element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 16:04:27 -1222.445090 7.3497 BFGS: 1 16:04:28 -1231.819873 2.5210 BFGS: 2 16:04:28 -1236.751891 1.9870 BFGS: 3 16:04:28 -1241.449453 1.6675 BFGS: 4 16:04:29 -1243.782459 0.7004 BFGS: 5 16:04:29 -1244.272056 0.4648 BFGS: 6 16:04:30 -1244.888949 0.5060 BFGS: 7 16:04:30 -1245.213756 0.4333 BFGS: 8 16:04:31 -1245.327697 0.2347 BFGS: 9 16:04:32 -1245.385404 0.1990 BFGS: 10 16:04:32 -1245.438975 0.1423 BFGS: 11 16:04:33 -1245.471533 0.1017 BFGS: 12 16:04:34 -1245.486827 0.0849 BFGS: 13 16:04:35 -1245.495231 0.0509 BFGS: 14 16:04:36 -1245.498190 0.0324 BFGS: 15 16:04:37 -1245.498771 0.0149 BFGS: 16 16:04:38 -1245.498893 0.0148 BFGS: 17 16:04:38 -1245.498980 0.0144 BFGS: 18 16:04:39 -1245.499054 0.0141 BFGS: 19 16:04:40 -1245.499086 0.0140 BFGS: 20 16:04:40 -1245.499106 0.0140 BFGS: 21 16:04:41 -1245.499130 0.0141 BFGS: 22 16:04:41 -1245.499163 0.0141 BFGS: 23 16:04:42 -1245.499208 0.0139 BFGS: 24 16:04:43 -1245.499279 0.0136 BFGS: 25 16:04:43 -1245.499415 0.0148 BFGS: 26 16:04:44 -1245.499685 0.0240 BFGS: 27 16:04:44 -1245.500158 0.0306 BFGS: 28 16:04:44 -1245.500735 0.0266 BFGS: 29 16:04:45 -1245.501106 0.0120 BFGS: 30 16:04:45 -1245.501205 0.0036 BFGS: 31 16:04:46 -1245.501217 0.0013 BFGS: 32 16:04:46 -1245.501219 0.0007 BFGS: 33 16:04:47 -1245.501219 0.0002 BFGS: 34 16:04:47 -1245.501219 0.0000 BFGS: 35 16:04:48 -1245.501219 0.0000 BFGS: 36 16:04:48 -1245.501219 0.0000 BFGS: 37 16:04:49 -1245.501219 0.0000 BFGS: 38 16:04:50 -1245.501219 0.0000 BFGS: 39 16:04:50 -1245.501219 0.0000 Minimization converged after 39 steps. Maximum force component: 7.112409789209217e-10 eV/Angstrom Maximum stress component: 4.304122004570257e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.02460267e-01 8.97539733e-01 1.45170543e-01] [1.02460267e-01 2.04920534e-01 1.45170543e-01] [7.95079466e-01 8.97539733e-01 1.45170543e-01] [8.97539733e-01 1.02460267e-01 8.54829457e-01] [2.04920534e-01 1.02460267e-01 8.54829457e-01] [8.97539733e-01 7.95079466e-01 8.54829457e-01] [7.69126934e-01 2.30873066e-01 4.78503877e-01] [7.69126934e-01 5.38253867e-01 4.78503877e-01] [4.61746133e-01 2.30873066e-01 4.78503877e-01] [5.64206400e-01 4.35793600e-01 1.88162790e-01] [8.71587201e-01 4.35793600e-01 1.88162790e-01] [5.64206400e-01 1.28412799e-01 1.88162790e-01] [4.35793600e-01 5.64206400e-01 8.11837210e-01] [4.35793600e-01 8.71587201e-01 8.11837210e-01] [1.28412799e-01 5.64206400e-01 8.11837210e-01] [2.30873066e-01 7.69126934e-01 5.21496123e-01] [5.38253867e-01 7.69126934e-01 5.21496123e-01] [2.30873066e-01 4.61746133e-01 5.21496123e-01] [1.38838531e-01 8.61161469e-01 9.37376499e-02] [1.38838531e-01 2.77677063e-01 9.37376499e-02] [7.22322937e-01 8.61161469e-01 9.37376499e-02] [8.61161469e-01 1.38838531e-01 