======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 5.6758074699999996 8.0268046500000008 6.5538585600000001 2.8379037499999997 -8.0268046500000008 8.1923232000000006 10.405647049999999 -2.6756015500000001 -4.9153939199999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.815 11.815 11.815 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.7372869476047149E-002 1.3347453384302555E-002 7.2076248275233804E-002 6.0403673237795004E-002 -5.8516058387380221E-002 -1.6988532995240373E-002 4.6236930543448136E-002 6.0108009706482578E-002 -4.1613237489103318E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -6972.146130 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 23401.661700 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 7900.354790 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -6972.052580 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 351.038925 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 21619.981700 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -33460.669600 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -12822.107800 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 25547.062100 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 4530.669200 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00125 ============================== Iteration 1 Current scale = 1.00125 Pressure = 64057.698500 New scale = 1.01125 ============================== Iteration 2 Current scale = 1.01125 Pressure = -17883.301600 Step reduced to 0.005 New scale = 1.00625 ============================== Iteration 3 Current scale = 1.00625 Pressure = 4438.370954 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 117586.271800 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = 63094.140900 New scale = 1.02625 ============================== Iteration 3 Current scale = 1.02625 Pressure = 12854.861800 New scale = 1.0362500000000001 ============================== Iteration 4 Current scale = 1.0362500000000001 Pressure = -27167.866130 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 5 Current scale = 1.0312500000000002 Pressure = -9372.737610 New scale = 1.0262500000000003 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6627.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6616.9762031497385 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 64218.682650 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = 13755.936600 New scale = 1.0462500000000003 ============================== Iteration 3 Current scale = 1.0462500000000003 Pressure = -11727.556490 Step reduced to 0.005 New scale = 1.0412500000000005 ============================== Iteration 4 Current scale = 1.0412500000000005 Pressure = 5745.183690 Step reduced to 0.0025 New scale = 1.0437500000000004 ============================== Iteration 5 Current scale = 1.0437500000000004 Pressure = -7470.142349 Step reduced to 0.00125 New scale = 1.0425000000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10816.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10767.145619714292 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 47455.097760 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = 42.727921 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10415.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10419.886192590917 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = -15729.065370 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 2 Current scale = 1.0312500000000004 Pressure = 19055.200000 Step reduced to 0.0025 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = 7577.957434 New scale = 1.0362500000000003 ============================== Iteration 4 Current scale = 1.0362500000000003 Pressure = -3570.725440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = 1891.731215 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = 2253.545270 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -4761.185120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 680.217948 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -13103.441170 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 18371.995740 Step reduced to 0.0025 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = 4414.314425 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 3 | 1 | 4 2800 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2574.02 K Uncertainty = 10111.