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: SW_LeeHwang_2012LDA_Si__MO_517338295712_001 ==== 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 15:39:06 -200.594764 0.3998 BFGS: 1 15:39:06 -200.619478 0.3960 BFGS: 2 15:39:06 -200.723765 0.3637 BFGS: 3 15:39:06 -200.737888 0.3555 BFGS: 4 15:39:06 -200.777746 0.3323 BFGS: 5 15:39:06 -200.810970 0.3117 BFGS: 6 15:39:06 -200.842423 0.2931 BFGS: 7 15:39:06 -200.874153 0.2755 BFGS: 8 15:39:06 -200.906825 0.2616 BFGS: 9 15:39:06 -200.940303 0.2709 BFGS: 10 15:39:06 -200.974113 0.2698 BFGS: 11 15:39:06 -201.007670 0.2613 BFGS: 12 15:39:06 -201.040367 0.2475 BFGS: 13 15:39:06 -201.071640 0.2295 BFGS: 14 15:39:06 -201.101002 0.2083 BFGS: 15 15:39:07 -201.128067 0.1849 BFGS: 16 15:39:07 -201.152556 0.1612 BFGS: 17 15:39:07 -201.174295 0.1519 BFGS: 18 15:39:07 -201.193206 0.1413 BFGS: 19 15:39:07 -201.209306 0.1294 BFGS: 20 15:39:07 -201.222719 0.1158 BFGS: 21 15:39:07 -201.233714 0.0997 BFGS: 22 15:39:07 -201.242844 0.0786 BFGS: 23 15:39:07 -201.249865 0.0691 BFGS: 24 15:39:07 -201.256093 0.0610 BFGS: 25 15:39:07 -201.260386 0.0424 BFGS: 26 15:39:07 -201.261427 0.0250 BFGS: 27 15:39:07 -201.261681 0.0134 BFGS: 28 15:39:07 -201.261836 0.0114 BFGS: 29 15:39:07 -201.261950 0.0080 BFGS: 30 15:39:07 -201.261999 0.0069 BFGS: 31 15:39:07 -201.262027 0.0064 BFGS: 32 15:39:07 -201.262050 0.0065 BFGS: 33 15:39:08 -201.262063 0.0060 BFGS: 34 15:39:08 -201.262067 0.0055 BFGS: 35 15:39:08 -201.262069 0.0053 BFGS: 36 15:39:08 -201.262071 0.0051 BFGS: 37 15:39:08 -201.262075 0.0051 BFGS: 38 15:39:08 -201.262081 0.0050 BFGS: 39 15:39:08 -201.262091 0.0056 BFGS: 40 15:39:08 -201.262108 0.0070 BFGS: 41 15:39:08 -201.262137 0.0073 BFGS: 42 15:39:08 -201.262172 0.0055 BFGS: 43 15:39:08 -201.262200 0.0040 BFGS: 44 15:39:08 -201.262212 0.0019 BFGS: 45 15:39:08 -201.262215 0.0010 BFGS: 46 15:39:08 -201.262216 0.0004 BFGS: 47 15:39:08 -201.262216 0.0003 BFGS: 48 15:39:08 -201.262216 0.0002 BFGS: 49 15:39:08 -201.262216 0.0002 BFGS: 50 15:39:08 -201.262216 0.0001 BFGS: 51 15:39:08 -201.262216 0.0001 BFGS: 52 15:39:08 -201.262216 0.0001 BFGS: 53 15:39:08 -201.262216 0.0001 BFGS: 54 15:39:09 -201.262216 0.0000 BFGS: 55 15:39:09 -201.262216 0.0000 BFGS: 56 15:39:09 -201.262216 0.0000 BFGS: 57 15:39:09 -201.262216 0.0000 BFGS: 58 15:39:09 -201.262216 0.0000 BFGS: 59 15:39:09 -201.262216 0.0000 BFGS: 60 15:39:09 -201.262216 0.0000 BFGS: 61 15:39:09 -201.262216 0.0000 BFGS: 62 15:39:09 -201.262216 0.0000 BFGS: 63 15:39:09 -201.262216 0.0000 BFGS: 64 15:39:09 -201.262216 0.0000 BFGS: 65 15:39:09 -201.262216 0.0000 BFGS: 66 15:39:09 -201.262216 0.0000 Minimization converged after 66 steps. Maximum force component: 8.147862374380253e-09 eV/Angstrom Maximum stress component: 1.976735133397532e-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 7.18813457e-35 3.17745888e-01] [0.00000000e+00 0.00000000e+00 8.17745888e-01] [3.95806994e-35 0.00000000e+00 6.82254112e-01] [0.00000000e+00 2.22739847e-35 1.82254112e-01] [3.33333333e-01 6.66666667e-01 3.19408218e-01] [6.66666667e-01 3.33333333e-01 8.19408218e-01] [6.66666667e-01 3.33333333e-01 6.80591782e-01] [3.33333333e-01 6.66666667e-01 1.80591782e-01] [5.33858541e-01 6.77170825e-02 2.50000000e-01] [9.32282918e-01 4.66141459e-01 