9.06262350e-01] [2.77677063e-01 1.38838531e-01 9.06262350e-01] [8.61161469e-01 7.22322937e-01 9.06262350e-01] [8.05505198e-01 1.94494802e-01 4.27070983e-01] [8.05505198e-01 6.11010396e-01 4.27070983e-01] [3.88989604e-01 1.94494802e-01 4.27070983e-01] [5.27828135e-01 4.72171865e-01 2.39595683e-01] [9.44343730e-01 4.72171865e-01 2.39595683e-01] [5.27828135e-01 5.56562705e-02 2.39595683e-01] [4.72171865e-01 5.27828135e-01 7.60404317e-01] [4.72171865e-01 9.44343730e-01 7.60404317e-01] [5.56562705e-02 5.27828135e-01 7.60404317e-01] [1.94494802e-01 8.05505198e-01 5.72929017e-01] [6.11010396e-01 8.05505198e-01 5.72929017e-01] [1.94494802e-01 3.88989604e-01 5.72929017e-01] [6.99959348e-01 1.26723639e-01 1.55672684e-01] [8.73276361e-01 5.73235708e-01 1.55672684e-01] [4.26764292e-01 3.00040652e-01 1.55672684e-01] [1.26723639e-01 6.99959348e-01 8.44327316e-01] [5.73235708e-01 8.73276361e-01 8.44327316e-01] [3.00040652e-01 4.26764292e-01 8.44327316e-01] [3.66626014e-01 4.60056972e-01 4.89006018e-01] [5.39943028e-01 9.06569042e-01 4.89006018e-01] [9.34309582e-02 6.33373986e-01 4.89006018e-01] [7.93390306e-01 3.32926809e-02 1.77660649e-01] [2.39902375e-01 2.06609694e-01 1.77660649e-01] [9.66707319e-01 7.60097625e-01 1.77660649e-01] [3.32926809e-02 7.93390306e-01 8.22339351e-01] [2.06609694e-01 2.39902375e-01 8.22339351e-01] [7.60097625e-01 9.66707319e-01 8.22339351e-01] [4.60056972e-01 3.66626014e-01 5.10993982e-01] [9.06569042e-01 5.39943028e-01 5.10993982e-01] [6.33373986e-01 9.34309582e-02 5.10993982e-01] [3.00040652e-01 8.73276361e-01 8.44327316e-01] [1.26723639e-01 4.26764292e-01 8.44327316e-01] [5.73235708e-01 6.99959348e-01 8.44327316e-01] [8.73276361e-01 3.00040652e-01 1.55672684e-01] [4.26764292e-01 1.26723639e-01 1.55672684e-01] [6.99959348e-01 5.73235708e-01 1.55672684e-01] [9.66707319e-01 2.06609694e-01 1.77660649e-01] [7.93390306e-01 7.60097625e-01 1.77660649e-01] [2.39902375e-01 3.32926809e-02 1.77660649e-01] [5.39943028e-01 6.33373986e-01 4.89006018e-01] [9.34309582e-02 4.60056972e-01 4.89006018e-01] [3.66626014e-01 9.06569042e-01 4.89006018e-01] [6.33373986e-01 5.39943028e-01 5.10993982e-01] [4.60056972e-01 9.34309582e-02 5.10993982e-01] [9.06569042e-01 3.66626014e-01 5.10993982e-01] [2.06609694e-01 9.66707319e-01 8.22339351e-01] [7.60097625e-01 7.93390306e-01 8.22339351e-01] [3.32926809e-02 2.39902375e-01 8.22339351e-01] [6.16018378e-01 7.08114027e-02 1.04387104e-01] [9.29188597e-01 5.45206975e-01 1.04387104e-01] [4.54793025e-01 3.83981622e-01 1.04387104e-01] [7.08114027e-02 6.16018378e-01 8.95612896e-01] [5.45206975e-01 9.29188597e-01 8.95612896e-01] [3.83981622e-01 4.54793025e-01 8.95612896e-01] [2.82685044e-01 4.04144736e-01 4.37720437e-01] [5.95855264e-01 8.78540308e-01 4.37720437e-01] [1.21459692e-01 7.17314956e-01 