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2574.0237182000005 10069.374938425388 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 17639.823610 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = -29729.397950 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 3 Current scale = 1.0312500000000004 Pressure = -17204.593310 New scale = 1.0262500000000006 ============================== Iteration 4 Current scale = 1.0262500000000006 Pressure = 23458.275900 Step reduced to 0.0025 New scale = 1.0287500000000005 ============================== Iteration 5 Current scale = 1.0287500000000005 Pressure = -3771.864160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = -3072.475620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = -100.342770 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 18344.159090 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -14181.547410 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = 3820.406430 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 1 | 3 | 4 3200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2590.15 K Uncertainty = 11227.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2590.1474503980003 11257.366882253389 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 1 3 4 3200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -5572.904236 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = 23883.626000 Step reduced to 0.0025 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = 12515.099950 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = 17133.646440 New scale = 1.0475000000000005 ============================== Iteration 5 Current scale = 1.0475000000000005 Pressure = -9249.311870 Step reduced to 0.00125 New scale = 1.0462500000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = -3747.608250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = -2830.236220 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2594.26 K Uncertainty = 177.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2593.9547716999500 176.48535619485548 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 1 3 4 3200 0 4 4 current fit 1 2593.9547716999500 176.48535619485548 possibilities: current fit 1 2593.7949287616125 177.42794789678018 possibilities: 500.00000000000000 2 0 2 1 2595.2647731017382 177.68805381653510 1000.0000000000000 2 0 2 1 2594.0338904454356 176.53188170094739 1000.0000000000000 2 0 2 1 2594.9943153400009 176.70377994946750 1500.0000000000000 2 0 2 1 2594.2105977540778 173.00966807249611 1500.0000000000000 2 0 2 1 2595.5741485189278 173.31187403386983 2000.0000000000000 8 0 8 1 2603.7769003023191 147.61926263136183 2000.0000000000000 7 1 8 1 2653.9916477670031 494.37040599180756 2400.0000000000000 6 2 8 1 2606.8968074906479 165.06189482856794 2400.0000000000000 5 3 8 1 2538.5525131640416 182.65386067252351 2800.0000000000000 2 6 8 1 2577.3051235345770 143.62675593429074 2800.0000000000000 3 5 8 1 2668.0289127231358 202.88610244412448 3200.0000000000000 0 8 8 1 2559.6337037298354 130.55393904714177 750.00000000000000 4 0 4 1 2594.3883690885350 177.03083820766753 1250.0000000000000 4 0 4 1 2594.5078455408402 171.71854987393951 1750.0000000000000 4 0 4 1 2595.3097084680053 157.49854974858366 2200.0000000000000 3 1 4 1 2579.9721554918074 220.94395293032150 2600.0000000000000 2 2 4 1 2598.6227383357577 154.93619696159345 3000.0000000000000 0 4 4 1 2545.7286827383709 124.98854211168637 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3000, 3000, 4 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1000 ... Using closest available scale or default: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = -15422.584810 Step reduced to 0.005 New scale = 1.0412500000000007 ============================== Iteration 