======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 12.105204980000000 4.7285431000000004 10.419514039999999 0.0000000000000000 -9.4570862000000009 5.2097570199999996 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.105 11.442 10.797 85.560 90.000 90.000 In UNIT-cell, number of atoms: 8 4 total: 12 Inverse Matrix is: 0.0000000000000000 4.2296325902157886E-002 -8.4592651804315772E-002 -0.0000000000000000 7.6779012622742226E-002 3.8389506311371113E-002 8.2609092671473289E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 80 40 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/Dir_lammps ['Mo', 'C'] elements: ['Mo', 'C'] counts: [80, 40] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -15401.571860 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 18597.695260 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 1228.734733 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 = 30448.681300 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -41737.398600 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -5250.523850 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 32368.248300 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 12747.100160 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 = 58728.109100 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -18228.339619 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = 15623.268420 Step reduced to 0.0025 New scale = 1.01 ============================== Iteration 4 Current scale = 1.01 Pressure = 11539.439430 New scale = 1.0125 ============================== Iteration 5 Current scale = 1.0125 Pressure = -12135.705330 Step reduced to 0.00125 New scale = 1.01125 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.01125 ============================== Iteration 1 Current scale = 1.01125 Pressure = 39005.781550 New scale = 1.02125 ============================== Iteration 2 Current scale = 1.02125 Pressure = -17175.753542 Step reduced to 0.005 New scale = 1.01625 ============================== Iteration 3 Current scale = 1.01625 Pressure = 12343.040330 Step reduced to 0.0025 New scale = 1.01875 ============================== Iteration 4 Current scale = 1.01875 Pressure = -4747.155510 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/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 = 6615.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6630.8686380063582 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: 1.01875 ============================== Iteration 1 Current scale = 1.01875 Pressure = 40883.711600 New scale = 1.02875 ============================== Iteration 2 Current scale = 1.02875 Pressure = -10394.839477 Step reduced to 0.005 New scale = 1.0237500000000002 ============================== Iteration 3 Current scale = 1.0237500000000002 Pressure = 16855.893090 Step reduced to 0.0025 New scale = 1.02625 ============================== Iteration 4 Current scale = 1.02625 Pressure = -5461.524380 Step reduced to 0.00125 New scale = 1.0250000000000001 ============================== Iteration 5 Current scale = 1.0250000000000001 Pressure = 15273.913200 Step reduced to 0.000625 New scale = 1.0256250000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/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 = 10817.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10784.800738098656 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: 1.01875 ============================== Iteration 1 Current scale = 1.01875 Pressure = 24221.962800 New scale = 1.02875 ============================== Iteration 2 Current scale = 1.02875 Pressure = -30188.287830 Step reduced to 0.005 New scale = 1.0237500000000002 ============================== Iteration 3 Current scale = 1.0237500000000002 Pressure = -7772.418800 New scale = 1.0187500000000003 ============================== Iteration 4 Current scale = 1.0187500000000003 Pressure = 21657.295000 Step reduced to 0.0025 New scale = 1.0212500000000002 ============================== Iteration 5 Current scale = 1.0212500000000002 Pressure = 12073.448520 New scale = 1.0237500000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/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 = 10435.