Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Co hcp EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 [4.500390107568819, 7.349106271341805] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[ 22.50195054 0. 0. ] [-11.25097527 19.4872608 0. ] [ 0. 0. 36.74553136]] Unrelaxed Cell Vector: [22.501950537844095, -11.250975268922048, 19.487260800473898, 0.0, 0.0, 36.74553135670902] Unrelaxed Cell Energy: -644.5391600869182 Energy of Unrelaxed Cell With Vacancy: -644.5391600869182 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:03 -641.741570* 0.6056 FIRE: 1 13:27:03 -641.740807* 0.5916 FIRE: 2 13:27:03 -641.738027* 0.5644 FIRE: 3 13:27:03 -641.730879* 0.5258 FIRE: 4 13:27:03 -641.716274* 0.4791 FIRE: 5 13:27:03 -641.690825* 0.4275 FIRE: 6 13:27:03 -641.651221* 0.3757 FIRE: 7 13:27:03 -641.594837* 0.3309 FIRE: 8 13:27:03 -641.510936* 0.3081 FIRE: 9 13:27:03 -641.389725* 0.3489 FIRE: 10 13:27:03 -641.236418* 0.4641 FIRE: 11 13:27:03 -641.062553* 0.6521 FIRE: 12 13:27:03 -640.864103* 0.9115 FIRE: 13 13:27:03 -640.633592* 1.2594 FIRE: 14 13:27:03 -640.363657* 1.6510 FIRE: 15 13:27:03 -640.048862* 1.9569 FIRE: 16 13:27:03 -639.690811* 2.1027 FIRE: 17 13:27:03 -639.299126* 2.0623 FIRE: 18 13:27:03 -638.885686* 2.0288 FIRE: 19 13:27:03 -638.462801* 2.0657 FIRE: 20 13:27:03 -638.038541* 2.0447 FIRE: 21 13:27:03 -637.621220* 1.9527 FIRE: 22 13:27:03 -637.219597* 1.8431 FIRE: 23 13:27:03 -636.838998* 1.7188 FIRE: 24 13:27:03 -636.477844* 1.5763 FIRE: 25 13:27:03 -636.131458* 1.4539 FIRE: 26 13:27:03 -635.795990* 1.3588 FIRE: 27 13:27:03 -635.469264* 1.2882 FIRE: 28 13:27:03 -635.146589* 1.1946 FIRE: 29 13:27:03 -634.832916* 1.0780 FIRE: 30 13:27:03 -634.546019* 0.9621 FIRE: 31 13:27:03 -634.310092* 1.0273 FIRE: 32 13:27:03 -634.136664* 1.0267 FIRE: 33 13:27:03 -634.016846* 0.9048 FIRE: 34 13:27:03 -633.925543* 0.8409 FIRE: 35 13:27:03 -633.830799* 0.9711 FIRE: 36 13:27:03 -633.706548* 1.1305 FIRE: 37 13:27:03 -633.536252* 1.2759 FIRE: 38 13:27:03 -633.314788* 1.3622 FIRE: 39 13:27:03 -633.045245* 1.3699 FIRE: 40 13:27:03 -632.736580* 1.2997 FIRE: 41 13:27:03 -632.400805* 1.1577 FIRE: 42 13:27:03 -632.050077* 0.9790 FIRE: 43 13:27:03 -631.694561* 0.9175 FIRE: 44 13:27:03 -631.340831* 0.8738 FIRE: 45 13:27:03 -630.991312* 0.8596 FIRE: 46 13:27:03 -630.644852* 0.8683 FIRE: 47 13:27:03 -630.296072* 0.8935 FIRE: 48 13:27:03 -629.940129* 0.9215 FIRE: 49 13:27:03 -629.574800* 0.9623 FIRE: 50 13:27:03 -629.200423* 1.0201 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 12.543680 Iterations: 182 Function evaluations: 416 Current