.76317151e-01 1.23682849e-01 1.39156863e-01] [1.23682849e-01 2.47365697e-01 6.39156863e-01] [7.52634303e-01 8.76317151e-01 6.39156863e-01] [1.23682849e-01 8.76317151e-01 6.39156863e-01] [7.52634303e-01 8.76317151e-01 8.60843137e-01] [1.23682849e-01 2.47365697e-01 8.60843137e-01] [1.23682849e-01 8.76317151e-01 8.60843137e-01] [2.47365697e-01 1.23682849e-01 3.60843137e-01] [8.76317151e-01 7.52634303e-01 3.60843137e-01] [8.76317151e-01 1.23682849e-01 3.60843137e-01] [2.79242764e-01 9.49762493e-01 6.47562118e-02] [5.02375073e-02 3.29480271e-01 6.47562118e-02] [6.70519729e-01 7.20757236e-01 6.47562118e-02] [7.20757236e-01 5.02375073e-02 5.64756212e-01] [9.49762493e-01 6.70519729e-01 5.64756212e-01] [3.29480271e-01 2.79242764e-01 5.64756212e-01] [9.49762493e-01 2.79242764e-01 9.35243788e-01] [3.29480271e-01 5.02375073e-02 9.35243788e-01] [7.20757236e-01 6.70519729e-01 9.35243788e-01] [5.02375073e-02 7.20757236e-01 4.35243788e-01] [6.70519729e-01 9.49762493e-01 4.35243788e-01] [2.79242764e-01 3.29480271e-01 4.35243788e-01] [7.20757236e-01 5.02375073e-02 9.35243788e-01] [9.49762493e-01 6.70519729e-01 9.35243788e-01] [3.29480271e-01 2.79242764e-01 9.35243788e-01] [2.79242764e-01 9.49762493e-01 4.35243788e-01] [5.02375073e-02 3.29480271e-01 4.35243788e-01] [6.70519729e-01 7.20757236e-01 4.35243788e-01] [5.02375073e-02 7.20757236e-01 6.47562118e-02] [6.70519729e-01 9.49762493e-01 6.47562118e-02] [2.79242764e-01 3.29480271e-01 6.47562118e-02] [9.49762493e-01 2.79242764e-01 5.64756212e-01] [3.29480271e-01 5.02375073e-02 5.64756212e-01] [7.20757236e-01 6.70519729e-01 5.64756212e-01]] cellpar = Cell([[10.317952496257993, 1.062946303558677e-17, 3.844691404759976e-39], [-5.1589762481289965, 8.935608976800488, 2.6799297037843118e-37], [-9.01087607037462e-37, 6.78442992344768e-37, 16.894220407955263]]) forces = [[-8.47857224e-31 8.81119073e-31 7.11450285e-09] [ 2.37400023e-30 -5.87412716e-31 7.11450285e-09] [ 1.86528589e-30 -8.81119073e-31 -7.11450285e-09] [-2.20442878e-30 2.93706358e-31 -7.11450285e-09] [ 1.69571445e-31 2.93706358e-31 -3.95583490e-09] [ 3.17946459e-31 1.10139884e-31 -3.95583490e-09] [ 2.33160736e-31 -2.56993063e-31 3.95583490e-09] [-1.69571445e-31 -2.93706358e-31 3.95583490e-09] [ 5.57085906e-26 -3.87015838e-10 -2.77649792e-31] [ 3.35165547e-10 1.93507919e-10 2.77649792e-31] [-3.35165547e-10 1.93507919e-10 2.77649792e-31] [ 1.09696146e-26 3.87015838e-10 -2.77649792e-31] [-3.35165547e-10 -1.93507919e-10 -4.16474688e-31] [ 3.35165547e-10 -1.93507919e-10 1.38824896e-31] [-2.27411090e-27 -9.15501935e-11 -1.38824896e-31] [ 7.92847933e-11 4.57750968e-11 1.41225813e-48] [-7.92847933e-11 4.57750968e-11 -4.16474688e-31] [-1.06505862e-26 