element(s):
['Cr']
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:
['3.6528']
model name:
Sim_LAMMPS_Buckingham_WangShinShin_2019_CrO__SM_295921111679_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Cr']
representative atom coordinates = [[0 0 0]]
spacegroup = 225
cell = [[3.6528, 0, 0], [0, 3.6528, 0], [0, 0, 3.6528]]
=========================================
Step Time Energy fmax
BFGS: 0 16:17:17 -325.330490 53.306697
BFGS: 1 16:17:17 -321.313917 50.336916
BFGS: 2 16:17:17 -317.395516 47.552615
BFGS: 3 16:17:17 -313.571732 44.939766
BFGS: 4 16:17:17 -309.838621 42.487491
BFGS: 5 16:17:17 -306.193499 40.183568
BFGS: 6 16:17:17 -302.633014 38.017660
BFGS: 7 16:17:17 -299.154454 35.980141
BFGS: 8 16:17:17 -295.754784 34.062123
BFGS: 9 16:17:17 -292.431621 29.983899
BFGS: 10 16:17:17 -289.182396 28.325965
BFGS: 11 16:17:17 -286.004563 26.764676
BFGS: 12 16:17:17 -282.895832 25.293615
BFGS: 13 16:17:17 -279.854127 23.906818
BFGS: 14 16:17:17 -276.877132 22.598197
BFGS: 15 16:17:17 -273.962674 21.364131
BFGS: 16 16:17:17 -271.108810 20.199080
BFGS: 17 16:17:17 -268.313794 19.098649
BFGS: 18 16:17:17 -265.575859 18.058775
BFGS: 19 16:17:17 -262.893293 17.075689
BFGS: 20 16:17:17 -260.264341 16.145912
BFGS: 21 16:17:17 -257.687394 15.266187
BFGS: 22 16:17:18 -255.161168 14.433313
BFGS: 23 16:17:18 -252.683822 13.644793
BFGS: 24 16:17:18 -250.254130 12.897810
BFGS: 25 16:17:18 -247.870751 12.189903
BFGS: 26 16:17:18 -245.532337 11.518786
BFGS: 27 16:17:18 -243.237668 10.882307
BFGS: 28 16:17:18 -240.985453 10.278487
BFGS: 29 16:17:18 -238.774551 9.705445
BFGS: 30 16:17:18 -236.603881 9.161418
BFGS: 31 16:17:18 -234.472693 8.644201
BFGS: 32 16:17:18 -232.379100 8.153528
BFGS: 33 16:17:18 -230.322595 7.687246
BFGS: 34 16:17:18 -228.302193 7.244010
BFGS: 35 16:17:18 -226.316884 6.822580
BFGS: 36 16:17:18 -224.365845 6.421746
BFGS: 37 16:17:18 -222.448163 6.040406
BFGS: 38 16:17:18 -220.563007 5.677511
BFGS: 39 16:17:18 -218.709500 5.332096
BFGS: 40 16:17:18 -216.886902 5.003221
BFGS: 41 16:17:18 -215.094438 4.690023
BFGS: 42 16:17:18 -213.331366 4.391683
BFGS: 43 16:17:18 -211.596935 4.107441
BFGS: 44 16:17:18 -209.890766 3.836164
BFGS: 45 16:17:18 -208.211541 2.751908
BFGS: 46 16:17:18 -206.559028 2.518079
BFGS: 47 16:17:18 -204.932622 2.295558
BFGS: 48 16:17:18 -203.331520 2.083828
BFGS: 49 16:17:18 -201.755330 1.882287
BFGS: 50 16:17:18 -200.203341 1.690464
BFGS: 51 16:17:18 -198.675056 1.507856
BFGS: 52 16:17:18 -197.169948 1.334004
BFGS: 53 16:17:18 -195.687485 1.168476
BFGS: 54 16:17:18 -194.227129 1.010873
BFGS: 55 16:17:18 -192.788405 0.860802
BFGS: 56 16:17:18 -191.370846 0.717895
BFGS: 57 16:17:18 -189.973970 0.581809
BFGS: 58 16:17:18 -188.597331 0.452216
BFGS: 59 16:17:18 -187.240511 0.328798
BFGS: 60 16:17:18 -185.903088 0.211259
BFGS: 61 16:17:18 -184.584628 0.099325
BFGS: 62 16:17:18 -183.430228 0.004481
BFGS: 63 16:17:18 -183.376058 0.000096
BFGS: 64 16:17:18 -183.374875 0.000000
BFGS: 65 16:17:18 -183.374875 0.000000
BFGS: 66 16:17:18 -183.374875 0.000000
BFGS: 67 16:17:18 -183.374874 0.000000
BFGS: 68 16:17:18 -183.374874 0.000000
BFGS: 69 16:17:18 -183.374874 0.000000
Minimization converged after 69 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.0100614589228893e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cr', 'Cr', 'Cr', 'Cr']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[2.53396839e-48 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 9.50998258e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 1.42649739e-33]]
cellpar = Cell([[6.480533237169788, 2.2387319593862308e-32, 7.751251840492916e-32], [-1.4801132843569227e-32, 6.480533237169788, -4.8583945742848365e-17], [4.2255146991877013e-32, -4.858394574284839e-17, 6.480533237169788]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-2.01006146e-10 -2.01006146e-10 -2.01006146e-10 -1.91389134e-25
-6.11445478e-36 -3.57278092e-51]
energy per atom = -45.84371848484188
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0