element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] 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', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 09:43:36 -414.656468 0.380577 BFGS: 1 09:43:37 -414.680932 0.386553 BFGS: 2 09:43:37 -414.736898 0.401989 BFGS: 3 09:43:37 -414.754796 0.399005 BFGS: 4 09:43:37 -414.805947 0.380153 BFGS: 5 09:43:37 -414.847893 0.356784 BFGS: 6 09:43:37 -414.882902 0.332017 BFGS: 7 09:43:37 -414.912410 0.307904 BFGS: 8 09:43:38 -414.938288 0.288227 BFGS: 9 09:43:39 -414.962274 0.284147 BFGS: 10 09:43:39 -414.985489 0.278822 BFGS: 11 09:43:40 -415.008534 0.271837 BFGS: 12 09:43:42 -415.031728 0.262939 BFGS: 13 09:43:43 -415.055240 0.252098 BFGS: 14 09:43:43 -415.079133 0.239497 BFGS: 15 09:43:44 -415.103374 0.225450 BFGS: 16 09:43:45 -415.127840 0.210306 BFGS: 17 09:43:46 -415.152345 0.206832 BFGS: 18 09:43:47 -415.176649 0.211861 BFGS: 19 09:43:48 -415.200492 0.210944 BFGS: 20 09:43:49 -415.223605 0.204871 BFGS: 21 09:43:50 -415.245698 0.194310 BFGS: 22 09:43:51 -415.266458 0.179807 BFGS: 23 09:43:53 -415.285561 0.161793 BFGS: 24 09:43:54 -415.302676 0.140591 BFGS: 25 09:43:55 -415.317457 0.116381 BFGS: 26 09:43:56 -415.329519 0.089148 BFGS: 27 09:43:57 -415.338446 0.060058 BFGS: 28 09:43:57 -415.343792 0.047007 BFGS: 29 09:43:58 -415.345619 0.042386 BFGS: 30 09:43:58 -415.349729 0.034736 BFGS: 31 09:43:59 -415.351591 0.034229 BFGS: 32 09:44:01 -415.353280 0.033278 BFGS: 33 09:44:02 -415.355119 0.033224 BFGS: 34 09:44:03 -415.357510 0.044581 BFGS: 35 09:44:04 -415.359235 0.044528 BFGS: 36 09:44:04 -415.360119 0.035139 BFGS: 37 09:44:05 -415.360652 0.029774 BFGS: 38 09:44:06 -415.361187 0.029840 BFGS: 39 09:44:06 -415.361676 0.027670 BFGS: 40 09:44:07 -415.362051 0.024920 BFGS: 41 09:44:08 -415.362347 0.023277 BFGS: 42 09:44:08 -415.362600 0.023432 BFGS: 43 09:44:09 -415.362761 0.025149 BFGS: 44 09:44:10 -415.362840 0.026800 BFGS: 45 09:44:11 -415.362900 0.027838 BFGS: 46 09:44:12 -415.362994 0.028614 BFGS: 47 09:44:13 -415.363150 0.028740 BFGS: 48 09:44:14 -415.363360 0.027682 BFGS: 49 09:44:14 -415.363582 0.025593 BFGS: 50 09:44:15 -415.363812 0.023224 BFGS: 51 09:44:16 -415.364102 0.020885 BFGS: 52 09:44:17 -415.364508 0.018790 BFGS: 53 09:44:19 -415.364977 0.018370 BFGS: 54 09:44:20 -415.365356 0.017617 BFGS: 55 09:44:21 -415.365593 0.017930 BFGS: 56 09:44:22 -415.365767 0.017717 BFGS: 57 09:44:22 -415.365964 0.016615 BFGS: 58 09:44:23 -415.366234 0.018127 BFGS: 59 09:44:24 -415.366625 0.021566 BFGS: 60 09:44:24 -415.367175 0.022704 BFGS: 61 09:44:25 -415.367817 0.025674 BFGS: 62 09:44:26 -415.368316 0.020424 BFGS: 63 09:44:26 -415.368538 0.011638 BFGS: 64 09:44:27 -415.368606 0.006396 BFGS: 65 09:44:28 -415.368635 0.003927 BFGS: 66 09:44:29 -415.368655 0.003279 BFGS: 67 09:44:30 -415.368667 0.002786 BFGS: 68 09:44:30 -415.368673 0.002027 BFGS: 69 09:44:31 -415.368677 0.001796 BFGS: 70 09:44:33 -415.368680 0.001675 BFGS: 71 09:44:33 -415.368681 0.001700 BFGS: 72 09:44:34 -415.368682 0.001685 BFGS: 73 09:44:35 -415.368682 0.001642 BFGS: 74 09:44:35 -415.368682 0.001594 BFGS: 75 09:44:36 -415.368682 0.001609 BFGS: 76 09:44:37 -415.368683 0.001584 BFGS: 77 09:44:37 -415.368684 0.001501 BFGS: 78 09:44:38 -415.368685 0.001400 BFGS: 79 09:44:38 -415.368689 0.001991 BFGS: 80 09:44:39 -415.368695 0.002831 BFGS: 81 09:44:39 -415.368704 0.002964 BFGS: 82 09:44:40 -415.368712 0.002726 BFGS: 83 09:44:41 -415.368717 0.001923 BFGS: 84 09:44:42 -415.368718 0.001002 BFGS: 85 09:44:42 -415.368719 0.000840 BFGS: 86 09:44:43 -415.368720 0.000509 BFGS: 87 09:44:44 -415.368720 0.000250 BFGS: 88 09:44:45 -415.368720 0.000113 BFGS: 89 09:44:46 -415.368720 0.000041 BFGS: 90 09:44:47 -415.368720 0.000018 BFGS: 91 09:44:47 -415.368720 0.000005 BFGS: 92 09:44:48 -415.368720 0.000003 BFGS: 93 09:44:49 -415.368720 0.000001 BFGS: 94 09:44:50 -415.368720 0.000001 BFGS: 95 09:44:51 -415.368720 0.000000 BFGS: 96 09:44:51 -415.368720 0.000000 BFGS: 97 09:44:51 -415.368720 0.000000 BFGS: 98 09:44:52 -415.368720 0.000000 BFGS: 99 09:44:52 -415.368720 0.000000 BFGS: 100 09:44:53 -415.368720 0.000000 Minimization converged after 100 steps. Maximum force component: 5.882739945346771e-09 eV/Angstrom Maximum stress component: 5.153067427844374e-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', '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 = [[1.21950192e-35 1.42158306e-01 2.50000000e-01] [2.95474726e-36 8.57841694e-01 7.50000000e-01] [5.00000000e-01 6.42158306e-01 2.50000000e-01] [5.00000000e-01 3.57841694e-01 7.50000000e-01] [3.98343975e-01 1.38122874e-16 1.34203865e-36] [6.01656025e-01 1.38122874e-16 5.00000000e-01] [8.98343975e-01 5.00000000e-01 1.10285230e-36] [1.01656025e-01 5.00000000e-01 5.00000000e-01] [6.01656025e-01 1.38122874e-16 0.00000000e+00] [3.98343975e-01 1.38122874e-16 5.00000000e-01] [1.01656025e-01 5.00000000e-01 0.00000000e+00] [8.98343975e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.55654746e-01 5.57540977e-01] [4.34479242e-37 2.44345254e-01 5.75409772e-02] [0.00000000e+00 7.55654746e-01 9.42459023e-01] [1.05493040e-36 2.44345254e-01 4.42459023e-01] [5.00000000e-01 2.55654746e-01 5.57540977e-01] [5.00000000e-01 7.44345254e-01 5.75409772e-02] [5.00000000e-01 2.55654746e-01 9.42459023e-01] [5.00000000e-01 7.44345254e-01 4.42459023e-01] [0.00000000e+00 5.83432927e-01 6.30762167e-01] [3.68442822e-37 4.16567073e-01 1.30762167e-01] [0.00000000e+00 5.83432927e-01 