element(s): ['H'] 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: 4 Parameter values for parameter set 0: ['4.651', '0.79916147'] Parameter values for parameter set 1: ['3.302', '1.6282556'] Parameter values for parameter set 2: ['3.446', '1.6268717'] Parameter values for parameter set 3: ['3.5577', '1.6337803'] model name: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[4.651, 0, 0], [-2.3255, 4.0278841530014, 0], [0, 0, 3.7169]] ========================================= Step Time Energy fmax BFGS: 0 13:59:50 -0.011033 0.009497 BFGS: 1 13:59:50 -0.011036 0.009499 BFGS: 2 13:59:50 -0.012137 0.009908 BFGS: 3 13:59:50 -0.013257 0.009963 BFGS: 4 13:59:50 -0.014348 0.009513 BFGS: 5 13:59:50 -0.015329 0.008278 BFGS: 6 13:59:50 -0.015251 0.010149 BFGS: 7 13:59:50 -0.015581 0.002095 BFGS: 8 13:59:50 -0.015582 0.001603 BFGS: 9 13:59:50 -0.015582 0.001647 BFGS: 10 13:59:50 -0.015582 0.001880 BFGS: 11 13:59:50 -0.015584 0.002161 BFGS: 12 13:59:50 -0.015587 0.002704 BFGS: 13 13:59:50 -0.015597 0.003617 BFGS: 14 13:59:50 -0.015625 0.005374 BFGS: 15 13:59:50 -0.015695 0.008112 BFGS: 16 13:59:50 -0.015777 0.007397 BFGS: 17 13:59:50 -0.015825 0.005405 BFGS: 18 13:59:50 -0.015918 0.005341 BFGS: 19 13:59:50 -0.015738 0.009125 BFGS: 20 13:59:50 -0.016038 0.000544 BFGS: 21 13:59:50 -0.016039 0.000309 BFGS: 22 13:59:50 -0.016039 0.000117 BFGS: 23 13:59:50 -0.016039 0.000133 BFGS: 24 13:59:51 -0.016039 0.000456 BFGS: 25 13:59:51 -0.016039 0.000099 BFGS: 26 13:59:51 -0.016039 0.000083 BFGS: 27 13:59:51 -0.016039 0.000556 BFGS: 28 13:59:51 -0.016039 0.000072 BFGS: 29 13:59:51 -0.016039 0.000041 BFGS: 30 13:59:51 -0.016039 0.000064 BFGS: 31 13:59:51 -0.016039 0.000000 BFGS: 32 13:59:51 -0.016039 0.000000 Minimization converged after 32 steps. Maximum force component: 1.777566910591248e-35 eV/Angstrom Maximum stress component: 2.6917061292227278e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[4.43023444113523, 1.8017289433296296e-16, -1.9243155726567568e-38], [-2.215117220567615, 3.836695570743865, 3.425622240007006e-37], [-3.162325229488474e-37, -3.787161365465713e-37, 2.974337570406329]]) forces = [[ 1.77756691e-35 7.22917442e-52 -7.72103538e-74] [ 1.77756691e-35 7.22917442e-52 -7.72103538e-74]] stress = [-2.69170613e-12 -2.69170613e-12 -1.64422408e-12 4.21922705e-36 -2.43206286e-49 -1.72258761e-28] energy per atom = -0.00801961170174022 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.302, 0, 0], [-1.651, 2.8596158832962, 0], [0, 0, 5.3765]] ========================================= Step Time Energy fmax BFGS: 0 13:59:52 -0.016991 0.012257 BFGS: 1 13:59:52 -0.016998 0.012259 BFGS: 2 13:59:52 -0.018845 0.012573 BFGS: 3 13:59:52 -0.020695 0.012162 BFGS: 4 13:59:52 -0.022395 0.010497 BFGS: 5 13:59:52 -0.023669 0.005615 BFGS: 6 13:59:52 -0.022401 0.027476 BFGS: 7 13:59:52 -0.023699 0.003140 BFGS: 8 13:59:52 -0.023700 0.002329 BFGS: 9 13:59:52 -0.023700 0.002388 BFGS: 10 13:59:52 -0.023701 0.002637 BFGS: 11 13:59:52 -0.023703 0.002533 BFGS: 12 13:59:52 -0.023706 0.001734 BFGS: 13 13:59:52 -0.023708 0.000629 BFGS: 14 13:59:52 -0.023709 0.000172 BFGS: 15 13:59:52 -0.023709 0.000018 BFGS: 16 13:59:52 -0.023709 0.000002 BFGS: 17 13:59:52 -0.023709 0.000000 BFGS: 18 13:59:52 -0.023709 0.000000 Minimization converged after 18 steps. Maximum force component: 1.1414570604028296e-33 eV/Angstrom Maximum stress component: 5.404193291435519e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.9633919544410054, 1.3758602746906434e-16, -2.819671316396095e-38], [-1.4816959772205027, 2.566372713916328, -1.2240019329636008e-37], [2.6769552556358268e-36, 1.2056689378574634e-36, 4.839936229340905]]) forces = [[-1.14145706e-33 6.59020541e-34 3.10712604e-34] [ 1.14145706e-33 -6.59020541e-34 -3.10712604e-34]] stress = [ 5.40419329e-11 5.40419329e-11 2.37198649e-11 -3.23027785e-36 -5.59500536e-36 -5.47260128e-27] energy per atom = -0.011854385391435482 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.446, 0, 0], [-1.723, 2.9843235414412, 0], [0, 0, 5.6062]] ========================================= Step Time Energy fmax BFGS: 0 13:59:53 -0.013976 0.011391 BFGS: 1 13:59:53 -0.013982 0.011394 BFGS: 2 13:59:53 -0.015757 0.012321 BFGS: 3 13:59:53 -0.017644 0.012965 BFGS: 4 13:59:53 -0.019596 0.013036 BFGS: 5 13:59:53 -0.021494 0.012126 BFGS: 6 13:59:53 -0.023114 0.009300 BFGS: 7 13:59:53 -0.022991 0.022617 BFGS: 8 13:59:53 -0.023501 0.007878 BFGS: 9 13:59:53 -0.023681 0.005006 BFGS: 10 13:59:53 -0.023658 0.007781 BFGS: 11 13:59:53 -0.023700 0.002662 BFGS: 12 13:59:53 -0.023700 0.002545 BFGS: 13 13:59:54 -0.023701 0.001894 BFGS: 14 13:59:54 -0.023703 0.001832 BFGS: 15 13:59:54 -0.023706 0.001631 BFGS: 16 13:59:54 -0.023708 0.000880 BFGS: 17 13:59:54 -0.023709 0.000312 BFGS: 18 13:59:54 -0.023709 0.000056 BFGS: 19 13:59:54 -0.023709 0.000003 BFGS: 20 13:59:54 -0.023709 0.000000 BFGS: 21 13:59:54 -0.023709 0.000000 Minimization converged after 21 steps. Maximum force component: 2.4857008214925e-33 eV/Angstrom Maximum stress component: 2.567163491188528e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.9633919460610243, -1.027219773388677e-17, 9.414580235244165e-38], [-1.4816959730305121, 2.5663727066590525, 1.473762762695724e-36], [1.0634543247113563e-36, 1.7511755974863381e-37, 4.839936212509856]]) forces = [[-3.32924975e-34 -7.41398107e-34 -2.48570082e-33] [ 3.32924975e-34 7.41398107e-34 2.48570082e-33]] stress = [-1.97703971e-10 -1.97703971e-10 -2.56716349e-10 5.16844460e-35 2.15785659e-46 -2.27780291e-26] energy per atom = -0.011854385391435464 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.5577, 0, 0], [-1.77885, 3.0810585790439, 0], [0, 0, 5.8125]] ========================================= Step Time Energy fmax BFGS: 0 13:59:55 -0.011810 0.010265 BFGS: 1 13:59:55 -0.011814 0.010268 BFGS: 2 13:59:55 -0.013441 0.011425 BFGS: 3 13:59:55 -0.015233 0.012501 BFGS: 4 13:59:55 -0.017159 0.013309 BFGS: 5 13:59:55 -0.019171 0.013618 BFGS: 6 13:59:55 -0.021161 0.012833 BFGS: 7 13:59:55 -0.022907 0.010084 BFGS: 8 13:59:55 -0.023307 0.016548 BFGS: 9 13:59:55 -0.023431 0.008298 BFGS: 10 13:59:55 -0.023667 0.005880 BFGS: 11 13:59:55 -0.023181 0.018762 BFGS: 12 13:59:55 -0.023708 0.000631 BFGS: 13 13:59:55 -0.023709 0.000213 BFGS: 14 13:59:55 -0.023709 0.000153 BFGS: 15 13:59:55 -0.023709 0.000149 BFGS: 16 13:59:55 -0.023709 0.000101 BFGS: 17 13:59:55 -0.023709 0.000086 BFGS: 18 13:59:55 -0.023709 0.000036 BFGS: 19 13:59:55 -0.023709 0.000012 BFGS: 20 13:59:55 -0.023709 0.000002 BFGS: 21 13:59:55 -0.023709 0.000000 BFGS: 22 13:59:55 -0.023709 0.000000 Minimization converged after 22 steps. Maximum force component: 5.707285309348662e-34 eV/Angstrom Maximum stress component: 1.4680247460942433e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.963391958249303, -2.5436897624984602e-17, 1.2311534887681035e-38], [-1.4816959791246516, 2.5663727172144113, 2.9904278689556665e-38], [-1.2133090323075234e-37, 3.082397187848794e-37, 4.8399362295819355]]) forces = [[ 5.70728531e-34 -3.29510271e-34 -2.25882614e-72] [-3.80485687e-34 3.29510271e-34 3.04919793e-72]] stress = [ 1.46802475e-10 1.46802475e-10 6.29394940e-11 1.55053337e-35 2.68560257e-35 -4.82857172e-27] energy per atom = -0.011854385391435494 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1, 2, 3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1