4.37720437e-01] [7.37478069e-01 9.49351711e-01 2.28946229e-01] [2.11873642e-01 2.62521931e-01 2.28946229e-01] [5.06482890e-02 7.88126358e-01 2.28946229e-01] [9.49351711e-01 7.37478069e-01 7.71053771e-01] [2.62521931e-01 2.11873642e-01 7.71053771e-01] [7.88126358e-01 5.06482890e-02 7.71053771e-01] [4.04144736e-01 2.82685044e-01 5.62279563e-01] [8.78540308e-01 5.95855264e-01 5.62279563e-01] [7.17314956e-01 1.21459692e-01 5.62279563e-01] [3.83981622e-01 9.29188597e-01 8.95612896e-01] [7.08114027e-02 4.54793025e-01 8.95612896e-01] [5.45206975e-01 6.16018378e-01 8.95612896e-01] [9.29188597e-01 3.83981622e-01 1.04387104e-01] [4.54793025e-01 7.08114027e-02 1.04387104e-01] [6.16018378e-01 5.45206975e-01 1.04387104e-01] [5.06482890e-02 2.62521931e-01 2.28946229e-01] [7.37478069e-01 7.88126358e-01 2.28946229e-01] [2.11873642e-01 9.49351711e-01 2.28946229e-01] [5.95855264e-01 7.17314956e-01 4.37720437e-01] [1.21459692e-01 4.04144736e-01 4.37720437e-01] [2.82685044e-01 8.78540308e-01 4.37720437e-01] [7.17314956e-01 5.95855264e-01 5.62279563e-01] [4.04144736e-01 1.21459692e-01 5.62279563e-01] [8.78540308e-01 2.82685044e-01 5.62279563e-01] [2.62521931e-01 5.06482890e-02 7.71053771e-01] [7.88126358e-01 7.37478069e-01 7.71053771e-01] [9.49351711e-01 2.11873642e-01 7.71053771e-01] [6.35217974e-01 6.86418369e-01 7.32572624e-02] [3.13581631e-01 9.48799605e-01 7.32572624e-02] [5.12003950e-02 3.64782026e-01 7.32572624e-02] [6.86418369e-01 6.35217974e-01 9.26742738e-01] [9.48799605e-01 3.13581631e-01 9.26742738e-01] [3.64782026e-01 5.12003950e-02 9.26742738e-01] [3.01884641e-01 1.97517026e-02 4.06590596e-01] [9.80248297e-01 2.82132938e-01 4.06590596e-01] [7.17867062e-01 6.98115359e-01 4.06590596e-01] [3.53085036e-01 9.68551308e-01 2.60076071e-01] [6.15466272e-01 6.46914964e-01 2.60076071e-01] [3.14486924e-02 3.84533728e-01 2.60076071e-01] [9.68551308e-01 3.53085036e-01 7.39923929e-01] [6.46914964e-01 6.15466272e-01 7.39923929e-01] [3.84533728e-01 3.14486924e-02 7.39923929e-01] [1.97517026e-02 3.01884641e-01 5.93409404e-01] [2.82132938e-01 9.80248297e-01 5.93409404e-01] [6.98115359e-01 7.17867062e-01 5.93409404e-01] [3.64782026e-01 3.13581631e-01 9.26742738e-01] [6.86418369e-01 5.12003950e-02 9.26742738e-01] [9.48799605e-01 6.35217974e-01 9.26742738e-01] [3.13581631e-01 3.64782026e-01 7.32572624e-02] [5.12003950e-02 6.86418369e-01 7.32572624e-02] [6.35217974e-01 9.48799605e-01 7.32572624e-02] [3.14486924e-02 6.46914964e-01 2.60076071e-01] [3.53085036e-01 3.84533728e-01 2.60076071e-01] [6.15466272e-01 9.68551308e-01 2.60076071e-01] [9.80248297e-01 6.98115359e-01 4.06590596e-01] [7.17867062e-01 1.97517026e-02 4.06590596e-01] [3.01884641e-01 2.82132938e-01 4.06590596e-01] [6.98115359e-01 9.80248297e-01 5.93409404e-01] [1.97517026e-02 7.17867062e-01 5.93409404e-01] [2.82132938e-01 