element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 10:54:32 -258.393047 0.458301 BFGS: 1 10:54:33 -258.429986 0.316622 BFGS: 2 10:54:33 -258.469116 0.197508 BFGS: 3 10:54:34 -258.471443 0.195521 BFGS: 4 10:54:34 -258.488803 0.169752 BFGS: 5 10:54:34 -258.494686 0.158165 BFGS: 6 10:54:34 -258.507976 0.128518 BFGS: 7 10:54:35 -258.515835 0.105677 BFGS: 8 10:54:35 -258.520957 0.092582 BFGS: 9 10:54:36 -258.527746 0.112867 BFGS: 10 10:54:36 -258.535393 0.126709 BFGS: 11 10:54:37 -258.542298 0.097481 BFGS: 12 10:54:37 -258.546197 0.065508 BFGS: 13 10:54:38 -258.548351 0.058865 BFGS: 14 10:54:38 -258.550078 0.056471 BFGS: 15 10:54:39 -258.551480 0.050338 BFGS: 16 10:54:39 -258.552458 0.047518 BFGS: 17 10:54:40 -258.553372 0.048822 BFGS: 18 10:54:40 -258.554440 0.047425 BFGS: 19 10:54:41 -258.555360 0.033327 BFGS: 20 10:54:41 -258.555765 0.023951 BFGS: 21 10:54:42 -258.555859 0.023544 BFGS: 22 10:54:42 -258.555898 0.023513 BFGS: 23 10:54:43 -258.555952 0.023384 BFGS: 24 10:54:44 -258.556009 0.023048 BFGS: 25 10:54:44 -258.556062 0.022553 BFGS: 26 10:54:45 -258.556118 0.021964 BFGS: 27 10:54:45 -258.556209 0.021030 BFGS: 28 10:54:46 -258.556380 0.019313 BFGS: 29 10:54:46 -258.556666 0.023819 BFGS: 30 10:54:47 -258.557023 0.027885 BFGS: 31 10:54:47 -258.557315 0.022908 BFGS: 32 10:54:48 -258.557485 0.012629 BFGS: 33 10:54:48 -258.557588 0.011279 BFGS: 34 10:54:49 -258.557673 0.013048 BFGS: 35 10:54:49 -258.557746 0.011729 BFGS: 36 10:54:50 -258.557808 0.010800 BFGS: 37 10:54:51 -258.557869 0.015571 BFGS: 38 10:54:51 -258.557933 0.020535 BFGS: 39 10:54:52 -258.557990 0.019473 BFGS: 40 10:54:53 -258.558025 0.012683 BFGS: 41 10:54:53 -258.558041 0.005600 BFGS: 42 10:54:54 -258.558048 0.004825 BFGS: 43 10:54:54 -258.558053 0.004087 BFGS: 44 10:54:55 -258.558056 0.002355 BFGS: 45 10:54:55 -258.558058 0.001667 BFGS: 46 10:54:56 -258.558059 0.001231 BFGS: 47 10:54:56 -258.558059 0.000670 BFGS: 48 10:54:57 -258.558059 0.000256 BFGS: 49 10:54:57 -258.558059 0.000154 BFGS: 50 10:54:58 -258.558059 0.000115 BFGS: 51 10:54:59 -258.558059 0.000058 BFGS: 52 10:54:59 -258.558059 0.000022 BFGS: 53 10:55:00 -258.558059 0.000013 BFGS: 54 10:55:00 -258.558059 0.000010 BFGS: 55 10:55:00 -258.558059 0.000005 BFGS: 56 10:55:01 -258.558059 0.000002 BFGS: 57 10:55:02 -258.558059 0.000001 BFGS: 58 10:55:02 -258.558059 0.000000 BFGS: 59 10:55:02 -258.558059 0.000000 BFGS: 60 10:55:03 -258.558059 0.000000 BFGS: 61 10:55:03 -258.558059 0.000000 BFGS: 62 10:55:04 -258.558059 0.000000 BFGS: 63 10:55:04 -258.558059 0.000000 BFGS: 64 10:55:05 -258.558059 0.000000 BFGS: 65 10:55:05 -258.558059 0.000000 BFGS: 66 10:55:06 -258.558059 0.000000 BFGS: 67 10:55:06 -258.558059 0.000000 BFGS: 68 10:55:07 -258.558059 0.000000 BFGS: 69 10:55:07 -258.558059 0.000000 Minimization converged after 69 steps. Maximum force component: 8.158446564154874e-09 eV/Angstrom Maximum stress component: 2.915749084097919e-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'] basis = [[3.33333330e-01 