2 Current scale = 1.0412500000000007 Pressure = 9873.671999 Step reduced to 0.0025 New scale = 1.0437500000000006 ============================== Iteration 3 Current scale = 1.0437500000000006 Pressure = -5599.463564 Step reduced to 0.00125 New scale = 1.0425000000000006 ============================== Iteration 4 Current scale = 1.0425000000000006 Pressure = 5731.209040 Step reduced to 0.000625 New scale = 1.0431250000000007 ============================== Iteration 5 Current scale = 1.0431250000000007 Pressure = 5774.574230 New scale = 1.0437500000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1100 ... Using scale from current temperature folder: 1.0437500000000008 ============================== Iteration 1 Current scale = 1.0437500000000008 Pressure = 11075.366360 New scale = 1.0537500000000009 ============================== Iteration 2 Current scale = 1.0537500000000009 Pressure = -26718.675980 Step reduced to 0.005 New scale = 1.048750000000001 ============================== Iteration 3 Current scale = 1.048750000000001 Pressure = -18088.578380 New scale = 1.043750000000001 ============================== Iteration 4 Current scale = 1.043750000000001 Pressure = -3047.664100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1200 ... Using scale from current temperature folder: 1.043750000000001 ============================== Iteration 1 Current scale = 1.043750000000001 Pressure = 356.224912 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1300 ... Using scale from current temperature folder: 1.043750000000001 ============================== Iteration 1 Current scale = 1.043750000000001 Pressure = -4558.119915 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 1 | 3 | 4 3000 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2607.91 K Uncertainty = 168.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2609.2254508662445 167.84493264133732 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 1 3 4 3000 1 3 4 3200 0 4 4 current fit 1 2609.2254508662445 167.84493264133732 possibilities: current fit 1 2608.8454979624921 167.52811586778142 possibilities: 500.00000000000000 2 0 2 1 2608.7424075055051 167.24257396055023 1000.0000000000000 2 0 2 1 2608.0254595417164 166.86719681869857 1000.0000000000000 2 0 2 1 2607.7837821317821 166.98998377713679 1500.0000000000000 2 0 2 1 2610.3352692112221 163.39553704049743 1500.0000000000000 2 0 2 1 2610.1554576913381 163.93110495971533 2000.0000000000000 8 0 8 1 2631.5337276163450 139.64546386844279 2000.0000000000000 7 1 8 1 2560.3101438293170 234.54365220776060 2400.0000000000000 6 2 8 1 2620.8789411395333 147.49761611535774 2400.0000000000000 5 3 8 1 2547.0384498396597 168.12393377924425 2800.0000000000000 2 6 8 1 2585.1058440718243 148.01162387680142 2800.0000000000000 4 4 8 1 2740.5019604705749 214.89432459880840 3000.0000000000000 2 6 8 1 2611.6489269512485 160.65858639137224 3000.0000000000000 1 7 8 1 2567.9745597622327 136.77979783537711 3200.0000000000000 0 8 8 1 2584.2233328237089 138.88137730958371 750.00000000000000 4 0 4 1 2608.8796033916979 166.95688576247213 1250.0000000000000 4 0 4 1 2610.4623639523948 162.64027835746660 1750.0000000000000 4 0 4 1 2618.6403397231629 149.66982523197240 2200.0000000000000 3 1 4 1 2580.5879101390283 175.71071706967874 2600.0000000000000 2 2 4 1 2603.0845020433803 149.38335271586598 2900.0000000000000 1 3 4 1 2602.0975067379386 152.84039424365125 3100.0000000000000 0 4 4 1 2577.4226293272236 138.52527183485603 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 8 MD duplicate(s) at 3000.