3.01884641e-01 5.93409404e-01] [6.46914964e-01 3.14486924e-02 7.39923929e-01] [3.84533728e-01 3.53085036e-01 7.39923929e-01] [9.68551308e-01 6.15466272e-01 7.39923929e-01] [4.94039593e-01 8.28207056e-01 4.01710123e-02] [1.71792944e-01 6.65832537e-01 4.01710123e-02] [3.34167463e-01 5.05960407e-01 4.01710123e-02] [8.28207056e-01 4.94039593e-01 9.59828988e-01] [6.65832537e-01 1.71792944e-01 9.59828988e-01] [5.05960407e-01 3.34167463e-01 9.59828988e-01] [1.60706260e-01 1.61540390e-01 3.73504346e-01] [8.38459610e-01 9.99165870e-01 3.73504346e-01] [8.34130137e-04 8.39293740e-01 3.73504346e-01] [4.94873723e-01 8.27372926e-01 2.93162321e-01] [3.32499203e-01 5.05126277e-01 2.93162321e-01] [1.72627074e-01 6.67500797e-01 2.93162321e-01] [8.27372926e-01 4.94873723e-01 7.06837679e-01] [5.05126277e-01 3.32499203e-01 7.06837679e-01] [6.67500797e-01 1.72627074e-01 7.06837679e-01] [1.61540390e-01 1.60706260e-01 6.26495654e-01] [9.99165870e-01 8.38459610e-01 6.26495654e-01] [8.39293740e-01 8.34130137e-04 6.26495654e-01] [5.05960407e-01 1.71792944e-01 9.59828988e-01] [8.28207056e-01 3.34167463e-01 9.59828988e-01] [6.65832537e-01 4.94039593e-01 9.59828988e-01] [1.71792944e-01 5.05960407e-01 4.01710123e-02] [3.34167463e-01 8.28207056e-01 4.01710123e-02] [4.94039593e-01 6.65832537e-01 4.01710123e-02] [1.72627074e-01 5.05126277e-01 2.93162321e-01] [4.94873723e-01 6.67500797e-01 2.93162321e-01] [3.32499203e-01 8.27372926e-01 2.93162321e-01] [8.38459610e-01 8.39293740e-01 3.73504346e-01] [8.34130137e-04 1.61540390e-01 3.73504346e-01] [1.60706260e-01 9.99165870e-01 3.73504346e-01] [8.39293740e-01 8.38459610e-01 6.26495654e-01] [1.61540390e-01 8.34130137e-04 6.26495654e-01] [9.99165870e-01 1.60706260e-01 6.26495654e-01] [5.05126277e-01 1.72627074e-01 7.06837679e-01] [6.67500797e-01 4.94873723e-01 7.06837679e-01] [8.27372926e-01 3.32499203e-01 7.06837679e-01]] cellpar = Cell([[9.22298061623462, -7.901617555342644e-19, -6.817763240942651e-38], [-4.61149030811731, 7.987335512270644, -6.778348540991481e-38], [2.6847639092890517e-36, 9.283530202631194e-37, 26.330487976842342]]) forces = [[-4.63075358e-10 2.67356683e-10 7.11240979e-10] [-1.69305638e-25 -5.34713366e-10 7.11240979e-10] [ 4.63075358e-10 2.67356683e-10 7.11240979e-10] [ 4.63075358e-10 -2.67356683e-10 -7.11240979e-10] [-4.63075358e-10 -2.67356683e-10 -7.11240979e-10] [ 5.80047345e-26 5.34713366e-10 -7.11240979e-10] [-4.63075358e-10 2.67356683e-10 7.11240979e-10] [-6.30594618e-27 -5.34713366e-10 7.11240979e-10] [ 4.63075358e-10 2.67356683e-10 7.11240979e-10] [ 4.63075358e-10 -2.67356683e-10 -7.11240979e-10] [-4.63075358e-10 -2.67356683e-10 -7.11240979e-10] [ 1.69305638e-25 5.34713366e-10 -7.11240979e-10] [-4.63075358e-10 2.67356683e-10 7.11240979e-10] [-5.01014075e-26 -5.34713366e-10 