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: Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_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 14:44:58 -310.053917 0.329937 BFGS: 1 14:44:59 -310.063841 0.326753 BFGS: 2 14:44:59 -310.104044 0.300479 BFGS: 3 14:44:59 -310.114521 0.291925 BFGS: 4 14:44:59 -310.149481 0.265959 BFGS: 5 14:45:00 -310.180631 0.241675 BFGS: 6 14:45:00 -310.207580 0.218649 BFGS: 7 14:45:00 -310.230351 0.196556 BFGS: 8 14:45:00 -310.249914 0.175119 BFGS: 9 14:45:00 -310.267705 0.154126 BFGS: 10 14:45:01 -310.284971 0.133525 BFGS: 11 14:45:01 -310.302441 0.141211 BFGS: 12 14:45:01 -310.320329 0.139937 BFGS: 13 14:45:01 -310.338381 0.128615 BFGS: 14 14:45:01 -310.355849 0.105003 BFGS: 15 14:45:01 -310.371238 0.083852 BFGS: 16 14:45:01 -310.379642 0.113336 BFGS: 17 14:45:01 -310.383622 0.105986 BFGS: 18 14:45:01 -310.387579 0.069116 BFGS: 19 14:45:01 -310.389117 0.037197 BFGS: 20 14:45:02 -310.390138 0.022194 BFGS: 21 14:45:02 -310.390550 0.017239 BFGS: 22 14:45:02 -310.390682 0.013983 BFGS: 23 14:45:02 -310.390730 0.013046 BFGS: 24 14:45:02 -310.390773 0.013050 BFGS: 25 14:45:02 -310.390807 0.013818 BFGS: 26 14:45:02 -310.390828 0.014690 BFGS: 27 14:45:02 -310.390846 0.015253 BFGS: 28 14:45:02 -310.390871 0.015552 BFGS: 29 14:45:03 -310.390910 0.015382 BFGS: 30 14:45:03 -310.390971 0.014478 BFGS: 31 14:45:03 -310.391063 0.013170 BFGS: 32 14:45:03 -310.391208 0.013581 BFGS: 33 14:45:03 -310.391425 0.016511 BFGS: 34 14:45:03 -310.391677 0.016470 BFGS: 35 14:45:03 -310.391856 0.013469 BFGS: 36 14:45:03 -310.391930 0.009056 BFGS: 37 14:45:04 -310.391958 0.007343 BFGS: 38 14:45:04 -310.391975 0.005255 BFGS: 39 14:45:04 -310.391988 0.003149 BFGS: 40 14:45:04 -310.391993 0.003192 BFGS: 41 14:45:04 -310.391996 0.002259 BFGS: 42 14:45:04 -310.391997 0.000893 BFGS: 43 14:45:04 -310.391997 0.000291 BFGS: 44 14:45:04 -310.391997 0.000206 BFGS: 45 14:45:04 -310.391997 0.000101 BFGS: 46 14:45:04 -310.391997 0.000038 BFGS: 47 14:45:04 -310.391997 0.000016 BFGS: 48 14:45:04 -310.391997 0.000006 BFGS: 49 14:45:04 -310.391997 0.000002 BFGS: 50 14:45:04 -310.391997 0.000002 BFGS: 51 14:45:04 -310.391997 0.000000 BFGS: 52 14:45:05 -310.391997 0.000000 BFGS: 53 14:45:05 -310.391997 0.000000 BFGS: 54 14:45:05 -310.391997 0.000000 BFGS: 55 14:45:05 -310.391997 0.000000 BFGS: 56 14:45:05 -310.391997 0.000000 BFGS: 57 14:45:05 -310.391997 0.000000 BFGS: 58 14:45:05 -310.391997 0.000000 Minimization converged after 58 steps. Maximum force component: 8.481704220041077e-09 eV/Angstrom Maximum stress component: 4.7747874676609214e-11 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 3.18398920e-01] [1.65785446e-35 0.00000000e+00 8.18398920e-01] [0.00000000e+00 0.00000000e+00 6.81601080e-01] [0.00000000e+00 9.07642725e-35 1.81601080e-01] [3.33333333e-01 6.66666667e-01 3.19782415e-01] [6.66666667e-01 3.33333333e-01 8.19782415e-01] [6.66666667e-01 3.33333333e-01 6.80217585e-01] [3.33333333e-01 6.66666667e-01 1.80217585e-01] [5.34702032e-01 6.94040637e-02 2.50000000e-01] [9.30595936e-01 4.65297968e-01 2.50000000e-01] [5.34702032e-01 4.65297968e-01 2.50000000e-01] [4.65297968e-01 9.30595936e-01 7.50000000e-01] [6.94040637e-02 