6.66666670e-01 4.27619811e-01] [6.66666663e-01 3.33333337e-01 5.72380189e-01] [3.33333330e-01 6.66666670e-01 5.71524564e-01] [6.66666663e-01 3.33333337e-01 4.28475436e-01] [1.33624419e-01 8.66375581e-01 4.99820943e-01] [1.33624419e-01 2.67248848e-01 4.99820943e-01] [7.32751152e-01 8.66375581e-01 4.99820943e-01] [8.66375574e-01 1.33624426e-01 5.00179057e-01] [2.67248842e-01 1.33624426e-01 5.00179057e-01] [8.66375574e-01 7.32751158e-01 5.00179057e-01] [2.08463652e-01 7.91536348e-01 6.21785921e-01] [2.08463652e-01 4.16927314e-01 6.21785921e-01] [5.83072686e-01 7.91536348e-01 6.21785921e-01] [7.91536341e-01 2.08463659e-01 3.78214079e-01] [4.16927307e-01 2.08463659e-01 3.78214079e-01] [7.91536341e-01 5.83072693e-01 3.78214079e-01] [2.08286410e-01 7.91713590e-01 3.77622006e-01] [2.08286410e-01 4.16572830e-01 3.77622006e-01] [5.83427170e-01 7.91713590e-01 3.77622006e-01] [7.91713583e-01 2.08286417e-01 6.22377994e-01] [4.16572823e-01 2.08286417e-01 6.22377994e-01] [7.91713583e-01 5.83427177e-01 6.22377994e-01] [6.20054533e-01 5.25767588e-04 2.95159814e-01] [9.99474232e-01 6.19528775e-01 2.95159814e-01] [3.80471225e-01 3.79945467e-01 2.95159814e-01] [5.25760921e-04 6.20054539e-01 7.04840186e-01] [6.19528768e-01 9.99474239e-01 7.04840186e-01] [3.79945461e-01 3.80471232e-01 7.04840186e-01] [3.79945461e-01 9.99474239e-01 7.04840186e-01] [5.25760921e-04 3.80471232e-01 7.04840186e-01] [6.19528768e-01 6.20054539e-01 7.04840186e-01] [9.99474232e-01 3.79945467e-01 2.95159814e-01] [3.80471225e-01 5.25767588e-04 2.95159814e-01] [6.20054533e-01 6.19528775e-01 2.95159814e-01] [7.56133964e-01 7.54197835e-01 1.73853351e-01] [2.45802165e-01 1.93613935e-03 1.73853351e-01] [9.98063861e-01 2.43866036e-01 1.73853351e-01] [7.54197828e-01 7.56133971e-01 8.26146649e-01] [1.93613268e-03 2.45802172e-01 8.26146649e-01] [2.43866029e-01 9.98063867e-01 8.26146649e-01] [2.43866029e-01 2.45802172e-01 8.26146649e-01] [7.54197828e-01 9.98063867e-01 8.26146649e-01] [1.93613268e-03 7.56133971e-01 8.26146649e-01] [2.45802165e-01 2.43866036e-01 1.73853351e-01] [9.98063861e-01 7.54197835e-01 1.73853351e-01] [7.56133964e-01 1.93613935e-03 1.73853351e-01] [5.78698862e-01 9.11672910e-01 5.77843288e-02] [8.83270899e-02 6.67025962e-01 5.77843288e-02] [3.32974038e-01 4.21301138e-01 5.77843288e-02] [9.11672903e-01 5.78698868e-01 9.42215671e-01] [6.67025955e-01 8.83270966e-02 9.42215671e-01] [4.21301132e-01 3.32974045e-01 9.42215671e-01] [4.21301132e-01 8.83270966e-02 9.42215671e-01] [9.11672903e-01 3.32974045e-01 9.42215671e-01] [6.67025955e-01 5.78698868e-01 9.42215671e-01] [8.83270899e-02 4.21301138e-01 5.77843288e-02] [3.32974038e-01 9.11672910e-01 5.77843288e-02] [5.78698862e-01 6.67025962e-01 5.77843288e-02]] cellpar = Cell([[9.943710220001584, 6.421732859884697e-18, -2.938468869529529e-38], [-4.971855110000792, 8.61150565839232, 3.3061320358382685e-37], [-1.3132241162427636e-36, 3.885417813215636e-38, 16.101462882808825]]) forces = [[-9.09028877e-31 2.83053340e-31 -2.82475499e-09] [ 