VFE: 12.543680247666202 Energy of Supercell: -644.5391600869182 Unrelaxed Cell Volume: 16112.966159155907 Current Relaxed Cell Volume: 15769.62145715869 Current Relaxation Volume: 343.34470199721727 Current Cell: [[ 2.24577538e+01 0.00000000e+00 0.00000000e+00] [-1.12288772e+01 1.94489847e+01 0.00000000e+00] [ 1.54409326e-04 5.03368366e-05 3.61042241e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:04 -629.417323* 1.2388 FIRE: 1 13:27:04 -629.326599* 1.2839 FIRE: 2 13:27:04 -629.122634* 1.3506 FIRE: 3 13:27:04 -628.814272* 1.3914 FIRE: 4 13:27:04 -628.464836* 1.3834 FIRE: 5 13:27:04 -628.081008* 1.3398 FIRE: 6 13:27:04 -627.669331* 1.3979 FIRE: 7 13:27:04 -627.235642* 1.4258 FIRE: 8 13:27:04 -626.784549* 1.5615 FIRE: 9 13:27:04 -626.320037* 1.6918 FIRE: 10 13:27:04 -625.845717* 1.7698 FIRE: 11 13:27:04 -625.364530* 1.7871 FIRE: 12 13:27:04 -624.880156* 1.7300 FIRE: 13 13:27:04 -624.397174* 1.5874 FIRE: 14 13:27:04 -623.920683* 1.3773 FIRE: 15 13:27:04 -623.453442* 1.4406 FIRE: 16 13:27:04 -622.996671* 1.4797 FIRE: 17 13:27:04 -622.550765* 1.4841 FIRE: 18 13:27:04 -622.114794* 1.4455 FIRE: 19 13:27:04 -621.688255* 1.3617 FIRE: 20 13:27:04 -621.271405* 1.2542 FIRE: 21 13:27:04 -620.864387* 1.1908 FIRE: 22 13:27:04 -620.467298* 1.2225 FIRE: 23 13:27:04 -620.079019* 1.2396 FIRE: 24 13:27:04 -619.695929* 1.2394 FIRE: 25 13:27:04 -619.313948* 1.2204 FIRE: 26 13:27:04 -618.929647* 1.1842 FIRE: 27 13:27:04 -618.540662* 1.1348 FIRE: 28 13:27:04 -618.145595* 1.0737 FIRE: 29 13:27:04 -617.743750* 1.0054 FIRE: 30 13:27:04 -617.334414* 0.9613 FIRE: 31 13:27:04 -616.915692* 0.9363 FIRE: 32 13:27:04 -616.485240* 0.9065 FIRE: 33 13:27:04 -616.040553* 0.8754 FIRE: 34 13:27:04 -615.579212* 0.8744 FIRE: 35 13:27:04 -615.099025* 0.9342 FIRE: 36 13:27:04 -614.598190* 0.9733 FIRE: 37 13:27:04 -614.075333* 0.9664 FIRE: 38 13:27:04 -613.529485* 1.0664 FIRE: 39 13:27:04 -612.960697* 1.1790 FIRE: 40 13:27:04 -612.369469* 1.2808 FIRE: 41 13:27:04 -611.757662* 1.3685 FIRE: 42 13:27:04 -611.128830* 1.4355 FIRE: 43 13:27:04 -610.487250* 1.4686 FIRE: 44 13:27:04 -609.836995* 1.4624 FIRE: 45 13:27:04 -609.181101* 1.4172 FIRE: 46 13:27:04 -608.521372* 1.4608 FIRE: 47 13:27:04 -607.859451* 1.5066 FIRE: 48 13:27:04 -607.196575* 1.6735 FIRE: 49 13:27:04 -606.533078* 1.8033 FIRE: 50 13:27:04 -605.869350* 1.8865 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 35.470542 Iterations: 245 Function evaluations: 481 Current VFE: 35.47054185411514 Energy of Supercell: -644.5391600869182 Unrelaxed Cell Volume: 16112.966159155907 Current Relaxed Cell Volume: 