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10440.633281755856 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: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = -8143.948500 Step reduced to 0.005 New scale = 1.0187500000000003 ============================== Iteration 2 Current scale = 1.0187500000000003 Pressure = 25092.504500 Step reduced to 0.0025 New scale = 1.0212500000000002 ============================== Iteration 3 Current scale = 1.0212500000000002 Pressure = 4567.939762 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 9346.642470 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = -33918.289790 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 3 Current scale = 1.0262500000000003 Pressure = -21178.807100 New scale = 1.0212500000000004 ============================== Iteration 4 Current scale = 1.0212500000000004 Pressure = 7110.229290 Step reduced to 0.0025 New scale = 1.0237500000000004 ============================== Iteration 5 Current scale = 1.0237500000000004 Pressure = 2028.708020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0237500000000004 ============================== Iteration 1 Current scale = 1.0237500000000004 Pressure = 794.348433 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: 1.0256250000000002 ============================== Iteration 1 Current scale = 1.0256250000000002 Pressure = 15693.194500 New scale = 1.0356250000000002 ============================== Iteration 2 Current scale = 1.0356250000000002 Pressure = -37310.204030 Step reduced to 0.005 New scale = 1.0306250000000003 ============================== Iteration 3 Current scale = 1.0306250000000003 Pressure = -13374.199251 New scale = 1.0256250000000005 ============================== Iteration 4 Current scale = 1.0256250000000005 Pressure = 7387.230318 Step reduced to 0.0025 New scale = 1.0281250000000004 ============================== Iteration 5 Current scale = 1.0281250000000004 Pressure = 1811.568010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0281250000000004 ============================== Iteration 1 Current scale = 1.0281250000000004 Pressure = -2537.608970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0281250000000004 ============================== Iteration 1 Current scale = 1.0281250000000004 Pressure = -4159.760642 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/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 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.58 K Uncertainty = 109.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.8007767630347 108.83419709341608 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.8007767630347 108.83419709341608 possibilities: current fit 0 2598.8007767630347 108.83419709341608 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 -10.256139 0.128590 998.979724 12.815409 -1316.330824 0.00000069 up 3.930e-09 P1 (1) 1500/1 -10.144379 0.190685 1481.374910 12.993560 -758.521204 -0.00000036 down 1.410e-07 P1 (1) 2000/1 -10.067690 0.259166 2013.383180 13.046347 21685.359100 -0.00001021 down 4.590e-08 P1 (1) 2400/1 -9.815383 0.307974 2392.561060 13.528829 4506.090892 -0.00000520 down 3.000e-06 P1 (1) 2400/2 -10.004209 0.307185 2386.433660 13.221736 18459.167055 -0.00002344 down 3.520e-08 P1 (1) 2400/3 -9.986647 0.310781 2414.364325 13.249041 15356.442485 -0.00002508 down 6.100e-08 P1 (1) 2400/4 -9.939834 0.313967 2439.119960 13.432207 -4376.373261 -0.00002509 down 6.810e-08 P1 (1) 2800/1 -9.682288 0.357723 2779.045955 13.858400 10.070377 0.00000411 up 1.810e-05 P1 (1) 2800/2 -9.664506 0.360548 2800.988070 13.833125 5291.887695 0.00000910 up 1.210e-05 P1 (1) 2800/3 -9.715581 0.357437 2776.825865 13.795713 2725.912478 -0.00000431 down 6.030e-06 P1 (1) 2800/4 -9.652780 0.353413 2745.564840 13.789081 14343.337994 0.00001356 up 1.700e-05 P1 (1) 500/1 -10.346598 0.063190 490.904218 12.662532 967.847760 0.00000003 up 3.220e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/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 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2599.09 K Uncertainty = 109.14 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ad9ad9ee-22fc-4965-95a0-c2bbcf25333b/Mo8C4/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 55 Total wall time = 9:56:56 Total seconds = 35816 Total GPU hours = 9.95 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2599.0856174042488 STD_LMP = 109.13799190492459 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.94739927 PBE_energy_eV_per_atom = -10.06162599 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.67083990 PBE_energy_eV_per_atom = -9.80090533 DH_LMP_raw_PBE = 0.27655938 eV/atom DH_LMP_PBE = 0.19402151 eV/atom DH_PBE = 0.17818279 eV/atom Cp_solid_PBE = 2.06344669e-04 eV/atom/K Cp_liquid_PBE = 2.06344669e-04 eV/atom/K Cp_avg_PBE = 2.06344669e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.26072065 eV/atom MT_PBE = 2386.91226481 K