5.34702032e-01 7.50000000e-01] [4.65297968e-01 5.34702032e-01 7.50000000e-01] [7.97081383e-01 5.94162767e-01 2.50000000e-01] [4.05837233e-01 2.02918617e-01 2.50000000e-01] [7.97081383e-01 2.02918617e-01 2.50000000e-01] [2.02918617e-01 4.05837233e-01 7.50000000e-01] [5.94162767e-01 7.97081383e-01 7.50000000e-01] [2.02918617e-01 7.97081383e-01 7.50000000e-01] [5.42257488e-01 8.45149758e-02 6.34548580e-01] [9.15485024e-01 4.57742512e-01 6.34548580e-01] [5.42257488e-01 4.57742512e-01 6.34548580e-01] [4.57742512e-01 9.15485024e-01 1.34548580e-01] [8.45149758e-02 5.42257488e-01 1.34548580e-01] [4.57742512e-01 5.42257488e-01 1.34548580e-01] [8.45149758e-02 5.42257488e-01 3.65451420e-01] [4.57742512e-01 9.15485024e-01 3.65451420e-01] [4.57742512e-01 5.42257488e-01 3.65451420e-01] [9.15485024e-01 4.57742512e-01 8.65451420e-01] [5.42257488e-01 8.45149758e-02 8.65451420e-01] [5.42257488e-01 4.57742512e-01 8.65451420e-01] [8.76431179e-01 7.52862357e-01 1.38715019e-01] [2.47137643e-01 1.23568821e-01 1.38715019e-01] [8.76431179e-01 1.23568821e-01 1.38715019e-01] [1.23568821e-01 2.47137643e-01 6.38715019e-01] [7.52862357e-01 8.76431179e-01 6.38715019e-01] [1.23568821e-01 8.76431179e-01 6.38715019e-01] [7.52862357e-01 8.76431179e-01 8.61284981e-01] [1.23568821e-01 2.47137643e-01 8.61284981e-01] [1.23568821e-01 8.76431179e-01 8.61284981e-01] [2.47137643e-01 1.23568821e-01 3.61284981e-01] [8.76431179e-01 7.52862357e-01 3.61284981e-01] [8.76431179e-01 1.23568821e-01 3.61284981e-01] [2.80589077e-01 9.50377898e-01 6.44345576e-02] [4.96221021e-02 3.30211179e-01 6.44345576e-02] [6.69788821e-01 7.19410923e-01 6.44345576e-02] [7.19410923e-01 4.96221021e-02 5.64434558e-01] [9.50377898e-01 6.69788821e-01 5.64434558e-01] [3.30211179e-01 2.80589077e-01 5.64434558e-01] [9.50377898e-01 2.80589077e-01 9.35565442e-01] [3.30211179e-01 4.96221021e-02 9.35565442e-01] [7.19410923e-01 6.69788821e-01 9.35565442e-01] [4.96221021e-02 7.19410923e-01 4.35565442e-01] [6.69788821e-01 9.50377898e-01 4.35565442e-01] [2.80589077e-01 3.30211179e-01 4.35565442e-01] [7.19410923e-01 4.96221021e-02 9.35565442e-01] [9.50377898e-01 6.69788821e-01 9.35565442e-01] [3.30211179e-01 2.80589077e-01 9.35565442e-01] [2.80589077e-01 9.50377898e-01 4.35565442e-01] [4.96221021e-02 3.30211179e-01 4.35565442e-01] [6.69788821e-01 7.19410923e-01 4.35565442e-01] [4.96221021e-02 7.19410923e-01 6.44345576e-02] [6.69788821e-01 9.50377898e-01 6.44345576e-02] [2.80589077e-01 3.30211179e-01 6.44345576e-02] [9.50377898e-01 2.80589077e-01 5.64434558e-01] [3.30211179e-01 4.96221021e-02 5.64434558e-01] [7.19410923e-01 6.69788821e-01 5.64434558e-01]] cellpar = Cell([[10.322712592479819, 9.920422600459922e-18, 7.033405707561617e-39], [-5.1613562962399095, 8.939731341053045, -6.922565713625062e-38], [1.4176468939477593e-37, 3.4499982419350145e-37, 16.837391287303195]]) forces = [[ 8.48248375e-32 -4.40762785e-31 -7.25319218e-09] [-3.39299350e-31 -5.87683713e-31 -7.25319218e-09] [ 1.69649675e-31 5.87683713e-31 7.25319218e-09] [ 7.99041284e-47 5.87683713e-31 7.25319218e-09] [-3.18093141e-31 -3.67302321e-32 -8.48170422e-09] [-6.78598700e-31 -1.74443117e-46 -8.48170422e-09] [-3.39299350e-31 5.87683713e-31 