8.69237833e-01] [2.32081823e-36 4.16567073e-01 3.69237833e-01] [5.00000000e-01 8.34329269e-02 6.30762167e-01] [5.00000000e-01 9.16567073e-01 1.30762167e-01] [5.00000000e-01 8.34329269e-02 8.69237833e-01] [5.00000000e-01 9.16567073e-01 3.69237833e-01] [1.17950672e-01 4.42148259e-02 2.50000000e-01] [8.82049328e-01 9.55785174e-01 7.50000000e-01] [8.82049328e-01 4.42148259e-02 2.50000000e-01] [1.17950672e-01 9.55785174e-01 7.50000000e-01] [6.17950672e-01 5.44214826e-01 2.50000000e-01] [3.82049328e-01 4.55785174e-01 7.50000000e-01] [3.82049328e-01 5.44214826e-01 2.50000000e-01] [6.17950672e-01 4.55785174e-01 7.50000000e-01] [4.29020805e-01 3.72527063e-01 2.50000000e-01] [5.70979195e-01 6.27472937e-01 7.50000000e-01] [5.70979195e-01 3.72527063e-01 2.50000000e-01] [4.29020805e-01 6.27472937e-01 7.50000000e-01] [9.29020805e-01 8.72527063e-01 2.50000000e-01] [7.09791945e-02 1.27472937e-01 7.50000000e-01] [7.09791945e-02 8.72527063e-01 2.50000000e-01] [9.29020805e-01 1.27472937e-01 7.50000000e-01] [6.20449021e-01 2.88469524e-01 4.40001248e-01] [3.79550979e-01 7.11530476e-01 9.40001248e-01] [3.79550979e-01 2.88469524e-01 5.99987519e-02] [6.20449021e-01 7.11530476e-01 5.59998752e-01] [1.20449021e-01 7.88469524e-01 4.40001248e-01] [8.79550979e-01 2.11530476e-01 9.40001248e-01] [8.79550979e-01 7.88469524e-01 5.99987519e-02] [1.20449021e-01 2.11530476e-01 5.59998752e-01] [3.79550979e-01 7.11530476e-01 5.59998752e-01] [6.20449021e-01 2.88469524e-01 5.99987519e-02] [6.20449021e-01 7.11530476e-01 9.40001248e-01] [3.79550979e-01 2.88469524e-01 4.40001248e-01] [8.79550979e-01 2.11530476e-01 5.59998752e-01] [1.20449021e-01 7.88469524e-01 5.99987519e-02] [1.20449021e-01 2.11530476e-01 9.40001248e-01] [8.79550979e-01 7.88469524e-01 4.40001248e-01] [6.74865651e-01 1.24573340e-01 3.72555981e-01] [3.25134349e-01 8.75426660e-01 8.72555981e-01] [3.25134349e-01 1.24573340e-01 1.27444019e-01] [6.74865651e-01 8.75426660e-01 6.27444019e-01] [1.74865651e-01 6.24573340e-01 3.72555981e-01] [8.25134349e-01 3.75426660e-01 8.72555981e-01] [8.25134349e-01 6.24573340e-01 1.27444019e-01] [1.74865651e-01 3.75426660e-01 6.27444019e-01] [3.25134349e-01 8.75426660e-01 6.27444019e-01] [6.74865651e-01 1.24573340e-01 1.27444019e-01] [6.74865651e-01 8.75426660e-01 8.72555981e-01] [3.25134349e-01 1.24573340e-01 3.72555981e-01] [8.25134349e-01 3.75426660e-01 6.27444019e-01] [1.74865651e-01 6.24573340e-01 1.27444019e-01] [1.74865651e-01 3.75426660e-01 8.72555981e-01] [8.25134349e-01 6.24573340e-01 3.72555981e-01] [8.05480007e-01 8.14656861e-02 4.42623857e-01] [1.94519993e-01 9.18534314e-01 9.42623857e-01] [1.94519993e-01 8.14656861e-02 5.73761434e-02] [8.05480007e-01 9.18534314e-01 5.57376143e-01] [3.05480007e-01 