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3200, 3200, 4 Adaptive temp step = 100 3200 3000, 3000, 8 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1400 ... Using scale from current temperature folder: 1.043750000000001 ============================== Iteration 1 Current scale = 1.043750000000001 Pressure = 5796.534520 New scale = 1.053750000000001 ============================== Iteration 2 Current scale = 1.053750000000001 Pressure = -19552.330050 Step reduced to 0.005 New scale = 1.0487500000000012 ============================== Iteration 3 Current scale = 1.0487500000000012 Pressure = -11011.981148 New scale = 1.0437500000000013 ============================== Iteration 4 Current scale = 1.0437500000000013 Pressure = -511.203338 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1500 ... Using scale from current temperature folder: 1.0437500000000013 ============================== Iteration 1 Current scale = 1.0437500000000013 Pressure = 10161.927320 New scale = 1.0537500000000013 ============================== Iteration 2 Current scale = 1.0537500000000013 Pressure = -21046.299198 Step reduced to 0.005 New scale = 1.0487500000000014 ============================== Iteration 3 Current scale = 1.0487500000000014 Pressure = -18030.507397 New scale = 1.0437500000000015 ============================== Iteration 4 Current scale = 1.0437500000000015 Pressure = 31.321620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1600 ... Using scale from current temperature folder: 1.0437500000000015 ============================== Iteration 1 Current scale = 1.0437500000000015 Pressure = 1245.659610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1700 ... Using scale from current temperature folder: 1.0437500000000015 ============================== Iteration 1 Current scale = 1.0437500000000015 Pressure = 1785.484200 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 1 | 3 | 4 3000 | 2 | 6 | 8 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2612.97 K Uncertainty = 160.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2612.2133326334347 161.14529022956941 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 1 3 4 3000 2 6 8 3200 0 4 4 current fit 1 2612.2133326334347 161.14529022956941 possibilities: current fit 1 2611.1960009184468 160.53077202648885 possibilities: 500.00000000000000 2 0 2 1 2611.9613532753669 160.87488914203209 1000.0000000000000 2 0 2 1 2611.7623729225047 160.13191969578386 1000.0000000000000 2 0 2 1 2612.2115536753540 161.17380519040577 1500.0000000000000 2 0 2 1 2613.8318278267402 157.03095943330041 1500.0000000000000 2 0 2 1 2613.2600385344131 158.21646649009782 2000.0000000000000 8 0 8 1 2642.7256075816308 132.29131918678766 2000.0000000000000 7 1 8 1 2542.2891225520243 189.95572049389745 2400.0000000000000 6 2 8 1 2624.8815296183993 136.61238888847436 2400.0000000000000 5 3 8 1 2548.1318232940284 160.31561903106032 2800.0000000000000 2 6 8 1 2589.8625511973446 148.94724301176154 2800.0000000000000 4 4 8 1 2708.0326478061129 163.82203093854946 3000.0000000000000 4 12 16 1 2614.2979433189084 155.46985829706796 3000.0000000000000 2 14 16 1 2562.8395228253244 132.44079043424583 3200.0000000000000 0 8 8 1 2596.3724477135561 142.19801947855800 750.00000000000000 4 0 4 1 2611.8695805820053 160.63432331397397 1250.0000000000000 4 0 4 1 2615.0903790677999 156.05573986305572 1750.0000000000000 4 0 4 1 2626.4069821050080 143.09208674370441 2200.0000000000000 3 1 4 1 2580.0162342280196 156.78700318502479 2600.0000000000000 2 2 4 1 2605.0232734393617 144.46481937465566 2900.0000000000000 1 3 4 1 2604.8469261732293 152.72408137456134 3100.0000000000000 0 4 4 1 2590.1614163539489 141.11832565244447 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 8 MD duplicate(s) at 2000.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3200, 3200, 4 Adaptive temp step = 100 3200 2000, 2000, 8 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1400 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = 12597.524760 New scale = 1.0387500000000005 ============================== Iteration 2 Current scale = 1.0387500000000005 Pressure = -28694.825520 Step reduced to 0.005 New scale = 1.0337500000000006 ============================== Iteration 3 Current scale = 1.0337500000000006 Pressure = -2238.898380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1500 ... Using scale from current temperature folder: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = -10101.592070 Step reduced to 0.005 New scale = 1.0287500000000007 ============================== Iteration 2 Current scale = 1.0287500000000007 Pressure = 7367.666440 Step reduced to 0.0025 New scale = 1.0312500000000007 ============================== Iteration 3 Current scale = 1.0312500000000007 Pressure = -5995.192030 Step reduced to 0.00125 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = 5126.742720 Step reduced to 0.000625 New scale = 1.0306250000000008 ============================== Iteration 5 Current scale = 1.0306250000000008 Pressure = -4486.874840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1600 ... Using scale from current temperature folder: 1.0306250000000008 ============================== Iteration 1 Current scale = 1.0306250000000008 Pressure = 3620.718820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1700 ... Using scale from current temperature folder: 1.0306250000000008 ============================== Iteration 1 Current scale = 1.0306250000000008 Pressure = -4898.542794 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 8 | 0 | 8 2400 | 3 | 1 | 4 2800 | 1 | 3 | 4 3000 | 2 | 6 | 8 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2642.41 K Uncertainty = 131.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2641.9560628557001 132.52910604828259 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 8 0 8 2400 3 1 4 2800 1 3 4 3000 2 6 8 3200 0 4 4 current fit 1 2641.9560628557001 132.52910604828259 possibilities: current fit 1 2642.5557733692749 132.60627220147973 possibilities: 500.00000000000000 2 0 2 1 2642.2879708418554 132.52408472295505 1000.0000000000000 2 0 2 1 2642.5696381726061 132.37944990842234 1000.0000000000000 2 0 2 1 2643.0255013517358 131.86493501805441 1500.0000000000000 2 0 2 1 2642.9873415544826 132.05321508996570 1500.0000000000000 2 0 2 1 2641.9019886178080 132.08846138056026 2000.0000000000000 16 0 16 1 2664.5067311857670 116.39893854835942 2000.0000000000000 14 2 16 1 2551.4509213008237 170.12836608578331 2400.0000000000000 6 2 8 1 2639.8169037320476 119.95243477136736 2400.0000000000000 5 3 8 1 2579.6773222729971 128.71081889664418 2800.0000000000000 2 6 8 1 2621.8798421059878 120.05239416099180 2800.0000000000000 4 4 8 1 2728.4981904308770 129.69114753123657 3000.0000000000000 4 12 16 1 2651.5663303064348 123.62376865341542 3000.0000000000000 2 14 16 1 2588.0611569162106 112.16206757090764 3200.0000000000000 0 8 8 1 2623.5246782864674 120.90745189847932 750.00000000000000 4 0 4 1 2642.4318470613189 132.63453360594994 1250.0000000000000 4 0 4 1 2642.7557926211584 131.44074581041195 1750.0000000000000 4 0 4 1 2646.9839231405654 127.71537819431289 2200.0000000000000 3 1 4 1 2602.8803824748998 134.46824574019632 2600.0000000000000 2 2 4 1 2629.5999936973967 118.58375833670523 2900.0000000000000 1 3 4 1 2638.1411384365210 123.22163389411857 3100.0000000000000 0 4 4 1 2617.4169985437575 119.30518418406120 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3200, 3200, 4 Adaptive temp step = 100 3200 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = 12312.261290 New scale = 1.0462500000000003 ============================== Iteration 2 Current scale = 1.0462500000000003 Pressure = -19843.959419 Step reduced to 0.005 New scale = 1.0412500000000005 ============================== Iteration 3 Current scale = 1.0412500000000005 Pressure = -1754.079860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = -2286.343340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = -7983.396940 Step reduced to 0.005 New scale = 1.0362500000000006 ============================== Iteration 2 Current scale = 1.0362500000000006 Pressure = 14681.968150 Step reduced to 0.0025 New scale = 1.0387500000000005 ============================== Iteration 3 Current scale = 1.0387500000000005 Pressure = 2240.605500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = -3924.728690 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 21 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 8 | 0 | 8 2400 | 3 | 1 | 4 2600 | 4 | 0 | 4 2800 | 1 | 3 | 4 3000 | 2 | 6 | 8 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2743.35 K Uncertainty = 108.