2.50000000e-01] [5.33858541e-01 4.66141459e-01 2.50000000e-01] [4.66141459e-01 9.32282918e-01 7.50000000e-01] [6.77170825e-02 5.33858541e-01 7.50000000e-01] [4.66141459e-01 5.33858541e-01 7.50000000e-01] [7.97964104e-01 5.95928209e-01 2.50000000e-01] [4.04071791e-01 2.02035896e-01 2.50000000e-01] [7.97964104e-01 2.02035896e-01 2.50000000e-01] [2.02035896e-01 4.04071791e-01 7.50000000e-01] [5.95928209e-01 7.97964104e-01 7.50000000e-01] [2.02035896e-01 7.97964104e-01 7.50000000e-01] [5.42568211e-01 8.51364224e-02 6.35308870e-01] [9.14863578e-01 4.57431789e-01 6.35308870e-01] [5.42568211e-01 4.57431789e-01 6.35308870e-01] [4.57431789e-01 9.14863578e-01 1.35308870e-01] [8.51364224e-02 5.42568211e-01 1.35308870e-01] [4.57431789e-01 5.42568211e-01 1.35308870e-01] [8.51364224e-02 5.42568211e-01 3.64691130e-01] [4.57431789e-01 9.14863578e-01 3.64691130e-01] [4.57431789e-01 5.42568211e-01 3.64691130e-01] [9.14863578e-01 4.57431789e-01 8.64691130e-01] [5.42568211e-01 8.51364224e-02 8.64691130e-01] [5.42568211e-01 4.57431789e-01 8.64691130e-01] [8.77009874e-01 7.54019747e-01 1.39393271e-01] [2.45980253e-01 1.22990126e-01 1.39393271e-01] [8.77009874e-01 1.22990126e-01 1.39393271e-01] [1.22990126e-01 2.45980253e-01 6.39393271e-01] [7.54019747e-01 8.77009874e-01 6.39393271e-01] [1.22990126e-01 8.77009874e-01 6.39393271e-01] [7.54019747e-01 8.77009874e-01 8.60606729e-01] [1.22990126e-01 2.45980253e-01 8.60606729e-01] [1.22990126e-01 8.77009874e-01 8.60606729e-01] [2.45980253e-01 1.22990126e-01 3.60606729e-01] [8.77009874e-01 7.54019747e-01 3.60606729e-01] [8.77009874e-01 1.22990126e-01 3.60606729e-01] [2.79546431e-01 9.50560299e-01 6.49985216e-02] [4.94397013e-02 3.28986132e-01 6.49985216e-02] [6.71013868e-01 7.20453569e-01 6.49985216e-02] [7.20453569e-01 4.94397013e-02 5.64998522e-01] [9.50560299e-01 6.71013868e-01 5.64998522e-01] [3.28986132e-01 2.79546431e-01 5.64998522e-01] [9.50560299e-01 2.79546431e-01 9.35001478e-01] [3.28986132e-01 4.94397013e-02 9.35001478e-01] [7.20453569e-01 6.71013868e-01 9.35001478e-01] [4.94397013e-02 7.20453569e-01 4.35001478e-01] [6.71013868e-01 9.50560299e-01 4.35001478e-01] [2.79546431e-01 3.28986132e-01 4.35001478e-01] [7.20453569e-01 4.94397013e-02 9.35001478e-01] [9.50560299e-01 6.71013868e-01 9.35001478e-01] [3.28986132e-01 2.79546431e-01 9.35001478e-01] [2.79546431e-01 9.50560299e-01 4.35001478e-01] [4.94397013e-02 3.28986132e-01 4.35001478e-01] [6.71013868e-01 7.20453569e-01 4.35001478e-01] [4.94397013e-02 7.20453569e-01 6.49985216e-02] [6.71013868e-01 9.50560299e-01 6.49985216e-02] [2.79546431e-01 3.28986132e-01 6.49985216e-02] [9.50560299e-01 2.79546431e-01 5.64998522e-01] [3.28986132e-01 4.94397013e-02 5.64998522e-01] [7.20453569e-01 6.71013868e-01 5.64998522e-01]] cellpar = Cell([[10.25541099492479, 9.8051943254096e-18, -1.6574140840133566e-37], [-5.127705497462395, 8.881446447855115, 2.497255273906782e-37], [-2.981734763865926e-37, -1.5558340964796393e-36, 16.798356385428455]]) forces = [[ 1.79077575e-31 -1.64208419e-31 1.48507678e-09] [ 7.16310300e-31 -7.29815196e-32 1.48507678e-09] [ 1.68543600e-31 -2.91926079e-31 -1.48507678e-09] [ 3.63422138e-31 -4.10521048e-31 -1.48507678e-09] [ 5.89902600e-31 -2.91926079e-31 8.14786237e-09] [-7.58446200e-31 1.45963039e-31 