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: Be hcp EAM_Dynamo_AgrawalMishraWard_2013_Be__MO_404563086984_000 [2.612561490621903, 4.349100453546807] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[13.06280745 0. 0. ] [-6.53140373 11.3127231 0. ] [ 0. 0. 21.74550227]] Unrelaxed Cell Vector: [13.062807453109516, -6.531403726554758, 11.312723099137543, 0.0, 0.0, 21.745502267734036] Unrelaxed Cell Energy: -343522.7253414371 Energy of Unrelaxed Cell With Vacancy: -343522.7253414371 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:46 -340738.524437* 6246.1962 FIRE: 1 13:53:46 -338366.774025* 11846.5201 FIRE: 2 13:53:46 -340340.129657* 7339.1805 FIRE: 3 13:53:46 -338504.196593* 11692.1997 FIRE: 4 13:53:46 -340408.893791* 7228.1387 FIRE: 5 13:53:46 -338567.170056* 10684.0695 FIRE: 6 13:53:46 -340423.958396* 7187.4261 FIRE: 7 13:53:46 -341966.956880* 1179.5557 FIRE: 8 13:53:46 -342008.871240* 832.5852 FIRE: 9 13:53:46 -342047.658637* 439.6574 FIRE: 10 13:53:46 -342044.476478* 599.3516 FIRE: 11 13:53:46 -342046.368271* 559.5812 FIRE: 12 13:53:46 -342049.640757* 483.1448 FIRE: 13 13:53:46 -342053.428051* 376.1242 FIRE: 14 13:53:46 -342056.780491* 247.4346 FIRE: 15 13:53:46 -342058.988709* 188.0071 FIRE: 16 13:53:46 -342059.923856* 229.4524 FIRE: 17 13:53:46 -342060.158374* 259.2091 FIRE: 18 13:53:46 -342060.263266* 257.5517 FIRE: 19 13:53:46 -342060.467644* 254.2622 FIRE: 20 13:53:46 -342060.761120* 249.3923 FIRE: 21 13:53:46 -342061.129163* 243.0219 FIRE: 22 13:53:46 -342061.554312* 235.2605 FIRE: 23 13:53:46 -342062.017700* 226.2501 FIRE: 24 13:53:46 -342062.500813* 216.1692 FIRE: 25 13:53:46 -342063.038308* 204.0369 FIRE: 26 13:53:46 -342063.616745* 189.8221 FIRE: 27 13:53:46 -342064.223597* 173.7459 FIRE: 28 13:53:46 -342064.858128* 156.4251 FIRE: 29 13:53:46 -342065.545492* 152.9838 FIRE: 30 13:53:46 -342066.345253* 174.1105 FIRE: 31 13:53:46 -342067.343781* 192.3769 FIRE: 32 13:53:46 -342068.625647* 196.9881 FIRE: 33 13:53:46 -342070.228967* 185.1394 FIRE: 34 13:53:46 -342072.109007* 156.6321 FIRE: 35 13:53:46 -342074.167767* 116.7513 FIRE: 36 13:53:46 -342076.404332* 119.9145 FIRE: 37 13:53:46 -342079.052312* 124.3689 FIRE: 38 13:53:46 -342082.413859* 128.2189 FIRE: 39 13:53:46 -342086.520057* 135.7960 FIRE: 40 13:53:46 -342091.272309* 198.0018 FIRE: 41 13:53:46 -342097.066017* 217.7093 FIRE: 42 13:53:46 -342104.238972* 162.6930 FIRE: 43 13:53:46 -342112.312224* 126.2400 FIRE: 44 13:53:46 -342121.397875* 133.8959 FIRE: 45 13:53:46 -342130.479197* 101.6300 FIRE: 46 13:53:46 -342137.796438* 72.0031 FIRE: 47 13:53:46 -342139.989798* 139.7489 FIRE: 48 13:53:46 -342140.329201* 92.6156 FIRE: 49 13:53:46 -342140.686805* 54.8817 FIRE: 50 13:53:46 -342140.916338* 90.0270 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 7.193048 Iterations: 385 Function evaluations: 686 Current VFE: 7.193048276356421 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3213.377713519247 Current Relaxation Volume: 0.08396855370438061 Current Cell: [[ 1.30647883e+01 0.00000000e+00 0.00000000e+00] [-6.53239424e+00 1.13144383e+01 0.00000000e+00] [-6.04840186e-05 -3.53064985e-05 2.17383412e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:51 -342141.441392* 73.7345 FIRE: 1 13:53:51 -336060.295589* 13007.3990 FIRE: 2 13:53:51 -341133.841515* 7894.3928 FIRE: 3 13:53:51 -336968.198375* 19145.9737 FIRE: 4 13:53:51 -340947.074761* 5972.3557 FIRE: 5 13:53:51 -337606.703502* 15280.9821 FIRE: 6 13:53:51 -340763.818279* 6160.9392 FIRE: 7 13:53:51 -341991.878308* 1933.1118 FIRE: 8 13:53:51 -342057.292627* 1403.6382 FIRE: 9 13:53:51 -342114.426412* 530.6714 FIRE: 10 13:53:51 -342103.766083* 796.6427 FIRE: 11 13:53:51 -342107.363660* 731.4967 FIRE: 12 13:53:51 -342113.480640* 623.2584 FIRE: 13 13:53:51 -342120.308659* 490.4440 FIRE: 14 13:53:51 -342125.902624* 329.5947 FIRE: 15 13:53:51 -342128.873142* 154.9970 FIRE: 16 13:53:51 -342129.168495* 288.0919 FIRE: 17 13:53:51 -342129.269769* 283.9953 FIRE: 18 13:53:51 -342129.467242* 275.8779 FIRE: 19 13:53:51 -342129.751178* 263.8964 FIRE: 20 13:53:51 -342130.107986* 248.2933 FIRE: 21 13:53:51 -342130.521398* 229.4032 FIRE: 22 13:53:51 -342130.973929* 207.6596 FIRE: 23 13:53:51 -342131.448537* 183.6065 FIRE: 24 13:53:51 -342131.981095* 155.1021 FIRE: 25 13:53:51 -342132.561276* 122.4154 FIRE: 26 13:53:51 -342133.179729* 120.2796 FIRE: 27 13:53:51 -342133.836792* 141.1031 FIRE: 28 13:53:51 -342134.552663* 158.8645 FIRE: 29 13:53:51 -342135.371128* 170.4392 FIRE: 30 13:53:51 -342136.347535* 172.4802 FIRE: 31 13:53:51 -342137.517183* 161.8697 FIRE: 32 13:53:51 -342138.852458* 136.4941 FIRE: 33 13:53:51 -342140.239727* 96.8361 FIRE: 34 13:53:51 -342141.538151* 72.4356 FIRE: 35 13:53:51 -342142.736365* 73.0820 FIRE: 36 13:53:51 -342143.960585* 77.7275 FIRE: 37 13:53:51 -342145.176570* 51.8798 FIRE: 38 13:53:51 -342146.027029* 56.2490 FIRE: 39 13:53:51 -342146.381875* 77.4617 FIRE: 40 13:53:51 -342146.386889* 43.1950 FIRE: 41 13:53:51 -342146.410549* 42.0516 FIRE: 42 13:53:51 -342146.452752* 39.9251 FIRE: 43 13:53:51 -342146.505648* 37.1019 FIRE: 44 13:53:51 -342146.562360* 33.9196 FIRE: 45 13:53:51 -342146.620020* 30.6537 FIRE: 46 13:53:51 -342146.679826* 31.5350 FIRE: 47 13:53:51 -342146.743769* 30.4865 FIRE: 48 13:53:51 -342146.818142* 27.0605 FIRE: 49 13:53:51 -342146.897067* 21.3825 FIRE: 50 13:53:51 -342146.969861* 16.3409 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.576199 Iterations: 234 Function evaluations: 459 Current VFE: 1.5761985792778432 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3213.1244340646044 Current Relaxation Volume: 0.33724800834716007 Current Cell: [[ 1.30665948e+01 0.00000000e+00 0.00000000e+00] [-6.53329764e+00 1.13160022e+01 0.00000000e+00] [-3.67559820e-05 -4.24995202e-05 2.17306190e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:54 -342147.058241* 33.5352 FIRE: 1 13:53:54 -336991.080235* 19883.6112 FIRE: 2 13:53:54 -340915.328634* 4656.8250 FIRE: 3 13:53:54 -338058.254551* 11035.3384 FIRE: 4 13:53:54 -340833.955537* 5411.2445 FIRE: 5 13:53:54 -337940.556713* 10574.6979 FIRE: 6 13:53:54 -340784.334537* 5031.8663 FIRE: 7 13:53:54 -342021.091312* 1009.7904 FIRE: 8 13:53:54 -342059.883315* 734.4775 FIRE: 9 13:53:54 -342095.636609* 319.4334 FIRE: 10 13:53:54 -342094.557579* 448.2900 FIRE: 11 13:53:54 -342096.602992* 423.4196 FIRE: 12 13:53:54 -342100.155389* 375.4634 FIRE: 13 13:53:54 -342104.306771* 307.9907 FIRE: 14 13:53:54 -342108.073040* 226.4177 FIRE: 15 13:53:54 -342110.744787* 225.3387 FIRE: 16 13:53:54 -342112.226589* 230.4375 FIRE: 17 13:53:54 -342113.097446* 228.0363 FIRE: 18 13:53:54 -342114.283115* 260.3593 FIRE: 19 13:53:54 -342116.541302* 264.7763 FIRE: 20 13:53:54 -342120.123851* 221.0649 FIRE: 21 13:53:54 -342124.295300* 134.5520 FIRE: 22 13:53:54 -342127.453867* 108.8071 FIRE: 23 13:53:54 -342128.935585* 171.2394 FIRE: 24 13:53:54 -342130.558510* 195.8882 FIRE: 25 13:53:54 -342133.819957* 161.2348 FIRE: 26 13:53:54 -342136.791742* 