element(s): ['Ge'] AFLOW prototype label: A_tI4_141_a 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: ['5.1602', '0.55650944'] model name: SNAP_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[5.1602, 0, 0], [0, 5.1602, 0], [0, 0, 2.8717]] ========================================= Step Time Energy fmax BFGS: 0 19:50:42 -16.157298 1.121908 BFGS: 1 19:50:42 -16.205367 1.351893 BFGS: 2 19:50:42 -16.450396 2.423765 BFGS: 3 19:50:42 -16.914182 4.217256 BFGS: 4 19:50:42 -17.708421 6.928577 BFGS: 5 19:50:42 -18.932535 10.595978 BFGS: 6 19:50:42 -20.681784 15.180368 BFGS: 7 19:50:42 -23.102258 20.703035 BFGS: 8 19:50:42 -26.358446 27.127463 BFGS: 9 19:50:42 -30.611507 34.395160 BFGS: 10 19:50:42 -36.013065 43.648962 BFGS: 11 19:50:42 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BFGS: 9979 22:04:58 -16862855155008984.000000 260774867871641856.000000 BFGS: 9980 22:04:59 -16862869483858094.000000 260775101764074304.000000 BFGS: 9981 22:04:59 -16862883812682408.000000 260775335656106016.000000 BFGS: 9982 22:04:59 -16862898141527980.000000 260775569548474368.000000 BFGS: 9983 22:04:59 -16862912470414932.000000 260775803441523616.000000 BFGS: 9984 22:04:59 -16862926799323208.000000 260776037334917472.000000 BFGS: 9985 22:04:59 -16862941128257802.000000 260776271228734848.000000 BFGS: 9986 22:05:00 -16862955457144206.000000 260776505121768064.000000 BFGS: 9987 22:05:00 -16862969786049846.000000 260776739015116160.000000 BFGS: 9988 22:05:00 -16862984114978796.000000 260776972908834944.000000 BFGS: 9989 22:05:00 -16862998443906704.000000 260777206802541504.000000 BFGS: 9990 22:05:00 -16863012772855496.000000 260777440696583968.000000 BFGS: 9991 22:05:01 -16863027101891848.000000 260777674592056672.000000 BFGS: 9992 22:05:01 -16863041430835490.000000 260777908486013088.000000 BFGS: 9993 22:05:01 -16863055759823560.000000 260778142380694528.000000 BFGS: 9994 22:05:01 -16863070088835028.000000 260778376275752544.000000 BFGS: 9995 22:05:01 -16863084417888284.000000 260778610171493376.000000 BFGS: 9996 22:05:01 -16863098746915032.000000 260778844066798240.000000 BFGS: 9997 22:05:02 -16863113075983726.000000 260779077962787616.000000 BFGS: 9998 22:05:02 -16863127405012766.000000 260779311858130080.000000 BFGS: 9999 22:05:02 -16863141734105264.000000 260779545754502848.000000 BFGS: 10000 22:05:02 -16863156063261408.000000 260779779651912096.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.658827934153448e-16 eV/Angstrom Maximum stress component: 3.880470299358664e+17 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge'] basis = [[2.11932420e-18 0.00000000e+00 1.81152194e-18] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.84205028e-17 7.50000000e-01]] cellpar = Cell([[0.9675094970049957, 2.1963178707483217e-25, -5.843409126367818e-34], [3.7593539149789597e-25, 0.9675094970049898, 1.9143763468803277e-16], [-4.63347361255567e-34, 8.647234596068887e-17, 0.27852677794101927]]) forces = [[ 6.71344575e-17 -4.80017946e-33 -1.54613421e-17] [ 1.47695807e-16 -3.65882793e-16 -3.20098098e-17] [-1.34268915e-16 -1.82941397e-16 -3.61979581e-32] [-3.22245396e-16 1.07415132e-16 -7.73067105e-18]] stress = [ 3.87869709e+17 3.87869709e+17 3.88047030e+17 -1.97200789e+02 5.91747189e-16 -1.93178860e-24] energy per atom = -4215789015815347.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0