8.48170422e-09] [-2.54474513e-31 4.40762785e-31 8.48170422e-09] [-3.13129206e-25 7.23860110e-09 1.03768435e-31] [-6.26881244e-09 -3.61930055e-09 3.45894785e-32] [ 6.26881244e-09 -3.61930055e-09 2.76715828e-31] [-2.20542527e-25 -7.23860110e-09 -1.38357914e-31] [ 6.26881244e-09 3.61930055e-09 -2.23313691e-47] [-6.26881244e-09 3.61930055e-09 2.76715828e-31] [-8.13760680e-25 -2.89226489e-09 2.12587710e-47] [ 2.50477487e-09 1.44613245e-09 -8.92275097e-48] [-2.50477487e-09 1.44613245e-09 -1.23360201e-47] [ 2.80088947e-25 2.89226489e-09 -2.12587710e-47] [-2.50477487e-09 -1.44613245e-09 1.38357914e-31] [ 2.50477487e-09 -1.44613245e-09 1.23360201e-47] [-5.32728741e-26 2.74491015e-09 -9.84919898e-10] [-2.37716192e-09 -1.37245508e-09 -9.84919898e-10] [ 2.37716192e-09 -1.37245508e-09 -9.84919898e-10] [ 5.32728741e-26 -2.74491015e-09 -9.84919898e-10] [ 2.37716192e-09 1.37245508e-09 -9.84919898e-10] [-2.37716192e-09 1.37245508e-09 -9.84919898e-10] [ 2.37716192e-09 1.37245508e-09 9.84919898e-10] [ 5.32728741e-26 -2.74491015e-09 9.84919898e-10] [-2.37716192e-09 1.37245508e-09 9.84919898e-10] [-2.37716192e-09 -1.37245508e-09 9.84919898e-10] [-5.32728741e-26 2.74491015e-09 9.84919898e-10] [ 2.37716192e-09 -1.37245508e-09 9.84919898e-10] [-2.08876180e-26 6.66802842e-10 2.12931920e-09] [-5.77468201e-10 -3.33401421e-10 2.12931920e-09] [ 5.77468201e-10 -3.33401421e-10 2.12931920e-09] [ 8.75965846e-26 -6.66802842e-10 2.12931920e-09] [ 5.77468201e-10 3.33401421e-10 2.12931920e-09] [-5.77468201e-10 3.33401421e-10 2.12931920e-09] [ 5.77468201e-10 3.33401421e-10 -2.12931920e-09] [ 8.75965846e-26 -6.66802842e-10 -2.12931920e-09] [-5.77468201e-10 3.33401421e-10 -2.12931920e-09] [-5.77468201e-10 -3.33401421e-10 -2.12931920e-09] [ 1.58009919e-26 6.66802842e-10 -2.12931920e-09] [ 5.77468201e-10 -3.33401421e-10 -2.12931920e-09] [-1.23828630e-09 -4.33214548e-09 -3.77774339e-09] [ 4.37089119e-09 1.09368534e-09 -3.77774339e-09] [-3.13260489e-09 3.23846014e-09 -3.77774339e-09] [ 1.23828630e-09 4.33214548e-09 -3.77774339e-09] [-4.37089119e-09 -1.09368534e-09 -3.77774339e-09] [ 3.13260489e-09 -3.23846014e-09 -3.77774339e-09] [-3.13260489e-09 -3.23846014e-09 3.77774339e-09] [-1.23828630e-09 4.33214548e-09 3.77774339e-09] [ 4.37089119e-09 -1.09368534e-09 3.77774339e-09] [ 3.13260489e-09 3.23846014e-09 3.77774339e-09] [ 1.23828630e-09 -4.33214548e-09 3.77774339e-09] [-4.37089119e-09 1.09368534e-09 3.77774339e-09] [ 1.23828630e-09 4.33214548e-09 3.77774339e-09] [-4.37089119e-09 -1.09368534e-09 3.77774339e-09] [ 3.13260489e-09 -3.23846014e-09 3.77774339e-09] [-1.23828630e-09 -4.33214548e-09 3.77774339e-09] [ 4.37089119e-09 1.09368534e-09 3.77774339e-09] [-3.13260489e-09 3.23846014e-09 3.77774339e-09] [ 3.13260489e-09 3.23846014e-09 -3.77774339e-09] [ 1.23828630e-09 -4.33214548e-09 -3.77774339e-09] [-4.37089119e-09 1.09368534e-09 -3.77774339e-09] [-3.13260489e-09 -3.23846014e-09 -3.77774339e-09] [-1.23828630e-09 4.33214548e-09 -3.77774339e-09] [ 4.37089119e-09 -1.09368534e-09 -3.77774339e-09]] stress = [-1.49935644e-11 -1.49935644e-11 -4.77478747e-11 -6.82401451e-36 3.54586195e-35 3.99608161e-27] energy per atom = -4.564588196296009 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0