124.2042 FIRE: 27 13:53:54 -342137.470474* 151.7051 FIRE: 28 13:53:54 -342137.876561* 146.6533 FIRE: 29 13:53:54 -342138.512014* 137.0092 FIRE: 30 13:53:54 -342139.118769* 123.6220 FIRE: 31 13:53:54 -342139.505802* 107.7333 FIRE: 32 13:53:54 -342139.683886* 91.4261 FIRE: 33 13:53:54 -342139.836142* 90.1363 FIRE: 34 13:53:54 -342140.124823* 92.3693 FIRE: 35 13:53:54 -342140.632537* 80.2234 FIRE: 36 13:53:54 -342141.242033* 63.1971 FIRE: 37 13:53:54 -342141.682446* 49.6584 FIRE: 38 13:53:54 -342141.883857* 70.9058 FIRE: 39 13:53:54 -342142.195636* 77.1141 FIRE: 40 13:53:54 -342142.803352* 51.1557 FIRE: 41 13:53:54 -342143.307563* 69.1126 FIRE: 42 13:53:54 -342143.626780* 86.3741 FIRE: 43 13:53:54 -342144.256160* 44.6801 FIRE: 44 13:53:54 -342144.641566* 47.4133 FIRE: 45 13:53:54 -342144.701627* 43.2630 FIRE: 46 13:53:54 -342144.781083* 35.8392 FIRE: 47 13:53:54 -342144.836689* 26.8583 FIRE: 48 13:53:54 -342144.867823* 40.6824 FIRE: 49 13:53:54 -342144.911599* 46.5951 FIRE: 50 13:53:54 -342144.990939* 40.7974 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.513991 Iterations: 250 Function evaluations: 485 Current VFE: 3.513990881969221 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3213.3735049480033 Current Relaxation Volume: 0.08817712494828811 Current Cell: [[ 1.30649269e+01 0.00000000e+00 0.00000000e+00] [-6.53246394e+00 1.13145569e+01 0.00000000e+00] [-3.37286509e-05 -4.68328564e-05 2.17378544e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:56 -342145.120449* 42.6191 FIRE: 1 13:53:56 -334882.341580* 16202.3033 FIRE: 2 13:53:56 -341183.149400* 5047.9895 FIRE: 3 13:53:56 -336457.653753* 19737.3924 FIRE: 4 13:53:56 -341306.700476* 4123.8445 FIRE: 5 13:53:56 -336722.482173* 10605.4463 FIRE: 6 13:53:56 -341308.676779* 4061.7957 FIRE: 7 13:53:56 -342057.757031* 876.7992 FIRE: 8 13:53:56 -342089.253985* 628.4856 FIRE: 9 13:53:56 -342118.541778* 304.0867 FIRE: 10 13:53:56 -342118.941148* 466.8841 FIRE: 11 13:53:56 -342120.670142* 435.6084 FIRE: 12 13:53:56 -342123.670603* 375.4362 FIRE: 13 13:53:56 -342127.171251* 318.0756 FIRE: 14 13:53:56 -342130.336137* 262.5623 FIRE: 15 13:53:56 -342132.560364* 200.6032 FIRE: 16 13:53:56 -342133.753915* 153.4805 FIRE: 17 13:53:56 -342134.391403* 187.1760 FIRE: 18 13:53:56 -342135.212367* 224.7917 FIRE: 19 13:53:56 -342136.794087* 239.8710 FIRE: 20 13:53:56 -342139.269963* 205.0291 FIRE: 21 13:53:56 -342141.952782* 119.5717 FIRE: 22 13:53:56 -342143.470532* 61.0121 FIRE: 23 13:53:56 -342143.381615* 125.4730 FIRE: 24 13:53:56 -342143.543864* 117.4660 FIRE: 25 13:53:56 -342143.834197* 101.9800 FIRE: 26 13:53:56 -342144.192837* 80.0650 FIRE: 27 13:53:56 -342144.549676* 65.9751 FIRE: 28 13:53:56 -342144.843262* 61.4682 FIRE: 29 13:53:56 -342145.040738* 55.9097 FIRE: 30 13:53:56 -342145.153756* 65.1486 FIRE: 31 13:53:56 -342145.237914* 81.4022 FIRE: 32 13:53:56 -342145.354414* 89.7014 FIRE: 33 13:53:56 -342145.559738* 87.5961 FIRE: 34 13:53:56 -342145.863848* 73.3909 FIRE: 35 13:53:56 -342146.197738* 50.9776 FIRE: 36 13:53:56 -342146.436823* 39.3724 FIRE: 37 13:53:56 -342146.552647* 58.3850 FIRE: 38 13:53:56 -342146.701592* 70.1099 FIRE: 39 13:53:56 -342146.989472* 52.9976 FIRE: 40 13:53:56 -342147.232393* 22.6870 FIRE: 41 13:53:56 -342147.232671* 48.7563 FIRE: 42 13:53:56 -342147.262156* 42.8289 FIRE: 43 13:53:56 -342147.307843* 32.2630 FIRE: 44 13:53:56 -342147.349876* 20.2508 FIRE: 45 13:53:56 -342147.372324* 13.9981 FIRE: 46 13:53:56 -342147.374241* 18.7049 FIRE: 47 13:53:56 -342147.375573* 18.2411 FIRE: 48 13:53:56 -342147.378113* 17.3315 FIRE: 49 13:53:56 -342147.381636* 16.1874 FIRE: 50 13:53:56 -342147.385838* 14.8182 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.200046 Iterations: 242 Function evaluations: 475 Current VFE: 1.2000458032125607 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3213.2798206518783 Current Relaxation Volume: 0.1818614210733358 Current Cell: [[ 1.30653054e+01 0.00000000e+00 0.00000000e+00] [-6.53265205e+00 1.13148863e+01 0.00000000e+00] [-3.40576731e-05 -4.76970950e-05 2.17359580e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:59 -342147.434394* 17.0647 FIRE: 1 13:53:59 -335873.879066* 10194.7715 FIRE: 2 13:53:59 -340944.348582* 3802.7225 FIRE: 3 13:53:59 -337209.475738* 9691.6331 FIRE: 4 13:53:59 -340936.301827* 4750.6330 FIRE: 5 13:53:59 -337319.567574* 10842.3968 FIRE: 6 13:53:59 -340966.357375* 4748.2430 FIRE: 7 13:53:59 -342021.315491* 1103.4920 FIRE: 8 13:53:59 -342072.241981* 729.5315 FIRE: 9 13:53:59 -342116.602904* 360.0585 FIRE: 10 13:53:59 -342109.246584* 675.4123 FIRE: 11 13:53:59 -342112.091041* 630.7669 FIRE: 12 13:53:59 -342116.952972* 544.9449 FIRE: 13 13:53:59 -342122.441739* 424.8316 FIRE: 14 13:53:59 -342127.054639* 281.0231 FIRE: 15 13:53:59 -342129.708547* 172.9188 FIRE: 16 13:53:59 -342130.318375* 194.8743 FIRE: 17 13:53:59 -342130.402271* 193.0441 FIRE: 18 13:53:59 -342130.566363* 189.4178 FIRE: 19 13:53:59 -342130.803534* 184.0656 FIRE: 20 13:53:59 -342131.103826* 179.2413 FIRE: 21 13:53:59 -342131.455256* 175.1116 FIRE: 22 13:53:59 -342131.844852* 170.3645 FIRE: 23 13:53:59 -342132.259808* 165.1118 FIRE: 24 13:53:59 -342132.734400* 158.8667 FIRE: 25 13:53:59 -342133.263566* 151.6439 FIRE: 26 13:53:59 -342133.842003* 143.6101 FIRE: 27 13:53:59 -342134.469401* 135.0312 FIRE: 28 13:53:59 -342135.156884* 126.4020 FIRE: 29 13:53:59 -342135.929689* 127.7696 FIRE: 30 13:53:59 -342136.818939* 125.9752 FIRE: 31 13:53:59 -342137.838262* 112.8363 FIRE: 32 13:53:59 -342138.950526* 92.5041 FIRE: 33 13:53:59 -342140.048692* 83.1099 FIRE: 34 13:53:59 -342141.001523* 72.6365 FIRE: 35 13:53:59 -342141.784700* 60.0264 FIRE: 36 13:53:59 -342142.494406* 63.4711 FIRE: 37 13:53:59 -342143.129269* 65.3153 FIRE: 38 13:53:59 -342143.526056* 76.4014 FIRE: 39 13:53:59 -342143.739840* 97.3726 FIRE: 40 13:53:59 -342144.010558* 94.2748 FIRE: 41 13:53:59 -342144.215256* 68.8120 FIRE: 42 13:53:59 -342144.271814* 68.6128 FIRE: 43 13:53:59 -342144.377844* 68.0241 FIRE: 44 13:53:59 -342144.521982* 66.6697 FIRE: 45 13:53:59 -342144.692640* 64.0482 FIRE: 46 13:53:59 -342144.880675* 59.6589 FIRE: 47 13:53:59 -342145.078796* 53.1776 FIRE: 48 13:53:59 -342145.278642* 44.6115 FIRE: 49 13:53:59 -342145.488155* 33.2286 FIRE: 50 13:53:59 -342145.688049* 22.3383 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.934086 Iterations: 233 Function evaluations: 452 Current VFE: 2.9340864017722197 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3213.357225743104 Current Relaxation Volume: 0.1044563298473804 Current Cell: [[ 1.30646191e+01 0.00000000e+00 0.00000000e+00] [-6.53231069e+00 1.13142908e+01 0.00000000e+00] [-3.34109946e-05 -4.29178745e-05 2.17387676e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:00 -342145.700354* 25.0746 FIRE: 1 13:54:00 -340383.444234* 5741.4119 FIRE: 2 13:54:00 -338554.083155* 9739.4921 FIRE: 3 13:54:00 -340112.669441* 6452.1791 FIRE: 4 13:54:00 -338521.987059* 9712.9902 FIRE: 5 13:54:01 -340111.574494* 