5.81465686e-01 4.42623857e-01] [6.94519993e-01 4.18534314e-01 9.42623857e-01] [6.94519993e-01 5.81465686e-01 5.73761434e-02] [3.05480007e-01 4.18534314e-01 5.57376143e-01] [1.94519993e-01 9.18534314e-01 5.57376143e-01] [8.05480007e-01 8.14656861e-02 5.73761434e-02] [8.05480007e-01 9.18534314e-01 9.42623857e-01] [1.94519993e-01 8.14656861e-02 4.42623857e-01] [6.94519993e-01 4.18534314e-01 5.57376143e-01] [3.05480007e-01 5.81465686e-01 5.73761434e-02] [3.05480007e-01 4.18534314e-01 9.42623857e-01] [6.94519993e-01 5.81465686e-01 4.42623857e-01]] cellpar = Cell([[16.544685876889233, -3.019432058782501e-37, 0.0], [-4.0236904866163585e-37, 12.764925568608973, 0.0], [0.0, 0.0, 9.883724871168544]]) forces = [[-8.28289874e-47 2.62770177e-09 0.00000000e+00] [ 8.28289874e-47 -2.62770177e-09 0.00000000e+00] [-8.28289874e-47 2.62770177e-09 0.00000000e+00] [ 8.28289874e-47 -2.62770177e-09 0.00000000e+00] [-9.65146428e-10 1.76140792e-47 0.00000000e+00] [ 9.65146428e-10 1.57339855e-31 0.00000000e+00] [-9.65146428e-10 1.76140792e-47 0.00000000e+00] [ 9.65146428e-10 1.57339855e-31 0.00000000e+00] [ 9.65146428e-10 7.86699276e-32 0.00000000e+00] [-9.65146428e-10 1.76140792e-47 0.00000000e+00] [ 9.65146428e-10 -1.76140792e-47 0.00000000e+00] [-9.65146428e-10 1.76140792e-47 0.00000000e+00] [-1.04844968e-46 3.32614602e-09 -3.46162110e-09] [ 1.04844968e-46 -3.32614602e-09 -3.46162110e-09] [ 4.07857996e-31 3.32614602e-09 3.46162110e-09] [-4.07857996e-31 -3.32614602e-09 3.46162110e-09] [-1.04844968e-46 3.32614602e-09 -3.46162110e-09] [ 1.04844968e-46 -3.32614602e-09 -3.46162110e-09] [ 4.07857996e-31 3.32614602e-09 3.46162110e-09] [-4.07857996e-31 -3.32614602e-09 3.46162110e-09] [ 2.54911248e-32 -3.79424744e-09 1.92027645e-09] [-2.54911248e-32 3.79424744e-09 1.92027645e-09] [ 1.19600206e-46 -3.79424744e-09 -1.92027645e-09] [-1.19600206e-46 3.79424744e-09 -1.92027645e-09] [ 1.19600206e-46 -3.79424744e-09 1.92027645e-09] [-1.19600206e-46 3.79424744e-09 1.92027645e-09] [ 1.19600206e-46 -3.79424744e-09 -1.92027645e-09] [-1.19600206e-46 3.79424744e-09 -1.92027645e-09] [ 4.32834064e-09 -2.34189742e-09 0.00000000e+00] [-4.32834064e-09 2.34189742e-09 -1.21826315e-31] [-4.32834064e-09 -2.34189742e-09 0.00000000e+00] [ 4.32834064e-09 2.34189742e-09 2.43652630e-31] [ 4.32834064e-09 -2.34189742e-09 0.00000000e+00] [-4.32834064e-09 2.34189742e-09 1.21826315e-31] [-4.32834064e-09 -2.34189742e-09 0.00000000e+00] [ 4.32834064e-09 2.34189742e-09 -1.21826315e-31] [ 5.88273995e-09 2.07334679e-09 -4.87305259e-31] [-5.88273995e-09 -2.07334679e-09 6.09131574e-31] [-5.88273995e-09 2.07334679e-09 -4.87305259e-31] [ 5.88273995e-09 -2.07334679e-09 2.28424340e-31] [ 5.88273995e-09 2.07334679e-09 -4.87305259e-31] [-5.88273995e-09 -2.07334679e-09 7.00501310e-31] [-5.88273995e-09 2.07334679e-09 -4.87305259e-31] [ 5.88273995e-09 -2.07334679e-09 2.43652630e-31] [ 2.73284093e-09 3.82669145e-09 5.39426500e-09] [-2.73284093e-09 -3.82669145e-09 5.39426500e-09] [-2.73284093e-09 3.82669145e-09 -5.39426500e-09] [ 2.73284093e-09 -3.82669145e-09 -5.39426500e-09] [ 2.73284093e-09 3.82669145e-09 5.39426500e-09] [-2.73284093e-09 -3.82669145e-09 5.39426500e-09] [-2.73284093e-09 3.82669145e-09 -5.39426500e-09] [ 2.73284093e-09 -3.82669145e-09 -5.39426500e-09] [-2.73284093e-09 -3.82669145e-09 -5.39426500e-09] [ 2.73284093e-09 3.82669145e-09 -5.39426500e-09] [ 2.73284093e-09 -3.82669145e-09 5.39426500e-09] [-2.73284093e-09 3.82669145e-09 5.39426500e-09] [-2.73284093e-09 -3.82669145e-09 -5.39426500e-09] [ 2.73284093e-09 3.82669145e-09 -5.39426500e-09] [ 2.73284093e-09 -3.82669145e-09 5.39426500e-09] [-2.73284093e-09 3.82669145e-09 5.39426500e-09] [-2.39265710e-09 -2.06455275e-09 -4.78421259e-09] [ 2.39265710e-09 2.06455275e-09 -4.78421259e-09] [ 2.39265710e-09 -2.06455275e-09 4.78421259e-09] [-2.39265710e-09 2.06455275e-09 4.78421259e-09] [-2.39265710e-09 -2.06455275e-09 -4.78421259e-09] [ 2.39265710e-09 2.06455275e-09 -4.78421259e-09] [ 2.39265710e-09 -2.06455275e-09 4.78421259e-09] [-2.39265710e-09 2.06455275e-09 4.78421259e-09] [ 2.39265710e-09 2.06455275e-09 4.78421259e-09] [-2.39265710e-09 -2.06455275e-09 4.78421259e-09] [-2.39265710e-09 2.06455275e-09 -4.78421259e-09] [ 2.39265710e-09 -2.06455275e-09 -4.78421259e-09] [ 2.39265710e-09 2.06455275e-09 4.78421259e-09] [-2.39265710e-09 -2.06455275e-09 4.78421259e-09] [-2.39265710e-09 2.06455275e-09 -4.78421259e-09] [ 2.39265710e-09 -2.06455275e-09 -4.78421259e-09] [ 5.68178663e-09 5.83062103e-09 1.20097718e-09] [-5.68178663e-09 -5.83062103e-09 1.20097718e-09] [-5.68178663e-09 5.83062103e-09 -1.20097718e-09] [ 5.68178663e-09 -5.83062103e-09 -1.20097718e-09] [ 5.68178663e-09 5.83062103e-09 1.20097718e-09] [-5.68178663e-09 -5.83062103e-09 1.20097718e-09] [-5.68178663e-09 5.83062103e-09 -1.20097718e-09] [ 5.68178663e-09 -5.83062103e-09 -1.20097718e-09] [-5.68178663e-09 -5.83062103e-09 -1.20097718e-09] [ 5.68178663e-09 5.83062103e-09 -1.20097718e-09] [ 5.68178663e-09 -5.83062103e-09 1.20097718e-09] [-5.68178663e-09 5.83062103e-09 1.20097718e-09] [-5.68178663e-09 -5.83062103e-09 -1.20097718e-09] [ 5.68178663e-09 5.83062103e-09 -1.20097718e-09] [ 5.68178663e-09 -5.83062103e-09 1.20097718e-09] [-5.68178663e-09 5.83062103e-09 1.20097718e-09]] stress = [ 7.82140312e-12 -5.15306743e-11 -1.71163965e-11 0.00000000e+00 0.00000000e+00 1.21346443e-48] energy per atom = -4.51487739347536 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0