element(s): ['He'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1026'] model name: TT_Modified_HellmannBichVogel_2007_He__MO_126942667206_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['He'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.1026, 0, 0], [0, 4.1026, 0], [0, 0, 4.1026]] ========================================= Step Time Energy fmax BFGS: 0 15:15:06 -13.435129 8.923991 BFGS: 1 15:15:07 -14.845928 9.904101 BFGS: 2 15:15:07 -16.411884 10.994749 BFGS: 3 15:15:07 -18.152874 12.209917 BFGS: 4 15:15:07 -20.083899 13.561232 BFGS: 5 15:15:07 -22.228896 15.065660 BFGS: 6 15:15:07 -24.612129 16.740798 BFGS: 7 15:15:07 -27.274336 18.614346 BFGS: 8 15:15:07 -30.219587 20.693035 BFGS: 9 15:15:07 -33.494087 23.008636 BFGS: 10 15:15:07 -37.135387 25.588532 BFGS: 11 15:15:07 -41.194727 28.469138 BFGS: 12 15:15:07 -45.701097 31.673707 BFGS: 13 15:15:07 -50.715203 35.245701 BFGS: 14 15:15:07 -56.304461 39.233858 BFGS: 15 15:15:07 -62.516568 43.674882 BFGS: 16 15:15:07 -69.432504 48.627694 BFGS: 17 15:15:07 -77.142787 54.158711 BFGS: 18 15:15:07 -85.720498 60.323341 BFGS: 19 15:15:07 -95.302141 67.221461 BFGS: 20 15:15:07 -105.950899 74.902887 BFGS: 21 15:15:07 -117.817742 83.479422 BFGS: 22 15:15:07 -131.044814 93.058172 BFGS: 23 15:15:07 -145.791307 103.759689 BFGS: 24 15:15:07 -162.255046 115.734729 BFGS: 25 15:15:07 -180.604063 129.112362 BFGS: 26 15:15:07 -201.071935 144.072425 BFGS: 27 15:15:07 -223.933323 160.828905 BFGS: 28 15:15:07 -249.437160 179.576272 BFGS: 29 15:15:07 -277.931282 200.590196 BFGS: 30 15:15:07 -309.780437 224.162843 BFGS: 31 15:15:07 -345.357572 250.593944 BFGS: 32 15:15:07 -385.146538 280.279833 BFGS: 33 15:15:07 -429.649450 313.635161 BFGS: 34 15:15:07 -479.470411 351.167953 BFGS: 35 15:15:07 -535.254592 393.426252 BFGS: 36 15:15:07 -597.801322 441.105790 BFGS: 37 15:15:07 -667.929839 494.925252 BFGS: 38 15:15:07 -746.675993 555.819489 BFGS: 39 15:15:07 -835.131017 624.785363 BFGS: 40 15:15:07 -934.603113 703.047640 BFGS: 41 15:15:07 -1046.629065 792.083042 BFGS: 42 15:15:07 -1172.922271 893.572234 BFGS: 43 15:15:08 -1315.495834 1009.542087 BFGS: 44 15:15:08 -1476.722120 1142.449570 BFGS: 45 15:15:08 -1659.300338 1295.159513 BFGS: 46 15:15:08 -1866.507470 1471.264449 BFGS: 47 15:15:08 -2102.159020 1675.072348 BFGS: 48 15:15:08 -2370.811238 1911.895748 BFGS: 49 15:15:08 -2677.836576 2188.196406 BFGS: 50 15:15:08 -3029.789356 2512.139493 BFGS: 51 15:15:08 -3434.531816 2893.860890 BFGS: 52 15:15:08 -3901.676622 3346.210860 BFGS: 53 15:15:08 -4442.937610 3885.426085 BFGS: 54 15:15:08 -5072.941482 4532.588806 BFGS: 55 15:15:08 -5809.807823 5314.853296 BFGS: 56 15:15:08 -6676.277884 6267.692695 BFGS: 57 15:15:08 -7701.412380 7438.400500 BFGS: 58 15:15:08 -8922.303593 8889.986225 BFGS: 59 15:15:09 -10387.248555 10708.279401 BFGS: 60 15:15:09 -12159.668868 13011.386619 BFGS: 61 15:15:09 -14323.908772 15964.203551 BFGS: 62 15:15:09 -16994.064936 19801.489953 BFGS: 63 15:15:09 -20326.643400 24862.962845 BFGS: 64 15:15:09 -24540.605019 31651.545520 BFGS: 65 15:15:10 -29947.937651 40927.830634 BFGS: 66 15:15:10 -28233.635634 50038.356210 BFGS: 67 15:15:10 -37036.794272 68452.602185 BFGS: 68 15:15:11 -49206.950535 95590.826643 BFGS: 69 15:15:11 -66420.817168 136864.149037 BFGS: 70 15:15:12 -87113.168731 199345.686481 BFGS: 71 15:15:13 -124391.705509 307018.650440 BFGS: 72 15:15:15 -165503.834207 482132.215628 BFGS: 73 15:15:17 -252649.104006 827996.272294 BFGS: 74 15:15:21 -406335.864194 1539199.233214 BFGS: 75 15:15:27 -697812.325940 3185537.900334 BFGS: 76 15:15:38 -1380438.718996 7802559.820208 BFGS: 77 15:16:06 -3206620.214291 24523313.825563 Minimization stalled after 77 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1010180680.431876 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['He', 'He', 'He', 'He'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.90005816e-44 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.00294956e-32]] cellpar = Cell([[0.15384750464457053, 7.0924710437602314e-34, 8.808371377260471e-30], [-1.4272261143490291e-33, 0.15384750464454047, 3.0834351747556186e-17], [7.474641757781435e-30, 3.083435174750951e-17, 0.1538475046445474]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.01018068e+09 1.01018068e+09 1.01018068e+09 -2.20298685e-07 -1.52689125e-18 5.05528891e-34] energy per atom = -801655.0535727591 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0