6861.8309 FIRE: 6 13:54:01 -338551.120258* 9421.9050 FIRE: 7 13:54:01 -341720.949240* 2927.8913 FIRE: 8 13:54:01 -341918.680644* 1985.7673 FIRE: 9 13:54:01 -342082.456918* 530.3710 FIRE: 10 13:54:01 -342028.820595* 1302.8632 FIRE: 11 13:54:01 -342040.585320* 1216.7848 FIRE: 12 13:54:01 -342060.452644* 1051.0480 FIRE: 13 13:54:01 -342082.279182* 818.3907 FIRE: 14 13:54:01 -342099.443588* 538.9131 FIRE: 15 13:54:01 -342107.142979* 247.1482 FIRE: 16 13:54:01 -342105.298278* 420.8570 FIRE: 17 13:54:01 -342105.582876* 413.6276 FIRE: 18 13:54:01 -342106.134623* 399.3219 FIRE: 19 13:54:01 -342106.920058* 378.2515 FIRE: 20 13:54:01 -342107.892523* 350.8897 FIRE: 21 13:54:01 -342108.996201* 317.8755 FIRE: 22 13:54:01 -342110.171144* 280.0227 FIRE: 23 13:54:01 -342111.359013* 238.3370 FIRE: 24 13:54:01 -342112.626335* 192.3241 FIRE: 25 13:54:01 -342113.912597* 175.2305 FIRE: 26 13:54:01 -342115.161441* 207.6345 FIRE: 27 13:54:01 -342116.358684* 240.7557 FIRE: 28 13:54:01 -342117.574419* 268.5773 FIRE: 29 13:54:01 -342118.971969* 284.7285 FIRE: 30 13:54:01 -342120.757568* 283.1565 FIRE: 31 13:54:01 -342123.072459* 258.6216 FIRE: 32 13:54:01 -342125.852464* 207.8693 FIRE: 33 13:54:01 -342128.737102* 132.7225 FIRE: 34 13:54:01 -342131.225610* 101.2598 FIRE: 35 13:54:01 -342133.255380* 163.0194 FIRE: 36 13:54:01 -342135.359345* 172.1695 FIRE: 37 13:54:01 -342137.685409* 114.1098 FIRE: 38 13:54:01 -342139.266780* 65.8916 FIRE: 39 13:54:01 -342139.706399* 110.3655 FIRE: 40 13:54:01 -342139.839520* 100.8250 FIRE: 41 13:54:01 -342140.060066* 82.8357 FIRE: 42 13:54:01 -342140.297196* 61.2524 FIRE: 43 13:54:01 -342140.488635* 50.2965 FIRE: 44 13:54:01 -342140.615756* 61.1821 FIRE: 45 13:54:01 -342140.715276* 86.5111 FIRE: 46 13:54:01 -342140.844020* 100.9793 FIRE: 47 13:54:01 -342141.060464* 103.2957 FIRE: 48 13:54:01 -342141.373865* 91.0585 FIRE: 49 13:54:01 -342141.729343* 64.4997 FIRE: 50 13:54:01 -342142.042444* 43.2736 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.501648 Iterations: 246 Function evaluations: 492 Current VFE: 6.501647597877309 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3213.2176179769967 Current Relaxation Volume: 0.24406409595485457 Current Cell: [[ 1.30652361e+01 0.00000000e+00 0.00000000e+00] [-6.53261176e+00 1.13148428e+01 0.00000000e+00] [-3.31026794e-05 -4.31957671e-05 2.17357360e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:04 -342142.132792* 37.4758 FIRE: 1 13:54:04 -340223.407282* 6582.6040 FIRE: 2 13:54:04 -338297.975124* 9249.3817 FIRE: 3 13:54:04 -340242.671665* 5885.4981 FIRE: 4 13:54:04 -338388.637224* 8268.2738 FIRE: 5 13:54:04 -340270.682700* 6088.2739 FIRE: 6 13:54:04 -338423.009458* 8207.9854 FIRE: 7 13:54:04 -341766.543813* 2489.0754 FIRE: 8 13:54:04 -341946.253475* 1642.7185 FIRE: 9 13:54:04 -342095.727315* 413.1567 FIRE: 10 13:54:04 -342047.374684* 1317.4704 FIRE: 11 13:54:04 -342057.823631* 1210.0890 FIRE: 12 13:54:04 -342075.463026* 1005.1373 FIRE: 13 13:54:04 -342094.825339* 721.3367 FIRE: 14 13:54:04 -342110.009860* 426.4156 FIRE: 15 13:54:04 -342116.700386* 231.7714 FIRE: 16 13:54:04 -342114.742382* 298.1872 FIRE: 17 13:54:04 -342114.977669* 293.9158 FIRE: 18 13:54:04 -342115.433199* 285.4604 FIRE: 19 13:54:04 -342116.080110* 272.9975 FIRE: 20 13:54:04 -342116.878128* 256.7932 FIRE: 21 13:54:04 -342117.778992* 237.2046 FIRE: 22 13:54:04 -342118.730721* 214.6825 FIRE: 23 13:54:04 -342119.682473* 189.7800 FIRE: 24 13:54:04 -342120.681065* 177.9551 FIRE: 25 13:54:04 -342121.667489* 176.6674 FIRE: 26 13:54:04 -342122.584485* 181.4747 FIRE: 27 13:54:04 -342123.411117* 191.0371 FIRE: 28 13:54:04 -342124.201670* 201.0545 FIRE: 29 13:54:04 -342125.092457* 205.9662 FIRE: 30 13:54:04 -342126.256330* 212.6274 FIRE: 31 13:54:04 -342127.812476* 200.0461 FIRE: 32 13:54:04 -342129.712075* 157.8458 FIRE: 33 13:54:04 -342131.661330* 108.7589 FIRE: 34 13:54:04 -342133.237001* 100.7808 FIRE: 35 13:54:04 -342134.380422* 125.8548 FIRE: 36 13:54:04 -342135.582936* 136.1486 FIRE: 37 13:54:04 -342137.108408* 106.8338 FIRE: 38 13:54:04 -342138.330867* 72.0499 FIRE: 39 13:54:04 -342138.745708* 144.1673 FIRE: 40 13:54:04 -342138.852640* 133.1104 FIRE: 41 13:54:04 -342139.032021* 112.2318 FIRE: 42 13:54:04 -342139.229943* 83.9610 FIRE: 43 13:54:04 -342139.397890* 59.0915 FIRE: 44 13:54:04 -342139.518591* 55.1821 FIRE: 45 13:54:04 -342139.615907* 68.4777 FIRE: 46 13:54:04 -342139.731425* 74.7250 FIRE: 47 13:54:04 -342139.911926* 72.7017 FIRE: 48 13:54:04 -342140.165901* 61.3409 FIRE: 49 13:54:04 -342140.452936* 43.1122 FIRE: 50 13:54:04 -342140.707827* 43.9104 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 7.501699 Iterations: 254 Function evaluations: 493 Current VFE: 7.501699411717709 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3212.74483386781 Current Relaxation Volume: 0.7168482051415594 Current Cell: [[ 1.30684138e+01 0.00000000e+00 0.00000000e+00] [-6.53420191e+00 1.13175941e+01 0.00000000e+00] [-3.44933261e-05 -4.56142853e-05 2.17219717e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:07 -342141.132741* 87.7926 FIRE: 1 13:54:07 -338718.206118* 10686.3697 FIRE: 2 13:54:07 -340348.245053* 5440.4331 FIRE: 3 13:54:07 -339301.373410* 7037.2431 FIRE: 4 13:54:07 -340286.299940* 4913.7733 FIRE: 5 13:54:07 -339086.666633* 6459.2996 FIRE: 6 13:54:07 -340114.387443* 5717.5025 FIRE: 7 13:54:07 -341996.537003* 1588.8177 FIRE: 8 13:54:07 -342067.083558* 1083.9994 FIRE: 9 13:54:07 -342125.876161* 250.4534 FIRE: 10 13:54:07 -342107.208355* 670.1431 FIRE: 11 13:54:07 -342111.089786* 614.8098 FIRE: 12 13:54:07 -342117.651124* 508.6406 FIRE: 13 13:54:07 -342124.870138* 360.4422 FIRE: 14 13:54:07 -342130.548538* 201.8120 FIRE: 15 13:54:07 -342133.038726* 120.8288 FIRE: 16 13:54:07 -342132.177675* 197.2300 FIRE: 17 13:54:07 -342132.253258* 193.8203 FIRE: 18 13:54:07 -342132.399408* 187.0777 FIRE: 19 13:54:07 -342132.606505* 177.1580 FIRE: 20 13:54:07 -342132.861103* 164.2991 FIRE: 21 13:54:07 -342133.147066* 148.8271 FIRE: 22 13:54:07 -342133.446951* 131.1697 FIRE: 23 13:54:07 -342133.743603* 116.7882 FIRE: 24 13:54:07 -342134.049513* 107.8139 FIRE: 25 13:54:07 -342134.342841* 109.0427 FIRE: 26 13:54:07 -342134.601767* 110.1944 FIRE: 27 13:54:07 -342134.817074* 115.2680 FIRE: 28 13:54:07 -342135.006843* 124.3729 FIRE: 29 13:54:07 -342135.218958* 129.7329 FIRE: 30 13:54:07 -342135.515864* 129.8444 FIRE: 31 13:54:07 -342135.946500* 123.3441 FIRE: 32 13:54:07 -342136.510807* 109.2313 FIRE: 33 13:54:07 -342137.132829* 94.7902 FIRE: 34 13:54:07 -342137.686385* 87.3786 FIRE: 35 13:54:07 -342138.135509* 80.4677 FIRE: 36 13:54:07 -342138.639812* 86.0004 FIRE: 37 13:54:07 -342139.359705* 72.1661 FIRE: 38 13:54:07 -342140.178246* 71.5967 FIRE: 39 13:54:07 -342140.827235* 70.3414 FIRE: 40 13:54:07 -342141.485048* 61.0871 FIRE: 41 13:54:07 -342142.313337* 40.5836 FIRE: 42 13:54:07 -342142.845806* 56.0790 FIRE: 43 13:54:07 -342143.424927* 48.9577 FIRE: 44 13:54:07 -342144.040612* 44.9185 FIRE: 