15676.389496858423 Current Relaxation Volume: 436.5766622974843 Current Cell: [[ 2.28390359e+01 0.00000000e+00 0.00000000e+00] [-1.14195183e+01 1.97791961e+01 0.00000000e+00] [ 1.52410860e-04 5.11043288e-05 3.47024104e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:06 -606.490462* 1.6288 FIRE: 1 13:27:06 -606.234781* 1.7174 FIRE: 2 13:27:06 -605.711344* 1.8265 FIRE: 3 13:27:06 -605.145458* 1.8620 FIRE: 4 13:27:06 -604.547484* 1.8281 FIRE: 5 13:27:06 -603.926395* 1.7944 FIRE: 6 13:27:06 -603.290810* 1.9334 FIRE: 7 13:27:06 -602.647539* 2.0984 FIRE: 8 13:27:06 -602.000708* 2.2584 FIRE: 9 13:27:06 -601.353728* 2.3907 FIRE: 10 13:27:06 -600.708814* 2.4926 FIRE: 11 13:27:06 -600.067258* 2.5753 FIRE: 12 13:27:06 -599.429893* 2.6359 FIRE: 13 13:27:06 -598.797296* 2.6610 FIRE: 14 13:27:06 -598.169873* 2.5825 FIRE: 15 13:27:06 -597.547348* 2.3672 FIRE: 16 13:27:06 -596.928626* 2.0441 FIRE: 17 13:27:06 -596.372325* 1.6919 FIRE: 18 13:27:06 -595.853954* 1.4163 FIRE: 19 13:27:06 -595.330737* 1.2358 FIRE: 20 13:27:06 -594.799882* 1.2443 FIRE: 21 13:27:06 -594.258574* 1.3701 FIRE: 22 13:27:06 -593.704517* 1.4816 FIRE: 23 13:27:06 -593.135609* 1.5714 FIRE: 24 13:27:06 -592.550466* 1.6364 FIRE: 25 13:27:06 -591.949618* 1.6721 FIRE: 26 13:27:06 -591.335006* 1.6848 FIRE: 27 13:27:06 -590.709727* 1.8456 FIRE: 28 13:27:06 -590.077786* 1.9388 FIRE: 29 13:27:06 -589.442761* 1.9641 FIRE: 30 13:27:06 -588.859358* 1.9169 FIRE: 31 13:27:06 -588.316585* 1.7874 FIRE: 32 13:27:06 -587.787366* 1.6965 FIRE: 33 13:27:06 -587.345046* 1.8118 FIRE: 34 13:27:06 -586.943647* 1.8818 FIRE: 35 13:27:06 -586.532357* 1.8569 FIRE: 36 13:27:06 -586.104331* 1.7401 FIRE: 37 13:27:06 -585.653434* 1.5371 FIRE: 38 13:27:06 -585.174019* 1.5273 FIRE: 39 13:27:06 -584.659702* 1.5794 FIRE: 40 13:27:06 -584.107328* 1.6085 FIRE: 41 13:27:06 -583.520371* 1.6116 FIRE: 42 13:27:06 -582.907855* 1.5857 FIRE: 43 13:27:06 -582.284234* 1.5276 FIRE: 44 13:27:06 -581.666269* 1.7076 FIRE: 45 13:27:06 -581.070379* 1.8384 FIRE: 46 13:27:06 -580.509538* 1.8748 FIRE: 47 13:27:06 -579.990733* 1.8205 FIRE: 48 13:27:06 -579.514259* 1.6862 FIRE: 49 13:27:06 -579.074131* 1.5691 FIRE: 50 13:27:06 -578.659229* 1.5845 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 63.014219 Iterations: 224 Function evaluations: 464 Current VFE: 63.01421919323525 Energy of Supercell: -644.5391600869182 Unrelaxed Cell Volume: 16112.966159155907 Current Relaxed Cell Volume: 15155.926457227433 Current Relaxation Volume: 957.0397019284737 Current Cell: [[ 2.24931105e+01 0.00000000e+00 0.00000000e+00] [-1.12465554e+01 