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 15:38:36 -310.053917 0.3299 BFGS: 1 15:38:37 -310.063841 0.3268 BFGS: 2 15:38:38 -310.104044 0.3005 BFGS: 3 15:38:39 -310.114521 0.2919 BFGS: 4 15:38:39 -310.149481 0.2660 BFGS: 5 15:38:39 -310.180631 0.2417 BFGS: 6 15:38:40 -310.207580 0.2186 BFGS: 7 15:38:40 -310.230351 0.1966 BFGS: 8 15:38:40 -310.249914 0.1751 BFGS: 9 15:38:41 -310.267705 0.1541 BFGS: 10 15:38:41 -310.284971 0.1335 BFGS: 11 15:38:41 -310.302441 0.1412 BFGS: 12 15:38:41 -310.320329 0.1399 BFGS: 13 15:38:42 -310.338381 0.1286 BFGS: 14 15:38:42 -310.355849 0.1050 BFGS: 15 15:38:42 -310.371238 0.0839 BFGS: 16 15:38:42 -310.379642 0.1133 BFGS: 17 15:38:42 -310.383622 0.1060 BFGS: 18 15:38:42 -310.387579 0.0691 BFGS: 19 15:38:43 -310.389117 0.0372 BFGS: 20 15:38:43 -310.390138 0.0222 BFGS: 21 15:38:43 -310.390550 0.0172 BFGS: 22 15:38:43 -310.390682 0.0140 BFGS: 23 15:38:43 -310.390730 0.0130 BFGS: 24 15:38:44 -310.390773 0.0130 BFGS: 25 15:38:44 -310.390807 0.0138 BFGS: 26 15:38:44 -310.390828 0.0147 BFGS: 27 15:38:44 -310.390846 0.0153 BFGS: 28 15:38:44 -310.390871 0.0156 BFGS: 29 15:38:44 -310.390910 0.0154 BFGS: 30 15:38:45 -310.390971 0.0145 BFGS: 31 15:38:45 -310.391063 0.0132 BFGS: 32 15:38:45 -310.391208 0.0136 BFGS: 33 15:38:45 -310.391425 0.0165 BFGS: 34 15:38:45 -310.391677 0.0165 BFGS: 35 15:38:45 -310.391856 0.0135 BFGS: 36 15:38:45 -310.391930 0.0091 BFGS: 37 15:38:45 -310.391958 0.0073 BFGS: 38 15:38:46 -310.391975 0.0053 BFGS: 39 15:38:46 -310.391988 0.0031 BFGS: 40 15:38:46 -310.391993 0.0032 BFGS: 41 15:38:46 -310.391996 0.0023 BFGS: 42 15:38:46 -310.391997 0.0009 BFGS: 43 15:38:46 -310.391997 0.0003 BFGS: 44 15:38:46 -310.391997 0.0002 BFGS: 45 15:38:46 -310.391997 0.0001 BFGS: 46 15:38:47 -310.391997 0.0000 BFGS: 47 15:38:47 -310.391997 0.0000 BFGS: 48 15:38:47 -310.391997 0.0000 BFGS: 49 15:38:47 -310.391997 0.0000 BFGS: 50 15:38:47 -310.391997 0.0000 BFGS: 51 15:38:47 -310.391997 0.0000 BFGS: 52 15:38:47 -310.391997 0.0000 BFGS: 53 15:38:47 -310.391997 0.0000 BFGS: 54 15:38:47 -310.391997 0.0000 BFGS: 55 15:38:48 -310.391997 0.0000 BFGS: 56 15:38:48 -310.391997 0.0000 BFGS: 57 15:38:48 -310.391997 0.0000 BFGS: 58 15:38:48 -310.391997 0.0000 Minimization converged after 58 steps. Maximum force component: 8.481706304745014e-09 eV/Angstrom Maximum stress component: 4.774779021982022e-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] [0.00000000e+00 4.40591134e-35 8.18398920e-01] [0.00000000e+00 3.74322994e-35 6.81601080e-01] [4.12485084e-36 1.50647789e-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([[10.322712592479823, 1.0704071766930136e-17, -4.005395853861048e-38], [-5.161356296239911, 8.939731341053053, -4.231808288518995e-37], [4.141910368282236e-37, 2.7824631007692492e-37, 16.837391287303188]]) forces = [[ 3.39299350e-31 -1.19510240e-46 -7.25315872e-09] [-1.27237256e-31 2.20381392e-31 -7.25315872e-09] [-1.69649675e-31 -2.93841857e-31 7.25315872e-09] [ 8.48248375e-32 -1.46920928e-31 7.25315872e-09] [ 5.93773863e-31 1.46920928e-31 -8.48170630e-09] [-5.93773863e-31 -1.46920928e-31 -8.48170630e-09] [-2.54474513e-31 4.40762785e-31 8.48170630e-09] [ 1.69649675e-31 -2.93841857e-31 8.48170630e-09] [-2.38202785e-25 7.23858269e-09 6.91789569e-32] [-6.26879650e-09 -3.61929135e-09 -6.91789569e-32] [ 6.26879650e-09 -3.61929135e-09 1.55110675e-46] [-8.29140681e-25 -7.23858269e-09 -1.38357914e-31] [ 6.26879650e-09 3.61929135e-09 -1.38357914e-31] [-6.26879650e-09 3.61929135e-09 1.38357914e-31] [-5.06572035e-25 -2.89224427e-09 -2.07536871e-31] [ 2.50475701e-09 1.44612214e-09 1.38357914e-31] [-2.50475701e-09 1.44612214e-09 -6.91789569e-32] [ 5.06572035e-25 2.89224427e-09 1.38357914e-31] [-2.50475701e-09 -1.44612214e-09 -1.38357914e-31] [ 2.50475701e-09 -1.44612214e-09 1.38357914e-31] [ 3.01236511e-25 2.74490587e-09 -9.84917420e-10] [-2.37715822e-09 -1.37245294e-09 -9.84917420e-10] [ 2.37715822e-09 -1.37245294e-09 -9.84917420e-10] [-3.44006445e-26 -2.74490587e-09 -9.84917420e-10] [ 2.37715822e-09 1.37245294e-09 -9.84917420e-10] [-2.37715822e-09 1.37245294e-09 -9.84917420e-10] [ 2.37715822e-09 1.37245294e-09 9.84917420e-10] [-3.01236511e-25 -2.74490587e-09 9.84917420e-10] [-2.37715822e-09 1.37245294e-09 9.84917420e-10] [-2.37715822e-09 -1.37245294e-09 9.84917420e-10] [ 3.01236511e-25 2.74490587e-09 9.84917420e-10] [ 2.37715822e-09 -1.37245294e-09 9.84917420e-10] [-7.17645324e-26 6.66820097e-10 2.12932966e-09] [-5.77483144e-10 -3.33410049e-10 2.12932966e-09] [ 5.77483144e-10 -3.33410049e-10 2.12932966e-09] [ 7.17645324e-26 -6.66820097e-10 2.12932966e-09] [ 5.77483144e-10 3.33410049e-10 2.12932966e-09] [-5.77483144e-10 3.33410049e-10 2.12932966e-09] [ 5.77483144e-10 3.33410049e-10 -2.12932966e-09] [ 5.05556577e-27 -6.66820097e-10 -2.12932966e-09] [-5.77483144e-10 3.33410049e-10 -2.12932966e-09] [-5.77483144e-10 -3.33410049e-10 -2.12932966e-09] [-7.17645324e-26 6.66820097e-10 -2.12932966e-09] [ 5.77483144e-10 -3.33410049e-10 -2.12932966e-09] [-1.23828863e-09 -4.33214416e-09 -3.77771132e-09] [ 4.37089121e-09 1.09368267e-09 -3.77771132e-09] [-3.13260258e-09 3.23846149e-09 -3.77771132e-09] [ 1.23828863e-09 4.33214416e-09 -3.77771132e-09] [-4.37089121e-09 -1.09368267e-09 -3.77771132e-09] [ 3.13260258e-09 -3.23846149e-09 -3.77771132e-09] [-3.13260258e-09 -3.23846149e-09 3.77771132e-09] [-1.23828863e-09 4.33214416e-09 3.77771132e-09] [ 4.37089121e-09 -1.09368267e-09 3.77771132e-09] [ 3.13260258e-09 3.23846149e-09 3.77771132e-09] [ 1.23828863e-09 -4.33214416e-09 3.77771132e-09] [-4.37089121e-09 1.09368267e-09 3.77771132e-09] [ 1.23828863e-09 4.33214416e-09 3.77771132e-09] [-4.37089121e-09 -1.09368267e-09 3.77771132e-09] [ 3.13260258e-09 -3.23846149e-09 3.77771132e-09] [-1.23828863e-09 -4.33214416e-09 3.77771132e-09] [ 4.37089121e-09 1.09368267e-09 3.77771132e-09] [-3.13260258e-09 3.23846149e-09 3.77771132e-09] [ 3.13260258e-09 3.23846149e-09 -3.77771132e-09] [ 1.23828863e-09 -4.33214416e-09 -3.77771132e-09] [-4.37089121e-09 1.09368267e-09 -3.77771132e-09] [-3.13260258e-09 -3.23846149e-09 -3.77771132e-09] [-1.23828863e-09 4.33214416e-09 -3.77771132e-09] [ 4.37089121e-09 -1.09368267e-09 -3.77771132e-09]] stress = [-1.49929087e-11 -1.49929087e-11 -4.77477902e-11 -4.36736928e-34 9.95329336e-48 2.25864831e-27] energy per atom = -4.564588196296008 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0