45 13:54:07 -342144.575280* 53.7271 FIRE: 46 13:54:07 -342145.160677* 46.4589 FIRE: 47 13:54:07 -342145.735454* 37.0130 FIRE: 48 13:54:07 -342146.000760* 72.6022 FIRE: 49 13:54:07 -342146.233219* 37.1932 FIRE: 50 13:54:07 -342146.333923* 33.7982 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.721078 Iterations: 207 Function evaluations: 423 Current VFE: 1.721077855094336 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3212.923243531383 Current Relaxation Volume: 0.5384385415686666 Current Cell: [[ 1.30683964e+01 0.00000000e+00 0.00000000e+00] [-6.53419656e+00 1.13175679e+01 0.00000000e+00] [-3.51513521e-05 -4.59335488e-05 2.17232570e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:09 -342146.913362* 29.6511 FIRE: 1 13:54:09 -334856.007116* 11587.4378 FIRE: 2 13:54:09 -341377.426591* 3294.4693 FIRE: 3 13:54:09 -336479.119453* 10103.6628 FIRE: 4 13:54:09 -341293.136713* 3654.7503 FIRE: 5 13:54:09 -336653.577020* 9946.9310 FIRE: 6 13:54:09 -341300.050755* 3766.5127 FIRE: 7 13:54:09 -342071.037270* 1003.5979 FIRE: 8 13:54:09 -342104.946232* 662.2280 FIRE: 9 13:54:09 -342133.823132* 222.9348 FIRE: 10 13:54:09 -342126.493531* 516.6711 FIRE: 11 13:54:09 -342128.316427* 478.3919 FIRE: 12 13:54:09 -342131.415396* 405.0987 FIRE: 13 13:54:09 -342134.868915* 303.1114 FIRE: 14 13:54:09 -342137.674324* 190.7492 FIRE: 15 13:54:09 -342139.087606* 126.2201 FIRE: 16 13:54:09 -342139.030998* 158.2047 FIRE: 17 13:54:09 -342139.072391* 156.3387 FIRE: 18 13:54:09 -342139.152973* 152.6436 FIRE: 19 13:54:09 -342139.268508* 147.1955 FIRE: 20 13:54:09 -342139.413080* 140.1104 FIRE: 21 13:54:09 -342139.579588* 131.5464 FIRE: 22 13:54:09 -342139.760374* 124.0959 FIRE: 23 13:54:09 -342139.947931* 121.3574 FIRE: 24 13:54:09 -342140.155238* 117.9958 FIRE: 25 13:54:09 -342140.376321* 113.9496 FIRE: 26 13:54:09 -342140.605406* 109.1984 FIRE: 27 13:54:09 -342140.841099* 103.8000 FIRE: 28 13:54:09 -342141.091548* 97.9171 FIRE: 29 13:54:09 -342141.376818* 94.7572 FIRE: 30 13:54:09 -342141.724308* 94.4491 FIRE: 31 13:54:09 -342142.155743* 87.6697 FIRE: 32 13:54:09 -342142.668585* 77.0460 FIRE: 33 13:54:09 -342143.222848* 70.8172 FIRE: 34 13:54:09 -342143.757974* 66.8919 FIRE: 35 13:54:09 -342144.259208* 61.9916 FIRE: 36 13:54:09 -342144.789485* 57.4861 FIRE: 37 13:54:09 -342145.378310* 43.7423 FIRE: 38 13:54:09 -342145.902856* 30.7673 FIRE: 39 13:54:09 -342146.251680* 37.4883 FIRE: 40 13:54:09 -342146.513395* 31.2359 FIRE: 41 13:54:09 -342146.586357* 28.9962 FIRE: 42 13:54:09 -342146.597363* 28.4645 FIRE: 43 13:54:09 -342146.617139* 27.4176 FIRE: 44 13:54:09 -342146.642441* 25.8872 FIRE: 45 13:54:09 -342146.670794* 23.9255 FIRE: 46 13:54:09 -342146.701589* 21.9902 FIRE: 47 13:54:09 -342146.735486* 21.1441 FIRE: 48 13:54:09 -342146.772655* 19.0702 FIRE: 49 13:54:09 -342146.815759* 15.9925 FIRE: 50 13:54:09 -342146.861866* 13.6942 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.757083 Iterations: 214 Function evaluations: 427 Current VFE: 1.7570832666824572 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3212.837005359619 Current Relaxation Volume: 0.6246767133325193 Current Cell: [[ 1.30691623e+01 0.00000000e+00 0.00000000e+00] [-6.53457861e+00 1.13182295e+01 0.00000000e+00] [-3.61218817e-05 -4.70748313e-05 2.17201312e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:12 -342146.877357* 21.6248 FIRE: 1 13:54:12 -339609.010362* 7820.6170 FIRE: 2 13:54:12 -339795.133105* 6682.8697 FIRE: 3 13:54:12 -339242.068371* 7546.6079 FIRE: 4 13:54:12 -339596.486272* 8744.8257 FIRE: 5 13:54:12 -339188.590270* 7604.1547 FIRE: 6 13:54:12 -339625.960433* 7926.0829 FIRE: 7 13:54:12 -341850.090748* 2519.0296 FIRE: 8 13:54:12 -341981.740411* 1875.6174 FIRE: 9 13:54:12 -342090.899106* 705.7779 FIRE: 10 13:54:12 -342057.240406* 1075.9452 FIRE: 11 13:54:12 -342065.232075* 990.5237 FIRE: 12 13:54:12 -342078.719849* 826.5167 FIRE: 13 13:54:12 -342093.535634* 597.8426 FIRE: 14 13:54:12 -342105.228991* 355.1458 FIRE: 15 13:54:12 -342110.659438* 240.1622 FIRE: 16 13:54:12 -342109.913966* 455.9850 FIRE: 17 13:54:12 -342110.127790* 449.4499 FIRE: 18 13:54:12 -342110.542996* 436.5166 FIRE: 19 13:54:12 -342111.135742* 417.4665 FIRE: 20 13:54:12 -342111.872834* 392.7339 FIRE: 21 13:54:12 -342112.714663* 362.9184 FIRE: 22 13:54:12 -342113.618877* 331.1539 FIRE: 23 13:54:12 -342114.544552* 296.9657 FIRE: 24 13:54:12 -342115.550693* 256.7694 FIRE: 25 13:54:12 -342116.601657* 211.4437 FIRE: 26 13:54:12 -342117.666593* 197.1114 FIRE: 27 13:54:12 -342118.744729* 196.5424 FIRE: 28 13:54:12 -342119.892649* 194.8685 FIRE: 29 13:54:12 -342121.230347* 202.1057 FIRE: 30 13:54:12 -342122.906671* 197.8539 FIRE: 31 13:54:12 -342125.022027* 175.3547 FIRE: 32 13:54:12 -342127.528436* 148.7215 FIRE: 33 13:54:12 -342130.173715* 139.9047 FIRE: 34 13:54:12 -342132.631607* 135.5653 FIRE: 35 13:54:12 -342134.880902* 136.7489 FIRE: 36 13:54:12 -342137.255892* 135.9039 FIRE: 37 13:54:12 -342139.758761* 98.6601 FIRE: 38 13:54:12 -342141.633228* 99.1670 FIRE: 39 13:54:12 -342142.618446* 153.2004 FIRE: 40 13:54:12 -342143.239033* 109.9398 FIRE: 41 13:54:12 -342142.814145* 122.9074 FIRE: 42 13:54:12 -342142.898238* 108.0226 FIRE: 43 13:54:12 -342143.036889* 81.0140 FIRE: 44 13:54:12 -342143.190120* 57.3314 FIRE: 45 13:54:12 -342143.334594* 54.1963 FIRE: 46 13:54:12 -342143.478087* 68.5014 FIRE: 47 13:54:12 -342143.643820* 72.3827 FIRE: 48 13:54:12 -342143.840884* 63.7164 FIRE: 49 13:54:12 -342144.074355* 43.7592 FIRE: 50 13:54:12 -342144.304425* 34.7557 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.279530 Iterations: 539 Function evaluations: 925 Current VFE: 4.279530259838793 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3212.981935118976 Current Relaxation Volume: 0.47974695397579126 Current Cell: [[ 1.30681084e+01 0.00000000e+00 0.00000000e+00] [-6.53401988e+00 1.13172679e+01 0.00000000e+00] [ 3.07098531e-05 -6.76197385e-03 2.17247084e+01]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:16 -342144.354910* 45.0653 FIRE: 1 13:54:16 -339995.550260* 12672.3450 FIRE: 2 13:54:16 -339179.685106* 12681.0318 FIRE: 3 13:54:16 -339696.181931* 8763.6782 FIRE: 4 13:54:16 -339086.096712* 9723.5618 FIRE: 5 13:54:16 -339674.638874* 7017.1491 FIRE: 6 13:54:16 -339128.019645* 8517.8251 FIRE: 7 13:54:16 -341800.667848* 2548.6781 FIRE: 8 13:54:16 -341959.830424* 1833.8584 FIRE: 9 13:54:16 -342090.292473* 592.1948 FIRE: 10 13:54:16 -342045.818995* 1016.2699 FIRE: 11 13:54:16 -342055.323590* 941.0317 FIRE: 12 13:54:16 -342071.364578* 796.9143 FIRE: 13 13:54:16 -342088.967688* 596.2652 FIRE: 14 13:54:16 -342102.781473* 357.5457 FIRE: 15 13:54:16 -342108.937199* 242.5779 FIRE: 16 13:54:16 -342107.401640* 364.2180 FIRE: 17 13:54:16 -342107.630707* 358.8920 FIRE: 18 13:54:16 -342108.074880* 348.3484 FIRE: 19 13:54:16 -342108.707402* 332.8073 FIRE: 20 13:54:16 -342109.490997* 312.6040 FIRE: 21 13:54:16 -342110.381141* 288.1953 FIRE: 22 13:54:16 -342111.330134* 266.7879 FIRE: 23 13:54:16 -342112.291741* 249.6187 FIRE: 24 13:54:16 -342113.321567* 229.6104 FIRE: 25 13:54:16 -342114.373837* 212.7452 FIRE: 26 13:54:16 -342115.407637* 204.4969 FIRE: 27 13:54:16 -342116.417446* 195.2754 FIRE: 28 13:54:16 -342117.466470* 200.6299 FIRE: 29 13:54:16 -342118.694168* 209.2377 FIRE: 30 13:54:16 -342120.277656* 209.1116 FIRE: 31 13:54:16 -342122.347300* 197.5506 FIRE: 32 13:54:16 -342124.875616* 172.6600 FIRE: 33 13:54:16 -342127.604289* 134.7754 FIRE: 34 13:54:16 -342130.159822* 124.0342 FIRE: 35 13:54:16 -342132.476569* 131.4419 FIRE: 36 13:54:16 -342134.950188* 122.6106 FIRE: 37 13:54:16 -342137.710595* 89.4646 FIRE: 38 13:54:16 -342139.971470* 72.3327 FIRE: 39 13:54:16 -342141.228604* 105.7348 FIRE: 40 13:54:16 -342142.189078* 77.9972 FIRE: 41 13:54:16 -342142.290067* 72.0040 FIRE: 42 13:54:16 -342142.356127* 64.9209 FIRE: 43 13:54:16 -342142.471482* 58.0374 FIRE: 44 13:54:16 -342142.612825* 51.6960 FIRE: 45 13:54:16 -342142.764749* 45.9284 FIRE: 46 13:54:16 -342142.927657* 45.7023 FIRE: 47 13:54:16 -342143.110796* 46.9836 FIRE: 48 13:54:16 -342143.316832* 44.0960 FIRE: 49 13:54:16 -342143.556865* 33.4006 FIRE: 50 13:54:16 -342143.806591* 29.2819 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.656724 Iterations: 322 Function evaluations: 584 Current VFE: 4.656723540276289 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3212.7103380874046 Current Relaxation Volume: 0.7513439855470097 Current Cell: [[ 1.30705704e+01 0.00000000e+00 0.00000000e+00] [-6.53522169e+00 1.13196135e+01 0.00000000e+00] [ 4.70962545e-05 -3.06358922e-03 2.17142799e+01]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:19 -342143.977717* 82.0869 FIRE: 1 13:54:19 -337818.104325* 25525.3637 FIRE: 2 13:54:19 -340970.939695* 5530.9631 FIRE: 3 13:54:19 -338099.663734* 14203.6297 FIRE: 4 13:54:19 -340550.190572* 6735.4659 FIRE: 5 13:54:19 -337985.587278* 10845.8690 FIRE: 6 13:54:19 -340558.087521* 7561.9660 FIRE: 7 13:54:19 -341966.188485* 2592.7169 FIRE: 8 13:54:19 -342043.172504* 1857.2625 FIRE: 9 13:54:19 -342107.941751* 546.2222 FIRE: 10 13:54:19 -342091.839801* 991.0475 FIRE: 11 13:54:19 -342096.518983* 891.7366 FIRE: 12 13:54:19 -342104.441152* 703.3492 FIRE: 13 13:54:19 -342113.207253* 469.4156 FIRE: 14 13:54:19 -342120.258138* 340.0389 FIRE: 15 13:54:19 -342123.804311* 261.4549 FIRE: 16 13:54:19 -342123.886255* 440.9232 FIRE: 17 13:54:19 -342124.022801* 433.7248 FIRE: 18 13:54:19 -342124.288574* 419.4732 FIRE: 19 13:54:19 -342124.669547* 398.4678 FIRE: 20 13:54:19 -342125.146173* 371.1717 FIRE: 21 13:54:19 -342125.695105* 338.2234 FIRE: 22 13:54:19 -342126.291344* 300.4544 FIRE: 23 13:54:19 -342126.910669* 258.9163 FIRE: 24 13:54:19 -342127.597127* 213.5160 FIRE: 25 13:54:19 -342128.333430* 218.0253 FIRE: 26 13:54:19 -342129.104504* 222.3832 FIRE: 27 13:54:19 -342129.910849* 225.5503 FIRE: 28 13:54:19 -342130.783354* 225.9814 FIRE: 29 13:54:19 -342131.787199* 221.7559 FIRE: 30 13:54:19 -342133.002152* 210.7858 FIRE: 31 13:54:19 -342134.475783* 191.1149 FIRE: 32 13:54:19 -342136.162564* 161.5013 FIRE: 33 13:54:19 -342137.893404* 124.4260 FIRE: 34 13:54:19 -342139.465876* 108.7770 FIRE: 35 13:54:19 -342140.875829* 107.1397 FIRE: 36 13:54:19 -342142.311541* 101.0686 FIRE: 37 13:54:19 -342143.719905* 75.9163 FIRE: 38 13:54:19 -342144.622909* 98.0019 FIRE: 39 13:54:19 -342144.954833* 132.3310 FIRE: 40 13:54:19 -342145.015078* 119.4564 FIRE: 41 13:54:19 -342145.115568* 95.2508 FIRE: 42 13:54:19 -342145.225163* 70.0562 FIRE: 43 13:54:19 -342145.316058* 53.3246 FIRE: 44 13:54:19 -342145.378623* 49.2542 FIRE: 45 13:54:19 -342145.426517* 53.8050 FIRE: 46 13:54:19 -342145.482339* 57.0031 FIRE: 47 13:54:19 -342145.568576* 53.5543 FIRE: 48 13:54:19 -342145.684569* 42.4544 FIRE: 49 13:54:19 -342145.801366* 25.7693 FIRE: 50 13:54:19 -342145.879145* 31.9275 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.748405 Iterations: 318 Function evaluations: 594 Current VFE: 2.74840476422105 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3212.761993328937 Current Relaxation Volume: 0.6996887440145656 Current Cell: [[ 1.30702233e+01 0.00000000e+00 0.00000000e+00] [-6.53530622e+00 1.13192623e+01 0.00000000e+00] [ 5.26641528e-05 -1.69755868e-03 2.17158793e+01]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:23 -342145.886035* 32.3231 FIRE: 1 13:54:23 -337887.778714* 13507.6878 FIRE: 2 13:54:23 -340007.986283* 13063.4834 FIRE: 3 13:54:23 -338485.640785* 12892.0703 FIRE: 4 13:54:23 -340067.107819* 8201.4452 FIRE: 5 13:54:23 -338599.361481* 12985.8327 FIRE: 6 13:54:23 -340121.816435* 7867.0607 FIRE: 7 13:54:23 -341937.302310* 2078.5336 FIRE: 8 13:54:23 -342025.615375* 1501.1778 FIRE: 9 13:54:23 -342100.843751* 586.9062 FIRE: 10 13:54:23 -342084.430377* 811.5986 FIRE: 11 13:54:23 -342089.504087* 771.9721 FIRE: 12 13:54:23 -342098.141237* 694.7358 FIRE: 13 13:54:23 -342107.803856* 584.0729 FIRE: 14 13:54:23 -342115.751682* 446.7108 FIRE: 15 13:54:23 -342120.009302* 293.5151 FIRE: 16 13:54:23 -342120.464926* 350.3819 FIRE: 17 13:54:23 -342120.605444* 346.3622 FIRE: 18 13:54:23 -342120.879540* 338.3970 FIRE: 19 13:54:23 -342121.273889* 326.6381 FIRE: 20 13:54:23 -342121.769875* 311.3184 FIRE: 21 13:54:23 -342122.345163* 292.7555 FIRE: 22 13:54:23 -342122.975678* 271.3571 FIRE: 23 13:54:23 -342123.637828* 247.6300 FIRE: 24 13:54:23 -342124.381758* 219.4095 FIRE: 25 13:54:23 -342125.192831* 210.6219 FIRE: 26 13:54:23 -342126.056753* 220.8589 FIRE: 27 13:54:23 -342126.970954* 228.6897 FIRE: 28 13:54:23 -342127.958181* 231.4522 FIRE: 29 13:54:23 -342129.071661* 225.9535 FIRE: 30 13:54:23 -342130.378585* 208.8517 FIRE: 31 13:54:23 -342131.916018* 177.1958 FIRE: 32 13:54:23 -342133.630249* 129.4872 FIRE: 33 13:54:23 -342135.342377* 88.5839 FIRE: 34 13:54:23 -342136.831526* 84.2983 FIRE: 35 13:54:23 -342138.074733* 105.9436 FIRE: 36 13:54:23 -342139.266398* 94.4668 FIRE: 37 13:54:23 -342140.402838* 66.1107 FIRE: 38 13:54:23 -342141.105015* 84.1455 FIRE: 39 13:54:23 -342141.369029* 111.8807 FIRE: 40 13:54:23 -342141.449721* 104.5171 FIRE: 41 13:54:23 -342141.590781* 90.5705 FIRE: 42 13:54:23 -342141.760245* 71.6071 FIRE: 43 13:54:23 -342141.928785* 55.5392 FIRE: 44 13:54:23 -342142.083722* 56.3835 FIRE: 45 13:54:23 -342142.233738* 64.8381 FIRE: 46 13:54:23 -342142.397867* 67.8466 FIRE: 47 13:54:23 -342142.609650* 64.0647 FIRE: 48 13:54:23 -342142.868827* 52.3450 FIRE: 49 13:54:23 -342143.143139* 39.1402 FIRE: 50 13:54:23 -342143.389289* 38.2618 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.832766 Iterations: 383 Function evaluations: 688 Current VFE: 4.83276599511737 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3212.3700399545196 Current Relaxation Volume: 1.0916421184319915 Current Cell: [[ 1.30729203e+01 0.00000000e+00 0.00000000e+00] [-6.53725021e+00 1.13214310e+01 0.00000000e+00] [ 1.85604923e-04 5.07571750e-03 2.17045922e+01]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:26 -342143.801674* 81.0103 FIRE: 1 13:54:26 -337346.733159* 