1.94796092e+01 0.00000000e+00] [ 1.55105683e-04 5.24896926e-05 3.45901729e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:08 -578.946784* 1.9716 FIRE: 1 13:27:08 -578.965871* 1.9725 FIRE: 2 13:27:08 -578.872212* 1.9333 FIRE: 3 13:27:08 -578.634375* 1.8779 FIRE: 4 13:27:08 -578.286894* 1.9761 FIRE: 5 13:27:08 -577.857832* 2.0362 FIRE: 6 13:27:08 -577.367822* 2.0578 FIRE: 7 13:27:08 -576.831661* 2.0396 FIRE: 8 13:27:08 -576.258919* 1.9809 FIRE: 9 13:27:08 -575.656674* 1.8829 FIRE: 10 13:27:08 -575.031236* 2.0080 FIRE: 11 13:27:08 -574.387777* 2.1069 FIRE: 12 13:27:08 -573.731222* 2.1602 FIRE: 13 13:27:08 -573.067178* 2.1579 FIRE: 14 13:27:08 -572.402000* 2.0883 FIRE: 15 13:27:08 -571.742624* 1.9414 FIRE: 16 13:27:08 -571.094940* 1.9469 FIRE: 17 13:27:08 -570.463444* 2.0503 FIRE: 18 13:27:08 -569.851868* 2.1290 FIRE: 19 13:27:08 -569.261239* 2.1753 FIRE: 20 13:27:08 -568.691051* 2.1717 FIRE: 21 13:27:08 -568.222151* 2.1066 FIRE: 22 13:27:08 -567.964055* 1.9727 FIRE: 23 13:27:08 -567.743362* 1.8186 FIRE: 24 13:27:08 -567.518529* 1.6795 FIRE: 25 13:27:08 -567.285430* 1.5581 FIRE: 26 13:27:08 -567.044712* 1.4423 FIRE: 27 13:27:08 -566.780858* 1.3307 FIRE: 28 13:27:08 -566.488527* 1.2453 FIRE: 29 13:27:08 -566.164043* 1.2821 FIRE: 30 13:27:08 -565.895186* 1.3133 FIRE: 31 13:27:08 -565.609976* 1.3116 FIRE: 32 13:27:08 -565.309765* 1.2688 FIRE: 33 13:27:08 -565.005785* 1.1728 FIRE: 34 13:27:08 -564.744268* 1.0297 FIRE: 35 13:27:08 -564.488282* 0.8835 FIRE: 36 13:27:08 -564.237626* 0.8540 FIRE: 37 13:27:08 -563.989287* 0.8136 FIRE: 38 13:27:08 -563.781186* 0.7503 FIRE: 39 13:27:08 -563.601886* 0.6892 FIRE: 40 13:27:08 -563.420292* 0.8308 FIRE: 41 13:27:08 -563.242682* 1.1505 FIRE: 42 13:27:08 -563.106993* 1.4154 FIRE: 43 13:27:08 -563.011165* 1.5901 FIRE: 44 13:27:08 -562.963407* 1.6501 FIRE: 45 13:27:08 -562.968672* 1.5879 FIRE: 46 13:27:08 -563.096661* 1.4099 FIRE: 47 13:27:08 -563.326150* 1.1381 FIRE: 48 13:27:08 -563.565201* 0.8071 FIRE: 49 13:27:08 -563.801710* 0.4554 FIRE: 50 13:27:08 -564.025479* 0.3353 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 77.888506 Iterations: 201 Function evaluations: 427 Current VFE: 77.88850554258624 Energy of Supercell: -644.5391600869182 Unrelaxed Cell Volume: 16112.966159155907 Current Relaxed Cell Volume: 14999.568320363724 Current Relaxation Volume: 1113.3978387921834 Current Cell: [[ 2.24172325e+01 0.00000000e+00 0.00000000e+00] [-1.12086199e+01 1.94138919e+01 0.00000000e+00] [ 1.61792799e-04 5.36611649e-05 3.44654661e+01]] System Collapsed. System Energy significantly changed.