element(s): ['Ge'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.96', '1.708277'] model name: SNAP_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.96, 0, 0], [-1.48, 2.5634351952019, 0], [0, 0, 5.0565]] ========================================= Step Time Energy fmax BFGS: 0 15:12:11 -8.308852 0.609141 BFGS: 1 15:12:11 -8.319604 0.485041 BFGS: 2 15:12:11 -8.366373 0.501811 BFGS: 3 15:12:11 -8.389445 1.582592 BFGS: 4 15:12:12 -8.428289 3.565108 BFGS: 5 15:12:12 -8.542776 4.193020 BFGS: 6 15:12:12 -8.661521 3.926746 BFGS: 7 15:12:12 -9.197933 7.679414 BFGS: 8 15:12:12 -10.553839 16.803110 BFGS: 9 15:12:12 -13.565595 36.586605 BFGS: 10 15:12:12 -21.825345 85.320533 BFGS: 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23572134867750552.000000 BFGS: 9954 16:54:20 -1004400889028169.375000 23572183078203072.000000 BFGS: 9955 16:54:20 -1004402835457628.125000 23572231288703012.000000 BFGS: 9956 16:54:21 -1004404781895207.750000 23572279499403556.000000 BFGS: 9957 16:54:21 -1004406728329449.875000 23572327710020272.000000 BFGS: 9958 16:54:22 -1004408674776444.000000 23572375920952088.000000 BFGS: 9959 16:54:23 -1004410621226105.250000 23572424131949056.000000 BFGS: 9960 16:54:23 -1004412567675827.250000 23572472342946736.000000 BFGS: 9961 16:54:24 -1004414514133586.250000 23572520554142272.000000 BFGS: 9962 16:54:24 -1004416460587773.750000 23572568765248488.000000 BFGS: 9963 16:54:25 -1004418407057384.750000 23572616976736444.000000 BFGS: 9964 16:54:25 -1004420353525579.625000 23572665188188176.000000 BFGS: 9965 16:54:26 -1004422299999549.250000 23572713399781488.000000 BFGS: 9966 16:54:26 -1004424246471923.000000 23572761611334996.000000 BFGS: 9967 16:54:27 -1004426192945410.125000 23572809822914860.000000 BFGS: 9968 16:54:28 -1004428139428683.000000 23572858034736344.000000 BFGS: 9969 16:54:28 -1004430085914514.750000 23572906246620648.000000 BFGS: 9970 16:54:29 -1004432032403019.750000 23572954458569724.000000 BFGS: 9971 16:54:29 -1004433978894447.750000 23573002670590432.000000 BFGS: 9972 16:54:30 -1004435925382987.000000 23573050882538896.000000 BFGS: 9973 16:54:30 -1004437871874916.000000 23573099094570080.000000 BFGS: 9974 16:54:31 -1004439818379917.000000 23573147306924608.000000 BFGS: 9975 16:54:31 -1004441764891442.375000 23573195519439696.000000 BFGS: 9976 16:54:32 -1004443711412046.250000 23573243732178676.000000 BFGS: 9977 16:54:33 -1004445657924478.250000 23573291944714516.000000 BFGS: 9978 16:54:33 -1004447604446787.375000 23573340157493836.000000 BFGS: 9979 16:54:34 -1004449550962884.875000 23573388370118692.000000 BFGS: 9980 16:54:34 -1004451497486406.250000 23573436582926448.000000 BFGS: 9981 16:54:35 -1004453444012656.500000 23573484795801052.000000 BFGS: 9982 16:54:35 -1004455390544779.250000 23573533008819792.000000 BFGS: 9983 16:54:36 -1004457337083733.125000 23573581222007120.000000 BFGS: 9984 16:54:36 -1004459283619924.875000 23573629435125124.000000 BFGS: 9985 16:54:37 -1004461230158782.750000 23573677648308544.000000 BFGS: 9986 16:54:38 -1004463176705373.875000 23573725861682224.000000 BFGS: 9987 16:54:38 -1004465123255748.250000 23573774075148616.000000 BFGS: 9988 16:54:39 -1004467069800581.500000 23573822288477180.000000 BFGS: 9989 16:54:39 -1004469016362909.750000 23573870502238340.000000 BFGS: 9990 16:54:40 -1004470962923550.750000 23573918715956632.000000 BFGS: 9991 16:54:40 -1004472909490504.750000 23573966929830380.000000 BFGS: 9992 16:54:41 -1004474856061402.500000 23574015143800700.000000 BFGS: 9993 16:54:41 -1004476802647358.000000 23574063358143136.000000 BFGS: 9994 16:54:42 -1004478749224032.625000 23574111572255328.000000 BFGS: 9995 16:54:43 -1004480695807020.875000 23574159786522508.000000 BFGS: 9996 16:54:43 -1004482642391967.000000 23574208000837444.000000 BFGS: 9997 16:54:44 -1004484588987570.125000 23574256215415392.000000 BFGS: 9998 16:54:44 -1004486535594068.500000 23574304430262532.000000 BFGS: 9999 16:54:45 -1004488482192295.000000 23574352644903692.000000 BFGS: 10000 16:54:45 -1004490428796560.000000 23574400859693588.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.500409083717626e-17 eV/Angstrom Maximum stress component: 3.2453108031270304e+16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[0.3783465850818, 2.882069663755103e-16, -1.4234471628059152e-18], [-0.1891732925409, 0.32765775411593373, 9.46637916386866e-19], [-1.965413198008007e-18, -3.1817658024981706e-18, 1.4990307724168395]]) forces = [[-3.50040908e-17 1.21257728e-17 6.93441033e-18] [ 3.50040908e-17 -1.21257728e-17 -6.93441033e-18]] stress = [ 3.24300748e+16 3.24300748e+16 3.24531080e+16 4.61511669e+01 1.61360658e+01 -1.69822542e+01] energy per atom = -502245214398275.1 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0