======================================================================================================= 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: 5.4719106000000002 7.7384478599999991 6.3184161599999999 2.7359553000000001 -7.7384478599999991 7.8980202000000004 10.031836100000000 -2.5794826199999998 -4.7388121200000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.391 11.391 11.391 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.8765474735865051E-002 1.3844812405666091E-002 7.4761986990596871E-002 6.2654487517408292E-002 -6.0696534782489278E-002 -1.7621574614271086E-002 4.7959851861087761E-002 6.2347807419414099E-002 -4.3163866674978991E-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/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps ['Ta', 'C'] elements: ['Ta', '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 = -14704.515000 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 22445.374400 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 3506.235461 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 30897.099300 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -44421.589900 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -7316.595045 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 30897.006200 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 11114.684950 New scale = 1.0025 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 26940.199700 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -49789.707700 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -11870.390201 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 27734.276200 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = 8792.655020 New scale = 1.0075 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 88003.980900 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 24498.573260 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = -28002.494220 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = -5768.476760 New scale = 1.0175000000000003 ============================== Iteration 5 Current scale = 1.0175000000000003 Pressure = 19831.468180 Step reduced to 0.0025 New scale = 1.0200000000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/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 = 6619.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6605.7460238224148 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 97048.400900 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 32207.122500 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -19238.774120 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = 5016.899950 Step reduced to 0.0025 New scale = 1.0375000000000003 ============================== Iteration 5 Current scale = 1.0375000000000003 Pressure = -8422.296300 Step reduced to 0.00125 New scale = 1.0362500000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9744.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9716.7468136992575 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = 47337.975100 New scale = 1.0462500000000003 ============================== Iteration 2 Current scale = 1.0462500000000003 Pressure = 1861.294030 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12767.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12767.975825128673 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = 35377.866000 New scale = 1.0562500000000004 ============================== Iteration 2 Current scale = 1.0562500000000004 Pressure = 380.150990 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17714.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17692.519684007224 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = -14810.349151 Step reduced to 0.005 New scale = 1.0512500000000005 ============================== Iteration 2 Current scale = 1.0512500000000005 Pressure = -5317.749350 New scale = 1.0462500000000006 ============================== Iteration 3 Current scale = 1.0462500000000006 Pressure = 29515.841290 Step reduced to 0.0025 New scale = 1.0487500000000005 ============================== Iteration 4 Current scale = 1.0487500000000005 Pressure = 5966.974380 New scale = 1.0512500000000005 ============================== Iteration 5 Current scale = 1.0512500000000005 Pressure = -4338.833620 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 2 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 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17731.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17763.618147891331 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = -888.571700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = 8882.066490 New scale = 1.0562500000000004 ============================== Iteration 2 Current scale = 1.0562500000000004 Pressure = -33170.260559 Step reduced to 0.005 New scale = 1.0512500000000005 ============================== Iteration 3 Current scale = 1.0512500000000005 Pressure = -7233.858107 New scale = 1.0462500000000006 ============================== Iteration 4 Current scale = 1.0462500000000006 Pressure = 10856.344550 Step reduced to 0.0025 New scale = 1.0487500000000005 ============================== Iteration 5 Current scale = 1.0487500000000005 Pressure = -5598.201510 Step reduced to 0.00125 New scale = 1.0475000000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 12117.895700 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = -30630.742490 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = -14351.171750 New scale = 1.0475000000000008 ============================== Iteration 4 Current scale = 1.0475000000000008 Pressure = 8630.606950 Step reduced to 0.0025 New scale = 1.0500000000000007 ============================== Iteration 5 Current scale = 1.0500000000000007 Pressure = 792.363250 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0512500000000005 ============================== Iteration 1 Current scale = 1.0512500000000005 Pressure = 1135.701760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0512500000000005 ============================== Iteration 1 Current scale = 1.0512500000000005 Pressure = 9392.209990 New scale = 1.0612500000000005 ============================== Iteration 2 Current scale = 1.0612500000000005 Pressure = -24734.775160 Step reduced to 0.005 New scale = 1.0562500000000006 ============================== Iteration 3 Current scale = 1.0562500000000006 Pressure = -12019.885476 New scale = 1.0512500000000007 ============================== Iteration 4 Current scale = 1.0512500000000007 Pressure = -897.378680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0512500000000007 ============================== Iteration 1 Current scale = 1.0512500000000007 Pressure = 7185.888660 New scale = 1.0612500000000007 ============================== Iteration 2 Current scale = 1.0612500000000007 Pressure = -26957.112520 Step reduced to 0.005 New scale = 1.0562500000000008 ============================== Iteration 3 Current scale = 1.0562500000000008 Pressure = -4674.709330 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 5 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 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.90 K Uncertainty = 105.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3798.0745910145183 105.87472185225512 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0 4 4 4400 0 1 1 current fit 1 3798.0745910145183 105.87472185225512 possibilities: current fit 0 3798.0745910145183 105.87472185225512 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 -10.972666 0.128198 995.550355 11.527859 309.504372 0.00000026 up 4.450e-09 P1 (1) 1500/1 -10.904730 0.192138 1492.096580 11.698920 -8269.494815 0.00000144 up 3.260e-08 P-1 (2) 2000/1 -10.795940 0.256295 1990.320060 11.801609 19698.914950 -0.00000497 down 1.630e-08 P1 (1) 2800/1 -10.717687 0.370201 2874.892330 11.985925 18796.292720 -0.00004245 down 2.330e-07 P1 (1) 3600/1 -10.426776 0.472445 3668.889460 12.809631 -29919.522200 -0.00003689 down 5.880e-07 P1 (1) 3600/2 -10.346237 0.468639 3639.337990 13.038157 -34074.406200 -0.00003091 down 2.460e-06 P1 (1) 3600/3 -10.387587 0.473554 3677.502230 12.970163 -40303.187050 -0.00003820 down 1.390e-06 P1 (1) 3600/4 -10.461757 0.477551 3708.539520 12.807715 -39638.324450 -0.00004962 down 5.980e-08 P1 (1) 4000/1 -9.878001 0.508325 3947.529055 13.846295 5688.883882 0.00002132 up 2.550e-05 P1 (1) 4000/2 -9.944576 0.510914 3967.633360 13.714440 8532.922375 0.00001683 up 2.900e-05 P1 (1) 4000/3 -10.063023 0.514689 3996.948380 13.596747 -14748.469184 -0.00000036 down 1.740e-05 P1 (1) 4000/4 -9.929106 0.513748 3989.637480 13.578596 24488.363874 0.00002227 up 4.080e-05 P1 (1) 4400/1 -9.661479 0.563746 4377.913820 14.443541 10550.781113 0.00002089 up 1.600e-04 P1 (1) 500/1 -11.036603 0.064556 501.328509 11.377841 2129.783437 -0.00000013 down 2.990e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 5 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 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.39 K Uncertainty = 105.91 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/cost_table.out Collected 65 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 65 Total wall time = 28:12:42 Total seconds = 101562 Total GPU hours = 28.21 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3797.3870585863124 STD_LMP = 105.90753002960612 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.46790729 PBE_energy_eV_per_atom = -10.48427202 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.94763816 PBE_energy_eV_per_atom = -9.99672605 DH_LMP_raw_PBE = 0.52026913 eV/atom DH_LMP_PBE = 0.41357091 eV/atom DH_PBE = 0.38084775 eV/atom Cp_solid_PBE = 1.77830371e-04 eV/atom/K Cp_liquid_PBE = 7.68329309e-04 eV/atom/K Cp_avg_PBE = 2.66745557e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.48754597 eV/atom MT_PBE = 3496.92470304 K