16989.5181 FIRE: 2 13:54:26 -340853.723212* 4970.5499 FIRE: 3 13:54:26 -337875.752957* 10448.2677 FIRE: 4 13:54:26 -340674.264417* 6201.3047 FIRE: 5 13:54:26 -337812.137336* 11089.2530 FIRE: 6 13:54:26 -340673.880027* 6625.2505 FIRE: 7 13:54:26 -341996.453543* 1906.5678 FIRE: 8 13:54:26 -342064.547808* 1295.7332 FIRE: 9 13:54:26 -342121.155961* 550.3190 FIRE: 10 13:54:26 -342105.397661* 775.9953 FIRE: 11 13:54:26 -342109.458403* 708.5220 FIRE: 12 13:54:26 -342116.328143* 579.4356 FIRE: 13 13:54:26 -342123.910366* 470.9563 FIRE: 14 13:54:26 -342129.954566* 386.0813 FIRE: 15 13:54:26 -342132.853410* 290.0676 FIRE: 16 13:54:26 -342132.596457* 322.9907 FIRE: 17 13:54:26 -342132.702838* 318.6502 FIRE: 18 13:54:26 -342132.909466* 310.0526 FIRE: 19 13:54:26 -342133.204585* 297.3677 FIRE: 20 13:54:26 -342133.571796* 280.8548 FIRE: 21 13:54:26 -342133.991490* 260.8660 FIRE: 22 13:54:26 -342134.442609* 237.8524 FIRE: 23 13:54:26 -342134.904662* 214.9655 FIRE: 24 13:54:26 -342135.406787* 219.3565 FIRE: 25 13:54:26 -342135.930239* 223.6306 FIRE: 26 13:54:26 -342136.457351* 226.9271 FIRE: 27 13:54:26 -342136.983449* 227.8719 FIRE: 28 13:54:26 -342137.530189* 224.6445 FIRE: 29 13:54:26 -342138.148730* 215.1937 FIRE: 30 13:54:26 -342138.902496* 197.4256 FIRE: 31 13:54:26 -342139.828469* 169.4385 FIRE: 32 13:54:26 -342140.887424* 130.0920 FIRE: 33 13:54:26 -342141.936193* 80.4218 FIRE: 34 13:54:26 -342142.795990* 69.8204 FIRE: 35 13:54:26 -342143.460865* 83.2838 FIRE: 36 13:54:26 -342144.112301* 91.7218 FIRE: 37 13:54:26 -342144.767742* 69.9061 FIRE: 38 13:54:26 -342145.109776* 70.2604 FIRE: 39 13:54:26 -342145.094922* 111.4162 FIRE: 40 13:54:26 -342145.150663* 103.1196 FIRE: 41 13:54:26 -342145.245012* 87.4366 FIRE: 42 13:54:26 -342145.351149* 66.1678 FIRE: 43 13:54:26 -342145.444799* 42.0282 FIRE: 44 13:54:26 -342145.516653* 52.1158 FIRE: 45 13:54:26 -342145.576807* 60.1031 FIRE: 46 13:54:26 -342145.643747* 62.4721 FIRE: 47 13:54:26 -342145.738752* 57.9014 FIRE: 48 13:54:26 -342145.861176* 45.2249 FIRE: 49 13:54:26 -342145.984721* 25.0177 FIRE: 50 13:54:26 -342146.072398* 26.5544 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.551028 Iterations: 295 Function evaluations: 551 Current VFE: 2.5510277469293214 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3212.3683035292793 Current Relaxation Volume: 1.0933785436723156 Current Cell: [[ 1.30727598e+01 0.00000000e+00 0.00000000e+00] [-6.53779768e+00 1.13219474e+01 0.00000000e+00] [ 1.86451230e-04 3.92059900e-03 2.17038569e+01]] ========== Loop: 14 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:28 -342146.083412* 29.7630 FIRE: 1 13:54:28 -337269.999822* 16414.4107 FIRE: 2 13:54:28 -340523.521692* 7300.8446 FIRE: 3 13:54:28 -337771.080058* 15079.6353 FIRE: 4 13:54:28 -340625.964871* 6874.9821 FIRE: 5 13:54:28 -337871.774120* 14146.0893 FIRE: 6 13:54:28 -340657.080696* 6822.4082 FIRE: 7 13:54:28 -341993.459995* 1714.0729 FIRE: 8 13:54:28 -342052.170138* 1192.9479 FIRE: 9 13:54:28 -342103.613488* 564.2922 FIRE: 10 13:54:28 -342096.595546* 718.1984 FIRE: 11 13:54:28 -342099.904075* 659.3815 FIRE: 12 13:54:28 -342105.584547* 546.6836 FIRE: 13 13:54:28 -342112.060299* 446.0373 FIRE: 14 13:54:28 -342117.625475* 387.9002 FIRE: 15 13:54:28 -342121.050793* 320.7772 FIRE: 16 13:54:28 -342122.217675* 291.0536 FIRE: 17 13:54:28 -342122.325068* 287.7903 FIRE: 18 13:54:28 -342122.535671* 281.3295 FIRE: 19 13:54:28 -342122.841440* 271.8084 FIRE: 20 13:54:28 -342123.231096* 259.4393 FIRE: 21 13:54:28 -342123.691041* 251.5490 FIRE: 22 13:54:28 -342124.206499* 251.5190 FIRE: 23 13:54:28 -342124.762797* 251.2420 FIRE: 24 13:54:28 -342125.409544* 250.4814 FIRE: 25 13:54:28 -342126.145408* 248.8533 FIRE: 26 13:54:28 -342126.968648* 245.7461 FIRE: 27 13:54:28 -342127.882121* 240.2451 FIRE: 28 13:54:28 -342128.899417* 231.0928 FIRE: 29 13:54:28 -342130.047074* 216.7250 FIRE: 30 13:54:28 -342131.354976* 195.4103 FIRE: 31 13:54:28 -342132.829249* 165.5490 FIRE: 32 13:54:28 -342134.413122* 126.2910 FIRE: 33 13:54:28 -342135.964569* 87.0357 FIRE: 34 13:54:28 -342137.311032* 78.9638 FIRE: 35 13:54:28 -342138.400509* 75.4761 FIRE: 36 13:54:28 -342139.311906* 75.0724 FIRE: 37 13:54:28 -342140.003120* 66.1649 FIRE: 38 13:54:28 -342140.286973* 81.3216 FIRE: 39 13:54:28 -342140.326463* 79.2205 FIRE: 40 13:54:28 -342140.401401* 75.1451 FIRE: 41 13:54:28 -342140.504851* 69.3522 FIRE: 42 13:54:28 -342140.628963* 64.5422 FIRE: 43 13:54:28 -342140.767083* 61.6256 FIRE: 44 13:54:28 -342140.915118* 58.5692 FIRE: 45 13:54:28 -342141.071388* 55.2340 FIRE: 46 13:54:28 -342141.252733* 50.9790 FIRE: 47 13:54:28 -342141.459814* 45.8792 FIRE: 48 13:54:28 -342141.687882* 38.8507 FIRE: 49 13:54:28 -342141.927247* 35.4113 FIRE: 50 13:54:28 -342142.173279* 46.4612 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.998125 Iterations: 389 Function evaluations: 707 Current VFE: 5.998125248937868 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3211.9327221279923 Current Relaxation Volume: 1.528959944959297 Current Cell: [[ 1.30760094e+01 0.00000000e+00 0.00000000e+00] [-6.54047653e+00 1.13248189e+01 0.00000000e+00] [ 1.05655591e-04 6.71251609e-03 2.16900200e+01]] ========== Loop: 15 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:33 -342142.636315* 88.4685 FIRE: 1 13:54:33 -337151.473146* 19271.5899 FIRE: 2 13:54:33 -341108.505392* 4899.0280 FIRE: 3 13:54:33 -337602.111148* 13383.7582 FIRE: 4 13:54:33 -340843.224627* 6041.6756 FIRE: 5 13:54:33 -337603.493471* 11255.6164 FIRE: 6 13:54:33 -340855.558127* 5214.5299 FIRE: 7 13:54:33 -342026.248825* 1869.3797 FIRE: 8 13:54:33 -342079.596548* 1374.7410 FIRE: 9 13:54:33 -342125.346177* 507.5329 FIRE: 10 13:54:33 -342115.693384* 690.3665 FIRE: 11 13:54:33 -342118.662143* 632.8309 FIRE: 12 13:54:33 -342123.707225* 522.7468 FIRE: 13 13:54:33 -342129.329420* 380.9694 FIRE: 14 13:54:33 -342133.909747* 297.1000 FIRE: 15 13:54:33 -342136.275693* 217.0849 FIRE: 16 13:54:33 -342136.357354* 334.6769 FIRE: 17 13:54:33 -342136.434139* 330.4728 FIRE: 18 13:54:33 -342136.583633* 322.1434 FIRE: 19 13:54:33 -342136.798010* 309.8498 FIRE: 20 13:54:33 -342137.066335* 293.8391 FIRE: 21 13:54:33 -342137.375492* 274.4484 FIRE: 22 13:54:33 -342137.711333* 252.1115 FIRE: 23 13:54:33 -342138.059990* 227.3688 FIRE: 24 13:54:33 -342138.445683* 197.9901 FIRE: 25 13:54:33 -342138.857343* 166.6883 FIRE: 26 13:54:33 -342139.283886* 170.0749 FIRE: 27 13:54:33 -342139.721340* 171.6842 FIRE: 28 13:54:33 -342140.181329* 170.0462 FIRE: 29 13:54:33 -342140.694084* 163.4698 FIRE: 30 13:54:33 -342141.298295* 150.2405 FIRE: 31 13:54:33 -342142.015514* 128.8589 FIRE: 32 13:54:33 -342142.815876* 98.5201 FIRE: 33 13:54:33 -342143.598455* 63.0200 FIRE: 34 13:54:33 -342144.237634* 63.9383 FIRE: 35 13:54:33 -342144.724969* 67.6615 FIRE: 36 13:54:33 -342145.181233* 64.5549 FIRE: 37 13:54:33 -342145.618877* 52.3994 FIRE: 38 13:54:33 -342145.830078* 69.7543 FIRE: 39 13:54:33 -342145.846278* 66.3714 FIRE: 