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 15:46:47 -356.819523 0.299246 BFGS: 1 15:46:48 -356.848819 0.277458 BFGS: 2 15:46:48 -356.897475 0.263031 BFGS: 3 15:46:48 -356.902515 0.259805 BFGS: 4 15:46:48 -356.939041 0.231974 BFGS: 5 15:46:48 -356.960312 0.205785 BFGS: 6 15:46:50 -356.976545 0.182397 BFGS: 7 15:46:51 -356.995411 0.159471 BFGS: 8 15:46:52 -357.016565 0.137727 BFGS: 9 15:46:53 -357.038505 0.137101 BFGS: 10 15:46:55 -357.059368 0.134708 BFGS: 11 15:46:57 -357.077655 0.138206 BFGS: 12 15:46:59 -357.092576 0.135154 BFGS: 13 15:47:01 -357.104138 0.116659 BFGS: 14 15:47:02 -357.111039 0.083289 BFGS: 15 15:47:04 -357.116824 0.054233 BFGS: 16 15:47:05 -357.119876 0.067918 BFGS: 17 15:47:07 -357.122216 0.069763 BFGS: 18 15:47:08 -357.125413 0.060749 BFGS: 19 15:47:10 -357.129518 0.048080 BFGS: 20 15:47:11 -357.132824 0.041946 BFGS: 21 15:47:12 -357.134329 0.034114 BFGS: 22 15:47:14 -357.134935 0.028674 BFGS: 23 15:47:15 -357.135410 0.021895 BFGS: 24 15:47:16 -357.135820 0.012980 BFGS: 25 15:47:18 -357.136038 0.012627 BFGS: 26 15:47:20 -357.136127 0.009846 BFGS: 27 15:47:22 -357.136175 0.005877 BFGS: 28 15:47:23 -357.136207 0.003641 BFGS: 29 15:47:24 -357.136218 0.003543 BFGS: 30 15:47:25 -357.136220 0.003304 BFGS: 31 15:47:26 -357.136220 0.003168 BFGS: 32 15:47:28 -357.136221 0.002999 BFGS: 33 15:47:29 -357.136222 0.002767 BFGS: 34 15:47:30 -357.136224 0.002480 BFGS: 35 15:47:31 -357.136228 0.002458 BFGS: 36 15:47:32 -357.136235 0.003702 BFGS: 37 15:47:33 -357.136244 0.004888 BFGS: 38 15:47:34 -357.136257 0.005484 BFGS: 39 15:47:35 -357.136269 0.004519 BFGS: 40 15:47:36 -357.136278 0.002549 BFGS: 41 15:47:36 -357.136284 0.002427 BFGS: 42 15:47:37 -357.136289 0.002266 BFGS: 43 15:47:39 -357.136293 0.001759 BFGS: 44 15:47:39 -357.136296 0.001117 BFGS: 45 15:47:40 -357.136298 0.000806 BFGS: 46 15:47:40 -357.136298 0.000396 BFGS: 47 15:47:41 -357.136298 0.000132 BFGS: 48 15:47:41 -357.136298 0.000036 BFGS: 49 15:47:41 -357.136298 0.000022 BFGS: 50 15:47:41 -357.136298 0.000009 BFGS: 51 15:47:41 -357.136298 0.000004 BFGS: 52 15:47:41 -357.136298 0.000001 BFGS: 53 15:47:41 -357.136298 0.000000 BFGS: 54 15:47:42 -357.136298 0.000000 BFGS: 55 15:47:42 -357.136298 0.000000 BFGS: 56 15:47:43 -357.136298 0.000000 BFGS: 57 15:47:43 -357.136298 0.000000 BFGS: 58 15:47:43 -357.136298 0.000000 Minimization converged after 58 steps. Maximum force component: 7.114487474840779e-09 eV/Angstrom Maximum stress component: 8.072262457269079e-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 = [[0.00000000e+00 0.00000000e+00 3.18315672e-01] [0.00000000e+00 0.00000000e+00 8.18315672e-01] [2.91292982e-35 1.33559770e-37 6.81684328e-01] [2.45715442e-36 2.74000974e-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([[10.31795249625799, 7.622693330049225e-18, -2.1549241383432104e-37], [-5.158976248128995, 8.935608976800482, -7.99619757980567e-37], [1.1712412383198632e-36, 4.016927226196449e-36, 16.894220407955267]]) forces = [[ 3.39142889e-31 -1.17482543e-30 7.11448747e-09] [-1.01742867e-30 5.87412716e-31 7.11448747e-09] [-8.47857224e-31 8.81119073e-31 -7.11448747e-09] [ 1.35657156e-30 -1.69060461e-45 -7.11448747e-09] [ 4.23928612e-31 -7.34265894e-32 -3.95584050e-09] [-2.96750028e-31 4.40559537e-31 -3.95584050e-09] [-4.23928612e-31 -1.46853179e-31 3.95584050e-09] [ 4.34526827e-31 -4.58916184e-31 3.95584050e-09] [ 2.96773183e-26 -3.87001256e-10 3.92980231e-47] [ 3.35152919e-10 1.93500628e-10 -2.66487445e-47] [-3.35152919e-10 1.93500628e-10 -1.26492787e-47] [-1.40564603e-25 3.87001256e-10 -1.11059917e-30] [-3.35152919e-10 -1.93500628e-10 5.55299584e-31] [ 3.35152919e-10 -1.93500628e-10 -5.55299584e-31] [ 1.00557344e-26 -9.15391055e-11 9.29533387e-48] [ 7.92751908e-11 4.57695527e-11 8.67655599e-33] [-7.92751908e-11 4.57695527e-11 -2.99198939e-48] [-2.29804314e-26 9.15391055e-11 -9.29533387e-48] [-7.92751908e-11 -4.57695527e-11 -1.73531120e-32] [ 7.92751908e-11 -4.57695527e-11 2.99198939e-48] [ 2.03714993e-26 -1.10017410e-09 -8.83962088e-10] [ 9.52778721e-10 5.50087051e-10 -8.83962088e-10] [-9.52778721e-10 5.50087051e-10 -8.83962088e-10] [-2.03714993e-26 1.10017410e-09 -8.83962088e-10] [-9.52778721e-10 -5.50087051e-10 -8.83962088e-10] [ 9.52778721e-10 -5.50087051e-10 -8.83962088e-10] [-9.52778721e-10 -5.50087051e-10 8.83962088e-10] [ 2.16382488e-25 1.10017410e-09 8.83962088e-10] [ 9.52778721e-10 -5.50087051e-10 8.83962088e-10] [ 9.52778721e-10 5.50087051e-10 8.83962088e-10] [ 2.03714993e-26 -1.10017410e-09 8.83962088e-10] [-9.52778721e-10 5.50087051e-10 8.83962088e-10] [ 2.17526280e-25 1.50597109e-09 1.45522179e-09] [-1.30420922e-09 -7.52985546e-10 1.45522179e-09] [ 1.30420922e-09 -7.52985546e-10 1.45522179e-09] [ 4.91865407e-26 -1.50597109e-09 1.45522179e-09] [ 1.30420922e-09 7.52985546e-10 1.45522179e-09] [-1.30420922e-09 7.52985546e-10 1.45522179e-09] [ 1.30420922e-09 7.52985546e-10 -1.45522179e-09] [ 1.82542951e-25 -1.50597109e-09 -1.45522179e-09] [-1.30420922e-09 7.52985546e-10 -1.45522179e-09] [-1.30420922e-09 -7.52985546e-10 -1.45522179e-09] [-4.91865407e-26 1.50597109e-09 -1.45522179e-09] [ 1.30420922e-09 -7.52985546e-10 -1.45522179e-09] [ 4.86611386e-10 -7.93680394e-10 -1.11326521e-10] [ 4.44041690e-10 8.18258019e-10 -1.11326521e-10] [-9.30653076e-10 -2.45776252e-11 -1.11326521e-10] [-4.86611386e-10 7.93680394e-10 -1.11326521e-10] [-4.44041690e-10 -8.18258019e-10 -1.11326521e-10] [ 9.30653076e-10 2.45776252e-11 -1.11326521e-10] [-9.30653076e-10 2.45776252e-11 1.11326521e-10] [ 4.86611386e-10 7.93680394e-10 1.11326521e-10] [ 4.44041690e-10 -8.18258019e-10 1.11326521e-10] [ 9.30653076e-10 -2.45776252e-11 1.11326521e-10] [-4.86611386e-10 -7.93680394e-10 1.11326521e-10] [-4.44041690e-10 8.18258019e-10 1.11326521e-10] [-4.86611386e-10 7.93680394e-10 1.11326521e-10] [-4.44041690e-10 -8.18258019e-10 1.11326521e-10] [ 9.30653076e-10 2.45776252e-11 1.11326521e-10] [ 4.86611386e-10 -7.93680394e-10 1.11326521e-10] [ 4.44041690e-10 8.18258019e-10 1.11326521e-10] [-9.30653076e-10 -2.45776252e-11 1.11326521e-10] [ 9.30653076e-10 -2.45776252e-11 -1.11326521e-10] [-4.86611386e-10 -7.93680394e-10 -1.11326521e-10] [-4.44041690e-10 8.18258019e-10 -1.11326521e-10] [-9.30653076e-10 2.45776252e-11 -1.11326521e-10] [ 4.86611386e-10 7.93680394e-10 -1.11326521e-10] [ 4.44041690e-10 -8.18258019e-10 -1.11326521e-10]] stress = [ 1.61598813e-12 1.61598813e-12 -8.07226246e-12 -2.75569993e-34 -1.00174332e-34 -5.26847700e-28] energy per atom = -5.2520043834698225 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0