9.15501935e-11 4.16474688e-31] [-7.92847933e-11 -4.57750968e-11 2.08237344e-31] [ 7.92847933e-11 -4.57750968e-11 6.94124479e-32] [ 9.19915726e-26 -1.10018663e-09 -8.83954509e-10] [ 9.52789566e-10 5.50093313e-10 -8.83954509e-10] [-9.52789566e-10 5.50093313e-10 -8.83954509e-10] [ 1.44762414e-25 1.10018663e-09 -8.83954509e-10] [-9.52789566e-10 -5.50093313e-10 -8.83954509e-10] [ 9.52789566e-10 -5.50093313e-10 -8.83954509e-10] [-9.52789566e-10 -5.50093313e-10 8.83954509e-10] [-9.19915726e-26 1.10018663e-09 8.83954509e-10] [ 9.52789566e-10 -5.50093313e-10 8.83954509e-10] [ 9.52789566e-10 5.50093313e-10 8.83954509e-10] [-1.44762414e-25 -1.10018663e-09 8.83954509e-10] [-9.52789566e-10 5.50093313e-10 8.83954509e-10] [-3.12514661e-25 1.50600391e-09 1.45520516e-09] [-1.30423765e-09 -7.53001956e-10 1.45520516e-09] [ 1.30423765e-09 -7.53001956e-10 1.45520516e-09] [ 1.05719508e-25 -1.50600391e-09 1.45520516e-09] [ 1.30423765e-09 7.53001956e-10 1.45520516e-09] [-1.30423765e-09 7.53001956e-10 1.45520516e-09] [ 1.30423765e-09 7.53001956e-10 -1.45520516e-09] [ 1.79158251e-25 -1.50600391e-09 -1.45520516e-09] [-1.30423765e-09 7.53001956e-10 -1.45520516e-09] [-1.30423765e-09 -7.53001956e-10 -1.45520516e-09] [ 2.64390889e-25 1.50600391e-09 -1.45520516e-09] [ 1.30423765e-09 -7.53001956e-10 -1.45520516e-09] [ 4.86600664e-10 -7.93661285e-10 -1.11329560e-10] [ 4.44030503e-10 8.18239179e-10 -1.11329560e-10] [-9.30631167e-10 -2.45778934e-11 -1.11329560e-10] [-4.86600664e-10 7.93661285e-10 -1.11329560e-10] [-4.44030503e-10 -8.18239179e-10 -1.11329560e-10] [ 9.30631167e-10 2.45778934e-11 -1.11329560e-10] [-9.30631167e-10 2.45778934e-11 1.11329560e-10] [ 4.86600664e-10 7.93661285e-10 1.11329560e-10] [ 4.44030503e-10 -8.18239179e-10 1.11329560e-10] [ 9.30631167e-10 -2.45778934e-11 1.11329560e-10] [-4.86600664e-10 -7.93661285e-10 1.11329560e-10] [-4.44030503e-10 8.18239179e-10 1.11329560e-10] [-4.86600664e-10 7.93661285e-10 1.11329560e-10] [-4.44030503e-10 -8.18239179e-10 1.11329560e-10] [ 9.30631167e-10 2.45778934e-11 1.11329560e-10] [ 4.86600664e-10 -7.93661285e-10 1.11329560e-10] [ 4.44030503e-10 8.18239179e-10 1.11329560e-10] [-9.30631167e-10 -2.45778934e-11 1.11329560e-10] [ 9.30631167e-10 -2.45778934e-11 -1.11329560e-10] [-4.86600664e-10 -7.93661285e-10 -1.11329560e-10] [-4.44030503e-10 8.18239179e-10 -1.11329560e-10] [-9.30631167e-10 2.45778934e-11 -1.11329560e-10] [ 4.86600664e-10 7.93661285e-10 -1.11329560e-10] [ 4.44030503e-10 -8.18239179e-10 -1.11329560e-10]] stress = [ 1.61637576e-12 1.61637576e-12 -8.07205461e-12 8.16503683e-35 -4.71408621e-35 3.60040338e-28] energy per atom = -5.252004383469815 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0