40 13:54:33 -342145.876692* 59.8904 FIRE: 41 13:54:33 -342145.917917* 50.8907 FIRE: 42 13:54:33 -342145.966110* 40.2379 FIRE: 43 13:54:33 -342146.018044* 30.9773 FIRE: 44 13:54:33 -342146.071787* 30.7115 FIRE: 45 13:54:33 -342146.126642* 31.4440 FIRE: 46 13:54:33 -342146.188243* 30.3517 FIRE: 47 13:54:33 -342146.255876* 26.5408 FIRE: 48 13:54:33 -342146.326081* 23.5232 FIRE: 49 13:54:33 -342146.393188* 26.8813 FIRE: 50 13:54:33 -342146.454903* 29.5144 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.130708 Iterations: 280 Function evaluations: 545 Current VFE: 2.1307081053964794 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3211.81343251109 Current Relaxation Volume: 1.6482495618615758 Current Cell: [[ 1.30756786e+01 0.00000000e+00 0.00000000e+00] [-6.54004008e+00 1.13266582e+01 0.00000000e+00] [ 9.11563985e-05 7.75745885e-03 2.16862408e+01]] ========== Loop: 16 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:37 -342146.503732* 33.2943 FIRE: 1 13:54:37 -337703.161825* 14014.4094 FIRE: 2 13:54:37 -340378.010029* 7134.9395 FIRE: 3 13:54:37 -338117.692127* 16104.6231 FIRE: 4 13:54:37 -340462.912232* 7622.2148 FIRE: 5 13:54:37 -338206.393872* 12823.0770 FIRE: 6 13:54:37 -340487.712989* 6643.7141 FIRE: 7 13:54:37 -341987.308398* 1350.4203 FIRE: 8 13:54:37 -342053.094566* 1041.9646 FIRE: 9 13:54:37 -342109.875282* 500.7208 FIRE: 10 13:54:37 -342099.144581* 652.0735 FIRE: 11 13:54:37 -342102.812543* 602.3033 FIRE: 12 13:54:37 -342109.075635* 508.3980 FIRE: 13 13:54:37 -342116.129500* 431.6271 FIRE: 14 13:54:37 -342122.023173* 348.7371 FIRE: 15 13:54:37 -342125.346807* 254.5407 FIRE: 16 13:54:37 -342125.991206* 304.6451 FIRE: 17 13:54:37 -342126.096233* 302.0151 FIRE: 18 13:54:37 -342126.301543* 296.7972 FIRE: 19 13:54:37 -342126.598015* 289.0778 FIRE: 20 13:54:37 -342126.972898* 278.9896 FIRE: 21 13:54:37 -342127.410873* 266.7137 FIRE: 22 13:54:37 -342127.895390* 252.4826 FIRE: 23 13:54:37 -342128.410173* 236.5851 FIRE: 24 13:54:37 -342128.997237* 217.4776 FIRE: 25 13:54:37 -342129.649685* 195.1041 FIRE: 26 13:54:37 -342130.360725* 186.2951 FIRE: 27 13:54:37 -342131.130752* 187.0487 FIRE: 28 13:54:38 -342131.975961* 184.4127 FIRE: 29 13:54:38 -342132.931942* 176.5976 FIRE: 30 13:54:38 -342134.043099* 161.6787 FIRE: 31 13:54:38 -342135.332687* 137.8994 FIRE: 32 13:54:38 -342136.760164* 107.0475 FIRE: 33 13:54:38 -342138.195833* 80.2211 FIRE: 34 13:54:38 -342139.475700* 74.0705 FIRE: 35 13:54:38 -342140.563251* 71.4592 FIRE: 36 13:54:38 -342141.569999* 78.3346 FIRE: 37 13:54:38 -342142.472891* 68.8716 FIRE: 38 13:54:38 -342143.006037* 76.7021 FIRE: 39 13:54:38 -342143.190764* 94.0594 FIRE: 40 13:54:38 -342143.247485* 89.1612 FIRE: 41 13:54:38 -342143.347417* 79.8466 FIRE: 42 13:54:38 -342143.469166* 67.0730 FIRE: 43 13:54:38 -342143.592741* 54.2199 FIRE: 44 13:54:38 -342143.708674* 59.5674 FIRE: 45 13:54:38 -342143.821318* 62.3643 FIRE: 46 13:54:38 -342143.942190* 61.4647 FIRE: 47 13:54:38 -342144.093983* 55.7014 FIRE: 48 13:54:38 -342144.275637* 46.1852 FIRE: 49 13:54:38 -342144.464350* 31.4085 FIRE: 50 13:54:38 -342144.629130* 32.3174 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.856453 Iterations: 352 Function evaluations: 652 Current VFE: 3.8564532745513134 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3211.6237497040693 Current Relaxation Volume: 1.8379323688823206 Current Cell: [[ 1.30782994e+01 0.00000000e+00 0.00000000e+00] [-6.54046454e+00 1.13265989e+01 0.00000000e+00] [ 9.68113995e-05 6.39672144e-03 2.16807281e+01]] ========== Loop: 17 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:42 -342144.777987* 61.9702 FIRE: 1 13:54:42 -337873.364142* 18428.7488 FIRE: 2 13:54:42 -340526.159491* 5673.8836 FIRE: 3 13:54:42 -338137.111779* 10318.3067 FIRE: 4 13:54:42 -340468.024917* 6557.6725 FIRE: 5 13:54:42 -338167.942741* 10828.6250 FIRE: 6 13:54:42 -340488.789853* 6309.5272 FIRE: 7 13:54:42 -341972.473280* 1778.5022 FIRE: 8 13:54:42 -342050.701642* 1298.1334 FIRE: 9 13:54:42 -342116.739547* 506.0030 FIRE: 10 13:54:42 -342099.789990* 733.4137 FIRE: 11 13:54:42 -342104.306322* 671.0052 FIRE: 12 13:54:42 -342111.958969* 579.4342 FIRE: 13 13:54:42 -342120.433758* 491.2055 FIRE: 14 13:54:42 -342127.239793* 381.5753 FIRE: 15 13:54:42 -342130.584232* 257.9794 FIRE: 16 13:54:42 -342130.409891* 342.6671 FIRE: 17 13:54:42 -342130.525504* 338.7708 FIRE: 18 13:54:42 -342130.750244* 331.0594 FIRE: 19 13:54:42 -342131.071669* 319.6988 FIRE: 20 13:54:42 -342131.472414* 304.9429 FIRE: 21 13:54:42 -342131.931679* 287.1387 FIRE: 22 13:54:42 -342132.427082* 266.7333 FIRE: 23 13:54:42 -342132.936773* 244.2867 FIRE: 24 13:54:42 -342133.493907* 217.9103 FIRE: 25 13:54:42 -342134.079129* 188.1155 FIRE: 26 13:54:42 -342134.673695* 192.0612 FIRE: 27 13:54:42 -342135.271670* 196.8337 FIRE: 28 13:54:42 -342135.894001* 197.0404 FIRE: 29 13:54:42 -342136.592603* 190.2439 FIRE: 30 13:54:42 -342137.432926* 174.0047 FIRE: 31 13:54:42 -342138.452936* 146.1794 FIRE: 32 13:54:42 -342139.609295* 105.5612 FIRE: 33 13:54:42 -342140.745893* 67.2786 FIRE: 34 13:54:42 -342141.664049* 68.3051 FIRE: 35 13:54:42 -342142.348434* 83.5545 FIRE: 36 13:54:42 -342142.991364* 88.4925 FIRE: 37 13:54:42 -342143.619878* 60.8360 FIRE: 38 13:54:42 -342143.920015* 62.5270 FIRE: 39 13:54:42 -342143.944483* 59.5537 FIRE: 40 13:54:42 -342143.990540* 53.8624 FIRE: 41 13:54:42 -342144.053292* 45.9740 FIRE: 42 13:54:42 -342144.127323* 40.2878 FIRE: 43 13:54:42 -342144.208276* 39.5319 FIRE: 44 13:54:42 -342144.293811* 39.9625 FIRE: 45 13:54:42 -342144.383378* 39.4529 FIRE: 46 13:54:42 -342144.486974* 36.9838 FIRE: 47 13:54:42 -342144.604690* 32.1575 FIRE: 48 13:54:42 -342144.732272* 27.9479 FIRE: 49 13:54:42 -342144.861457* 25.6010 FIRE: 50 13:54:42 -342144.987606* 24.4149 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.469097 Iterations: 326 Function evaluations: 602 Current VFE: 3.4690968928625807 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3211.3855224872673 Current Relaxation Volume: 2.0761595856843087 Current Cell: [[ 1.30782351e+01 0.00000000e+00 0.00000000e+00] [-6.53889941e+00 1.13302912e+01 0.00000000e+00] [ 8.08095825e-05 7.22047717e-03 2.16721617e+01]] ========== Loop: 18 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:45 -342145.165343* 58.2226 FIRE: 1 13:54:45 -336960.598772* 17919.9369 FIRE: 2 13:54:45 -341144.968313* 4648.6951 FIRE: 3 13:54:45 -337406.711868* 10976.5929 FIRE: 4 13:54:45 -340956.827011* 4906.4379 FIRE: 5 13:54:45 -337388.696429* 12606.3315 FIRE: 6 13:54:45 -340963.477893* 4898.2090 FIRE: 7 13:54:45 -342023.154038* 1418.6235 FIRE: 8 13:54:45 -342075.415535* 1077.7107 FIRE: 9 13:54:45 -342120.416786* 546.1643 FIRE: 10 13:54:45 -342112.276163* 688.9454 FIRE: 11 13:54:45 -342115.278969* 649.8383 FIRE: 12 13:54:45 -342120.385339* 574.2107 FIRE: 13 13:54:45 -342126.088522* 467.2053 FIRE: 14 13:54:45 -342130.771810* 336.6016 FIRE: 15 13:54:45 -342133.289386* 227.4899 FIRE: 16 13:54:45 -342133.610777* 