8.14786237e-09] [-8.42718000e-31 2.91926079e-31 -8.14786237e-09] [ 1.17980520e-30 -8.75778236e-31 -8.14786237e-09] [ 1.49734459e-25 1.53800203e-09 7.65674829e-32] [-1.33194883e-09 -7.69001014e-10 -2.93328949e-31] [ 1.33194883e-09 -7.69001014e-10 8.62732202e-32] [-4.63368826e-26 -1.53800203e-09 -2.88942863e-47] [ 1.33194883e-09 7.69001014e-10 -7.07896386e-48] [-1.33194883e-09 7.69001014e-10 3.59732502e-47] [-2.61767512e-25 -1.45267620e-09 5.52148609e-31] [ 1.25805449e-09 7.26338099e-10 -2.76074305e-31] [-1.25805449e-09 7.26338099e-10 3.39775133e-47] [-4.84252175e-26 1.45267620e-09 2.72912787e-47] [-1.25805449e-09 -7.26338099e-10 6.68623456e-48] [ 1.25805449e-09 -7.26338099e-10 -3.39775133e-47] [-7.05712138e-25 2.08786736e-09 1.28667288e-09] [-1.80814617e-09 -1.04393368e-09 1.28667288e-09] [ 1.80814617e-09 -1.04393368e-09 1.28667288e-09] [ 4.40615977e-25 -2.08786736e-09 1.28667288e-09] [ 1.80814617e-09 1.04393368e-09 1.28667288e-09] [-1.80814617e-09 1.04393368e-09 1.28667288e-09] [ 1.80814617e-09 1.04393368e-09 -1.28667288e-09] [ 1.75519816e-25 -2.08786736e-09 -1.28667288e-09] [-1.80814617e-09 1.04393368e-09 -1.28667288e-09] [-1.80814617e-09 -1.04393368e-09 -1.28667288e-09] [-1.75519816e-25 2.08786736e-09 -1.28667288e-09] [ 1.80814617e-09 -1.04393368e-09 -1.28667288e-09] [-1.67495658e-25 8.11181004e-10 -6.53911318e-10] [-7.02503356e-10 -4.05590502e-10 -6.53911318e-10] [ 7.02503356e-10 -4.05590502e-10 -6.53911318e-10] [-3.13264631e-26 -8.11181004e-10 -6.53911318e-10] [ 7.02503356e-10 4.05590502e-10 -6.53911318e-10] [-7.02503356e-10 4.05590502e-10 -6.53911318e-10] [ 7.02503356e-10 4.05590502e-10 6.53911318e-10] [ 3.49475771e-26 -8.11181004e-10 6.53911318e-10] [-7.02503356e-10 4.05590502e-10 6.53911318e-10] [-7.02503356e-10 -4.05590502e-10 6.53911318e-10] [-3.49475771e-26 8.11181004e-10 6.53911318e-10] [ 7.02503356e-10 -4.05590502e-10 6.53911318e-10] [-3.63806100e-10 1.84910317e-10 -7.83979094e-11] [ 2.17660186e-11 -4.07520483e-10 -7.83979094e-11] [ 3.42040082e-10 2.22610167e-10 -7.83979094e-11] [ 3.63806100e-10 -1.84910317e-10 -7.83979094e-11] [-2.17660186e-11 4.07520483e-10 -7.83979094e-11] [-3.42040082e-10 -2.22610167e-10 -7.83979094e-11] [ 3.42040082e-10 -2.22610167e-10 7.83979094e-11] [-3.63806100e-10 -1.84910317e-10 7.83979094e-11] [ 2.17660186e-11 4.07520483e-10 7.83979094e-11] [-3.42040082e-10 2.22610167e-10 7.83979094e-11] [ 3.63806100e-10 1.84910317e-10 7.83979094e-11] [-2.17660186e-11 -4.07520483e-10 7.83979094e-11] [ 3.63806100e-10 -1.84910317e-10 7.83979094e-11] [-2.17660186e-11 4.07520483e-10 7.83979094e-11] [-3.42040082e-10 -2.22610167e-10 7.83979094e-11] [-3.63806100e-10 1.84910317e-10 7.83979094e-11] [ 2.17660186e-11 -4.07520483e-10 7.83979094e-11] [ 3.42040082e-10 2.22610167e-10 7.83979094e-11] [-3.42040082e-10 2.22610167e-10 -7.83979094e-11] [ 3.63806100e-10 1.84910317e-10 -7.83979094e-11] [-2.17660186e-11 -4.07520483e-10 -7.83979094e-11] [ 3.42040082e-10 -2.22610167e-10 -7.83979094e-11] [-3.63806100e-10 -1.84910317e-10 -7.83979094e-11] [ 2.17660186e-11 4.07520483e-10 -7.83979094e-11]] stress = [ 1.34323349e-11 1.34323349e-11 -1.97673513e-11 5.09472141e-34 1.19247518e-34 5.23292886e-27] energy per atom = -2.9597384770535013 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0