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2743.1480712087427 108.82189853604827 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 8 0 8 2400 3 1 4 2600 4 0 4 2800 1 3 4 3000 2 6 8 3200 0 4 4 current fit 1 2743.1480712087427 108.82189853604827 possibilities: current fit 1 2743.2369367015199 107.70509323256114 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ------ 1000/1 -10.347296 0.128907 1001.057234 12.846556 531.600895 -0.00000005 down 9.880e-09 P1 (1) 1500/1 -10.242428 0.197368 1532.710255 13.077458 12860.973095 -0.00000359 down 6.620e-08 P1 (1) 2000/1 -10.115349 0.257691 2001.166885 13.412991 16629.969160 -0.00001093 down 7.560e-09 P1 (1) 2000/2 -10.097302 0.260152 2020.274860 13.430646 14694.072950 -0.00001233 down 4.600e-07 P1 (1) 2000/3 -10.121206 0.258899 2010.548555 13.474353 4120.382649 -0.00001360 down 9.560e-09 P1 (1) 2000/4 -10.098749 0.255605 1984.961895 13.465290 11527.409786 -0.00001733 down 2.110e-07 P1 (1) 2000/5 -10.049374 0.257235 1997.622795 13.583957 15976.986160 -0.00001222 down 1.610e-07 P1 (1) 2000/6 -10.068716 0.259194 2012.835715 13.581292 8581.230583 -0.00001429 down 6.780e-07 P1 (1) 2000/7 -10.066440 0.256420 1991.297355 13.602597 2329.410402 -0.00001442 down 3.090e-07 P1 (1) 2000/8 -10.089773 0.261912 2033.942785 13.557820 8194.659258 -0.00001394 down 3.100e-07 P1 (1) 2400/1 -10.021532 0.313363 2433.500845 13.764400 1382.637693 -0.00002154 down 1.120e-06 P1 (1) 2400/2 -9.976749 0.308166 2393.142575 13.875642 3855.042451 -0.00001604 down 3.170e-06 P1 (1) 2400/3 -9.939417 0.311994 2422.869350 13.898449 5357.696459 -0.00000882 down 2.120e-06 P1 (1) 2400/4 -9.982286 0.313035 2430.948545 13.770055 8010.599117 -0.00001491 down 1.110e-06 P1 (1) 2600/1 -9.956519 0.336476 2612.991465 13.849392 10503.629050 -0.00001916 down 9.810e-07 P1 (1) 2600/2 -9.942634 0.340211 2641.997265 13.861567 14403.405310 -0.00001435 down 2.210e-06 P1 (1) 2600/3 -9.921637 0.335531 2605.652355 13.957670 5806.886485 -0.00001261 down 2.290e-06 P1 (1) 2600/4 -9.952738 0.333357 2588.766375 13.871485 7077.194165 -0.00001592 down 7.870e-07 P1 (1) 2800/1 -9.831763 0.359290 2790.153645 14.209038 3242.459839 -0.00001039 down 7.970e-06 P1 (1) 2800/2 -9.910230 0.367011 2850.116130 14.069986 -3988.547890 -0.00002378 down 5.660e-07 P1 (1) 2800/3 -9.886098 0.362056 2811.636490 14.139703 398.121770 -0.00001480 down 3.400e-06 P1 (1) 2800/4 -9.828767 0.365502 2838.394315 14.367875 -11518.707694 -0.00000652 down 5.420e-06 P1 (1) 3000/1 -9.888847 0.388843 3019.660050 14.057533 4988.400501 -0.00001636 down 8.690e-07 P1 (1) 3000/2 -9.802089 0.383785 2980.378575 14.265712 4951.900962 -0.00000587 down 5.770e-06 P1 (1) 3000/3 -9.779556 0.386030 2997.815120 14.470064 -8074.967592 -0.00000567 down 8.350e-06 P1 (1) 3000/4 -9.814046 0.385128 2990.811185 14.399862 -7510.308834 -0.00001076 down 3.350e-06 P1 (1) 3000/5 -9.894553 0.386464 3001.180735 14.046636 -116.626460 -0.00001251 down 1.830e-06 P1 (1) 3000/6 -9.784467 0.385570 2994.241050 14.362145 -2875.394281 -0.00000745 down 1.260e-05 P1 (1) 3000/7 -9.786822 0.387366 3008.190050 14.393029 -192.151040 -0.00000834 down 4.380e-06 P1 (1) 3000/8 -9.789530 0.385869 2996.565160 14.379128 3366.546794 -0.00000622 down 6.240e-06 P1 (1) 3200/1 -9.800458 0.417942 3245.635585 14.318735 2067.085685 -0.00000860 down 1.030e-05 P1 (1) 3200/2 -9.717597 0.410245 3185.862715 14.575283 1726.662403 -0.00000326 down 4.290e-06 P1 (1) 3200/3 -9.780930 0.416391 3233.590455 14.405301 -1343.608930 -0.00001143 down 3.750e-06 P1 (1) 3200/4 -9.732040 0.413080 3207.877330 14.556383 -3447.972798 -0.00000678 down 1.370e-05 P1 (1) 500/1 -10.405729 0.065304 507.134874 12.715601 481.351985 -0.00000034 down 4.860e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 21 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 8 | 0 | 8 2400 | 3 | 1 | 4 2600 | 4 | 0 | 4 2800 | 1 | 3 | 4 3000 | 2 | 6 | 8 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2744.15 K Uncertainty = 108.19 K ====================================