293.5535 FIRE: 17 13:54:45 -342133.698107* 291.0250 FIRE: 18 13:54:45 -342133.868339* 286.0098 FIRE: 19 13:54:45 -342134.112979* 278.5921 FIRE: 20 13:54:45 -342134.420168* 268.9000 FIRE: 21 13:54:45 -342134.775704* 257.1061 FIRE: 22 13:54:45 -342135.164306* 243.4299 FIRE: 23 13:54:45 -342135.571046* 228.1414 FIRE: 24 13:54:45 -342136.026122* 209.7458 FIRE: 25 13:54:45 -342136.519679* 188.1749 FIRE: 26 13:54:45 -342137.042170* 163.6963 FIRE: 27 13:54:45 -342137.591542* 153.7006 FIRE: 28 13:54:45 -342138.181514* 159.5783 FIRE: 29 13:54:45 -342138.844021* 158.3771 FIRE: 30 13:54:45 -342139.617725* 147.1545 FIRE: 31 13:54:45 -342140.519774* 123.4495 FIRE: 32 13:54:45 -342141.508844* 86.3555 FIRE: 33 13:54:45 -342142.467483* 65.0226 FIRE: 34 13:54:45 -342143.261498* 75.4909 FIRE: 35 13:54:45 -342143.890058* 79.9106 FIRE: 36 13:54:45 -342144.471246* 74.8144 FIRE: 37 13:54:45 -342144.983971* 68.0336 FIRE: 38 13:54:45 -342145.212722* 78.1830 FIRE: 39 13:54:45 -342145.236243* 75.9168 FIRE: 40 13:54:45 -342145.279938* 71.5484 FIRE: 41 13:54:45 -342145.338178* 65.4035 FIRE: 42 13:54:45 -342145.404879* 57.9538 FIRE: 43 13:54:45 -342145.475426* 50.6597 FIRE: 44 13:54:45 -342145.547796* 50.5944 FIRE: 45 13:54:45 -342145.622155* 48.8467 FIRE: 46 13:54:45 -342145.707304* 44.6206 FIRE: 47 13:54:45 -342145.802846* 38.0538 FIRE: 48 13:54:45 -342145.903033* 31.0280 FIRE: 49 13:54:45 -342145.997457* 21.1272 FIRE: 50 13:54:45 -342146.080997* 23.3839 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.468977 Iterations: 308 Function evaluations: 585 Current VFE: 2.46897720429115 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3211.346721054688 Current Relaxation Volume: 2.1149610182637844 Current Cell: [[ 1.30793623e+01 0.00000000e+00 0.00000000e+00] [-6.53906032e+00 1.13288692e+01 0.00000000e+00] [ 8.31738566e-05 4.54097987e-03 2.16727522e+01]] ========== Loop: 19 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:48 -342146.165463* 24.1104 FIRE: 1 13:54:48 -338794.149069* 11201.1593 FIRE: 2 13:54:48 -339717.276811* 9932.7617 FIRE: 3 13:54:48 -338976.208375* 9881.1475 FIRE: 4 13:54:48 -339778.055660* 7995.6973 FIRE: 5 13:54:48 -339022.060311* 8973.2803 FIRE: 6 13:54:48 -339799.157502* 7161.8459 FIRE: 7 13:54:48 -341879.542258* 2039.3848 FIRE: 8 13:54:48 -341993.870034* 1473.6029 FIRE: 9 13:54:48 -342089.318895* 494.5774 FIRE: 10 13:54:48 -342062.605111* 903.7181 FIRE: 11 13:54:48 -342069.376766* 830.2656 FIRE: 12 13:54:48 -342080.853304* 715.8844 FIRE: 13 13:54:48 -342093.571217* 573.4351 FIRE: 14 13:54:48 -342103.809097* 402.9985 FIRE: 15 13:54:48 -342108.906394* 226.5095 FIRE: 16 13:54:48 -342108.812868* 392.5606 FIRE: 17 13:54:48 -342108.993280* 387.5649 FIRE: 18 13:54:48 -342109.344402* 377.6716 FIRE: 19 13:54:48 -342109.847626* 363.0817 FIRE: 20 13:54:48 -342110.476993* 344.1050 FIRE: 21 13:54:48 -342111.201445* 321.1652 FIRE: 22 13:54:48 -342111.987624* 294.8099 FIRE: 23 13:54:48 -342112.803065* 265.7233 FIRE: 24 13:54:48 -342113.704709* 231.3719 FIRE: 25 13:54:48 -342114.667849* 192.2131 FIRE: 26 13:54:48 -342115.669792* 171.8432 FIRE: 27 13:54:48 -342116.707833* 187.9137 FIRE: 28 13:54:48 -342117.819977* 200.6301 FIRE: 29 13:54:48 -342119.091877* 206.0858 FIRE: 30 13:54:48 -342120.632589* 200.3338 FIRE: 31 13:54:48 -342122.513914* 180.0128 FIRE: 32 13:54:48 -342124.688485* 146.9351 FIRE: 33 13:54:48 -342126.940982* 101.9842 FIRE: 34 13:54:48 -342128.990115* 105.3233 FIRE: 35 13:54:48 -342130.805618* 115.6242 FIRE: 36 13:54:48 -342132.670196* 112.4108 FIRE: 37 13:54:48 -342134.633710* 88.7683 FIRE: 38 13:54:48 -342136.186146* 88.0958 FIRE: 39 13:54:48 -342137.213392* 107.3055 FIRE: 40 13:54:48 -342138.281546* 87.0736 FIRE: 41 13:54:48 -342139.009209* 74.4234 FIRE: 42 13:54:48 -342139.356122* 95.8847 FIRE: 43 13:54:48 -342139.539231* 88.8377 FIRE: 44 13:54:48 -342139.833258* 77.7599 FIRE: 45 13:54:48 -342140.147474* 65.4684 FIRE: 46 13:54:48 -342140.442708* 66.9487 FIRE: 47 13:54:48 -342140.753058* 70.4152 FIRE: 48 13:54:48 -342141.126628* 67.2473 FIRE: 49 13:54:48 -342141.556986* 57.4873 FIRE: 50 13:54:48 -342142.021393* 42.8015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.425388 Iterations: 393 Function evaluations: 719 Current VFE: 6.42538829165278 Energy of Supercell: -343522.7253414371 Unrelaxed Cell Volume: 3213.4616820729516 Current Relaxed Cell Volume: 3211.095005198206 Current Relaxation Volume: 2.3666768747457354 Current Cell: [[ 1.30804137e+01 0.00000000e+00 0.00000000e+00] [-6.53759719e+00 1.13320893e+01 0.00000000e+00] [ 4.16745002e-05 8.56803602e-03 2.16631540e+01]] ========== Loop: 20 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:52 -342142.209052* 92.6864 FIRE: 1 13:54:52 -338551.229256* 16354.9370 FIRE: 2 13:54:52 -340328.507130* 8124.1723 FIRE: 3 13:54:52 -338577.776031* 13754.8271 FIRE: 4 13:54:52 -340180.627218* 10530.8932 FIRE: 5 13:54:52 -338666.175718* 10456.2509 FIRE: 6 13:54:52 -340212.372506* 7094.6330 FIRE: 7 13:54:52 -341938.625575* 2318.3899 FIRE: 8 13:54:52 -342026.845182* 1580.1163 FIRE: 9 13:54:52 -342102.301435* 740.4804 FIRE: 10 13:54:52 -342087.752429* 1076.3345 FIRE: 11 13:54:52 -342092.985528* 976.8988 FIRE: 12 13:54:52 -342101.870673* 815.7094 FIRE: 13 13:54:52 -342111.765581* 625.4094 FIRE: 14 13:54:52 -342119.850485* 395.3567 FIRE: 15 13:54:52 -342124.155800* 278.4753 FIRE: 16 13:54:52 -342124.690693* 373.3308 FIRE: 17 13:54:52 -342124.848721* 366.3255 FIRE: 18 13:54:52 -342125.156711* 352.4700 FIRE: 19 13:54:52 -342125.599186* 332.2763 FIRE: 20 13:54:52 -342126.154562* 319.1767 FIRE: 21 13:54:52 -342126.797006* 303.2999 FIRE: 22 13:54:52 -342127.498772* 284.9889 FIRE: 23 13:54:52 -342128.232824* 264.6665 FIRE: 24 13:54:52 -342129.053606* 240.4590 FIRE: 25 13:54:52 -342129.943448* 212.4889 FIRE: 26 13:54:52 -342130.885711* 189.1693 FIRE: 27 13:54:52 -342131.878047* 185.6298 FIRE: 28 13:54:52 -342132.947308* 182.7474 FIRE: 29 13:54:52 -342134.153314* 194.9008 FIRE: 30 13:54:52 -342135.566858* 189.7671 FIRE: 31 13:54:52 -342137.217024* 162.6172 FIRE: 32 13:54:52 -342139.022767* 111.1619 FIRE: 33 13:54:52 -342140.760475* 85.6943 FIRE: 34 13:54:52 -342142.174672* 91.0383 FIRE: 35 13:54:52 -342143.256761* 137.3992 FIRE: 36 13:54:52 -342144.205027* 124.0543 FIRE: 37 13:54:52 -342144.944139* 79.6039 FIRE: 38 13:54:52 -342145.076591* 91.1382 FIRE: 39 13:54:52 -342145.118346* 88.2332 FIRE: 40 13:54:52 -342145.194819* 82.6823 FIRE: 41 13:54:52 -342145.294249* 75.0017 FIRE: 42 13:54:52 -342145.404103* 65.9455 FIRE: 43 13:54:52 -342145.515259* 60.1522 FIRE: 44 13:54:52 -342145.624521* 58.0865 FIRE: 45 13:54:52 -342145.733619* 61.8415 FIRE: 46 13:54:52 -342145.856904* 65.0617 FIRE: 47 13:54:52 -342145.993336* 57.6607 FIRE: 48 13:54:52 -342146.130252* 38.6393 FIRE: 49 13:54:52 -342146.244286* 23.8011 FIRE: 50 13:54:52 -342146.324058* 28.4117 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.295884 Iterations: 300 Function evaluations: 550 Loops Limit Exceeded. Structure Unstable.