1.30736737e-30 -1.13221336e-30 2.82475499e-09] [ 1.47078830e-30 -1.87371671e-47 -8.15844656e-09] [-3.26841844e-31 5.66106679e-31 8.15844656e-09] [-4.69294608e-09 2.70947368e-09 -6.52198474e-09] [-1.61760005e-25 -5.41894737e-09 -6.52198474e-09] [ 4.69294608e-09 2.70947368e-09 -6.52198474e-09] [ 4.69294608e-09 -2.70947368e-09 6.52198474e-09] [-4.69294608e-09 -2.70947368e-09 6.52198474e-09] [ 1.61760005e-25 5.41894737e-09 6.52198474e-09] [-9.10141488e-10 5.25470433e-10 -7.86559828e-11] [-2.86663621e-25 -1.05094087e-09 -7.86559828e-11] [ 9.10141488e-10 5.25470433e-10 -7.86559828e-11] [ 9.10141488e-10 -5.25470433e-10 7.86559828e-11] [-9.10141488e-10 -5.25470433e-10 7.86559828e-11] [-1.52048551e-25 1.05094087e-09 7.86559828e-11] [ 8.10935884e-10 -4.68194051e-10 9.65816866e-10] [ 4.55764271e-26 9.36388102e-10 9.65816866e-10] [-8.10935884e-10 -4.68194051e-10 9.65816866e-10] [-8.10935884e-10 4.68194051e-10 -9.65816866e-10] [ 8.10935884e-10 4.68194051e-10 -9.65816866e-10] [ 1.86832940e-26 -9.36388102e-10 -9.65816866e-10] [-1.78306546e-09 -7.66635939e-09 -4.47046253e-09] [ 7.53079472e-09 2.28899971e-09 -4.47046253e-09] [-5.74772926e-09 5.37735968e-09 -4.47046253e-09] [-5.74772926e-09 -5.37735968e-09 4.47046253e-09] [-1.78306546e-09 7.66635939e-09 4.47046253e-09] [ 7.53079472e-09 -2.28899971e-09 4.47046253e-09] [ 1.78306546e-09 7.66635939e-09 4.47046253e-09] [-7.53079472e-09 -2.28899971e-09 4.47046253e-09] [ 5.74772926e-09 -5.37735968e-09 4.47046253e-09] [ 5.74772926e-09 5.37735968e-09 -4.47046253e-09] [ 1.78306546e-09 -7.66635939e-09 -4.47046253e-09] [-7.53079472e-09 2.28899971e-09 -4.47046253e-09] [-2.41002769e-09 -3.32437617e-09 1.70450850e-09] [ 4.08400806e-09 -4.24957113e-10 1.70450850e-09] [-1.67398038e-09 3.74933329e-09 1.70450850e-09] [-1.67398038e-09 -3.74933329e-09 -1.70450850e-09] [-2.41002769e-09 3.32437617e-09 -1.70450850e-09] [ 4.08400806e-09 4.24957113e-10 -1.70450850e-09] [ 2.41002769e-09 3.32437617e-09 -1.70450850e-09] [-4.08400806e-09 4.24957113e-10 -1.70450850e-09] [ 1.67398038e-09 -3.74933329e-09 -1.70450850e-09] [ 1.67398038e-09 3.74933329e-09 1.70450850e-09] [ 2.41002769e-09 -3.32437617e-09 1.70450850e-09] [-4.08400806e-09 -4.24957113e-10 1.70450850e-09] [ 1.03576875e-09 -3.35205721e-10 2.52578054e-09] [-2.27587704e-10 1.06460491e-09 2.52578054e-09] [-8.08181044e-10 -7.29399187e-10 2.52578054e-09] [-8.08181044e-10 7.29399187e-10 -2.52578054e-09] [ 1.03576875e-09 3.35205721e-10 -2.52578054e-09] [-2.27587704e-10 -1.06460491e-09 -2.52578054e-09] [-1.03576875e-09 3.35205721e-10 -2.52578054e-09] [ 2.27587704e-10 -1.06460491e-09 -2.52578054e-09] [ 8.08181044e-10 7.29399187e-10 -2.52578054e-09] [ 8.08181044e-10 -7.29399187e-10 2.52578054e-09] [-1.03576875e-09 -3.35205721e-10 2.52578054e-09] [ 2.27587704e-10 1.06460491e-09 2.52578054e-09]] stress = [-2.20896492e-11 -2.20896492e-11 2.91574908e-11 4.97313648e-47 1.58640761e-47 9.26479053e-27] energy per atom = -4.457897573193606 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0