7.11240979e-10] [ 4.63075358e-10 2.67356683e-10 7.11240979e-10] [ 4.63075358e-10 -2.67356683e-10 -7.11240979e-10] [-4.63075358e-10 -2.67356683e-10 -7.11240979e-10] [ 1.09703523e-25 5.34713366e-10 -7.11240979e-10] [ 2.19161719e-10 -1.26533077e-10 1.54382373e-10] [ 2.23285811e-26 2.53066155e-10 1.54382373e-10] [-2.19161719e-10 -1.26533077e-10 1.54382373e-10] [-2.19161719e-10 1.26533077e-10 -1.54382373e-10] [ 2.19161719e-10 1.26533077e-10 -1.54382373e-10] [ 7.47247653e-27 -2.53066155e-10 -1.54382373e-10] [ 2.19161719e-10 -1.26533077e-10 1.54382373e-10] [-3.33218707e-26 2.53066155e-10 1.54382373e-10] [-2.19161719e-10 -1.26533077e-10 1.54382373e-10] [-2.19161719e-10 1.26533077e-10 -1.54382373e-10] [ 2.19161719e-10 1.26533077e-10 -1.54382373e-10] [ 3.52081303e-27 -2.53066155e-10 -1.54382373e-10] [ 2.19161719e-10 -1.26533077e-10 1.54382373e-10] [-3.33218707e-26 2.53066155e-10 1.54382373e-10] [-2.19161719e-10 -1.26533077e-10 1.54382373e-10] [-2.19161719e-10 1.26533077e-10 -1.54382373e-10] [ 2.19161719e-10 1.26533077e-10 -1.54382373e-10] [ 3.33218707e-26 -2.53066155e-10 -1.54382373e-10] [ 8.96871292e-11 -4.33589003e-11 -3.41764999e-10] [-7.29365545e-12 9.93507824e-11 -3.41764999e-10] [-8.23934737e-11 -5.59918821e-11 -3.41764999e-10] [-8.23934737e-11 5.59918821e-11 3.41764999e-10] [ 8.96871292e-11 4.33589003e-11 3.41764999e-10] [-7.29365545e-12 -9.93507824e-11 3.41764999e-10] [ 8.96871292e-11 -4.33589003e-11 -3.41764999e-10] [-7.29365545e-12 9.93507824e-11 -3.41764999e-10] [-8.23934737e-11 -5.59918821e-11 -3.41764999e-10] [-8.23934737e-11 5.59918821e-11 3.41764999e-10] [ 8.96871292e-11 4.33589003e-11 3.41764999e-10] [-7.29365545e-12 -9.93507824e-11 3.41764999e-10] [ 8.96871292e-11 -4.33589003e-11 -3.41764999e-10] [-7.29365545e-12 9.93507824e-11 -3.41764999e-10] [-8.23934737e-11 -5.59918821e-11 -3.41764999e-10] [-8.23934737e-11 5.59918821e-11 3.41764999e-10] [ 8.96871292e-11 4.33589003e-11 3.41764999e-10] [-7.29365545e-12 -9.93507824e-11 3.41764999e-10] [-8.96871292e-11 4.33589003e-11 3.41764999e-10] [ 7.29365545e-12 -9.93507824e-11 3.41764999e-10] [ 8.23934737e-11 5.59918821e-11 3.41764999e-10] [ 8.23934737e-11 -5.59918821e-11 -3.41764999e-10] [-8.96871292e-11 -4.33589003e-11 -3.41764999e-10] [ 7.29365545e-12 9.93507824e-11 -3.41764999e-10] [-8.96871292e-11 4.33589003e-11 3.41764999e-10] [ 7.29365545e-12 -9.93507824e-11 3.41764999e-10] [ 8.23934737e-11 5.59918821e-11 3.41764999e-10] [ 8.23934737e-11 -5.59918821e-11 -3.41764999e-10] [-8.96871292e-11 -4.33589003e-11 -3.41764999e-10] [ 7.29365545e-12 9.93507824e-11 -3.41764999e-10] [-8.96871292e-11 4.33589003e-11 3.41764999e-10] [ 7.29365545e-12 -9.93507824e-11 3.41764999e-10] [ 8.23934737e-11 5.59918821e-11 3.41764999e-10] [ 8.23934737e-11 -5.59918821e-11 -3.41764999e-10] [-8.96871292e-11 -4.33589003e-11 -3.41764999e-10] [ 7.29365545e-12 9.93507824e-11 -3.41764999e-10] [ 7.27630491e-11 -1.56018904e-12 3.01318800e-11] [-3.50303612e-11 6.37947435e-11 3.01318800e-11] [-3.77326879e-11 -6.22345545e-11 3.01318800e-11] [-3.77326879e-11 6.22345545e-11 -3.01318800e-11] [ 7.27630491e-11 1.56018904e-12 -3.01318800e-11] [-3.50303612e-11 -6.37947435e-11 -3.01318800e-11] [ 7.27630491e-11 -1.56018904e-12 3.01318800e-11] [-3.50303612e-11 6.37947435e-11 3.01318800e-11] [-3.77326879e-11 -6.22345545e-11 3.01318800e-11] [-3.77326879e-11 6.22345545e-11 -3.01318800e-11] [ 7.27630491e-11 1.56018904e-12 -3.01318800e-11] [-3.50303612e-11 -6.37947435e-11 -3.01318800e-11] [ 7.27630491e-11 -1.56018904e-12 3.01318800e-11] [-3.50303612e-11 6.37947435e-11 3.01318800e-11] [-3.77326879e-11 -6.22345545e-11 3.01318800e-11] [-3.77326879e-11 6.22345545e-11 -3.01318800e-11] [ 7.27630491e-11 1.56018904e-12 -3.01318800e-11] [-3.50303612e-11 -6.37947435e-11 -3.01318800e-11] [-7.27630491e-11 1.56018904e-12 -3.01318800e-11] [ 3.50303612e-11 -6.37947435e-11 -3.01318800e-11] [ 3.77326879e-11 6.22345545e-11 -3.01318800e-11] [ 3.77326879e-11 -6.22345545e-11 3.01318800e-11] [-7.27630491e-11 -1.56018904e-12 3.01318800e-11] [ 3.50303612e-11 6.37947435e-11 3.01318800e-11] [-7.27630491e-11 1.56018904e-12 -3.01318800e-11] [ 3.50303612e-11 -6.37947435e-11 -3.01318800e-11] [ 3.77326879e-11 6.22345545e-11 -3.01318800e-11] [ 3.77326879e-11 -6.22345545e-11 3.01318800e-11] [-7.27630491e-11 -1.56018904e-12 3.01318800e-11] [ 3.50303612e-11 6.37947435e-11 3.01318800e-11] [-7.27630491e-11 1.56018904e-12 -3.01318800e-11] [ 3.50303612e-11 -6.37947435e-11 -3.01318800e-11] [ 3.77326879e-11 6.22345545e-11 -3.01318800e-11] [ 3.77326879e-11 -6.22345545e-11 3.01318800e-11] [-7.27630491e-11 -1.56018904e-12 3.01318800e-11] [ 3.50303612e-11 6.37947435e-11 3.01318800e-11] [-2.30581722e-11 1.91839515e-10 -2.94550683e-10] [-1.54608807e-10 -1.15888720e-10 -2.94550683e-10] [ 1.77666979e-10 -7.59507944e-11 -2.94550683e-10] [ 1.77666979e-10 7.59507944e-11 2.94550683e-10] [-2.30581722e-11 -1.91839515e-10 2.94550683e-10] [-1.54608807e-10 1.15888720e-10 2.94550683e-10] [-2.30581722e-11 1.91839515e-10 -2.94550683e-10] [-1.54608807e-10 -1.15888720e-10 -2.94550683e-10] [ 1.77666979e-10 -7.59507944e-11 -2.94550683e-10] [ 1.77666979e-10 7.59507944e-11 2.94550683e-10] [-2.30581722e-11 -1.91839515e-10 2.94550683e-10] [-1.54608807e-10 1.15888720e-10 2.94550683e-10] [-2.30581722e-11 1.91839515e-10 -2.94550683e-10] [-1.54608807e-10 -1.15888720e-10 -2.94550683e-10] [ 1.77666979e-10 -7.59507944e-11 -2.94550683e-10] [ 1.77666979e-10 7.59507944e-11 2.94550683e-10] [-2.30581722e-11 -1.91839515e-10 2.94550683e-10] [-1.54608807e-10 1.15888720e-10 2.94550683e-10] [ 2.30581722e-11 -1.91839515e-10 2.94550683e-10] [ 1.54608807e-10 1.15888720e-10 2.94550683e-10] [-1.77666979e-10 7.59507944e-11 2.94550683e-10] [-1.77666979e-10 -7.59507944e-11 -2.94550683e-10] [ 2.30581722e-11 1.91839515e-10 -2.94550683e-10] [ 1.54608807e-10 -1.15888720e-10 -2.94550683e-10] [ 2.30581722e-11 -1.91839515e-10 2.94550683e-10] [ 1.54608807e-10 1.15888720e-10 2.94550683e-10] [-1.77666979e-10 7.59507944e-11 2.94550683e-10] [-1.77666979e-10 -7.59507944e-11 -2.94550683e-10] [ 2.30581722e-11 1.91839515e-10 -2.94550683e-10] [ 1.54608807e-10 -1.15888720e-10 -2.94550683e-10] [ 2.30581722e-11 -1.91839515e-10 2.94550683e-10] [ 1.54608807e-10 1.15888720e-10 2.94550683e-10] [-1.77666979e-10 7.59507944e-11 2.94550683e-10] [-1.77666979e-10 -7.59507944e-11 -2.94550683e-10] [ 2.30581722e-11 1.91839515e-10 -2.94550683e-10] [ 1.54608807e-10 -1.15888720e-10 -2.94550683e-10] [ 1.29510859e-10 -1.59209270e-10 1.14412476e-10] [ 7.31238428e-11 1.91764329e-10 1.14412476e-10] [-2.02634702e-10 -3.25550589e-11 1.14412476e-10] [-2.02634702e-10 3.25550589e-11 -1.14412476e-10] [ 1.29510859e-10 1.59209270e-10 -1.14412476e-10] [ 7.31238428e-11 -1.91764329e-10 -1.14412476e-10] [ 1.29510859e-10 -1.59209270e-10 1.14412476e-10] [ 7.31238428e-11 1.91764329e-10 1.14412476e-10] [-2.02634702e-10 -3.25550589e-11 1.14412476e-10] [-2.02634702e-10 3.25550589e-11 -1.14412476e-10] [ 1.29510859e-10 1.59209270e-10 -1.14412476e-10] [ 7.31238428e-11 -1.91764329e-10 -1.14412476e-10] [ 1.29510859e-10 -1.59209270e-10 1.14412476e-10] [ 7.31238428e-11 1.91764329e-10 1.14412476e-10] [-2.02634702e-10 -3.25550589e-11 1.14412476e-10] [-2.02634702e-10 3.25550589e-11 -1.14412476e-10] [ 1.29510859e-10 1.59209270e-10 -1.14412476e-10] [ 7.31238428e-11 -1.91764329e-10 -1.14412476e-10] [-1.29510859e-10 1.59209270e-10 -1.14412476e-10] [-7.31238428e-11 -1.91764329e-10 -1.14412476e-10] [ 2.02634702e-10 3.25550589e-11 -1.14412476e-10] [ 2.02634702e-10 -3.25550589e-11 1.14412476e-10] [-1.29510859e-10 -1.59209270e-10 1.14412476e-10] [-7.31238428e-11 1.91764329e-10 1.14412476e-10] [-1.29510859e-10 1.59209270e-10 -1.14412476e-10] [-7.31238428e-11 -1.91764329e-10 -1.14412476e-10] [ 2.02634702e-10 3.25550589e-11 -1.14412476e-10] [ 2.02634702e-10 -3.25550589e-11 1.14412476e-10] [-1.29510859e-10 -1.59209270e-10 1.14412476e-10] [-7.31238428e-11 1.91764329e-10 1.14412476e-10] [-1.29510859e-10 1.59209270e-10 -1.14412476e-10] [-7.31238428e-11 -1.91764329e-10 -1.14412476e-10] [ 2.02634702e-10 3.25550589e-11 -1.14412476e-10] [ 2.02634702e-10 -3.25550589e-11 1.14412476e-10] [-1.29510859e-10 -1.59209270e-10 1.14412476e-10] [-7.31238428e-11 1.91764329e-10 1.14412476e-10]] stress = [ 4.30412200e-12 4.30412200e-12 -8.05488977e-13 1.84423995e-47 5.99994224e-48 2.95608828e-28] energy per atom = -6.919451215803052 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0