======================================================================================================= 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: 1.0100000000790033E-006 9.0213786799999998 5.8294955000000002 -7.8127441300000005 -4.5106893399999999 5.8294955000000002 7.8127431200000004 -4.5106893399999999 5.8294955000000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.741 10.741 10.741 93.334 93.334 93.334 In UNIT-cell, number of atoms: 3 3 total: 6 Inverse Matrix is: 0.0000000000000000 -6.3998004286234339E-002 6.3998004286234339E-002 7.3898534837545118E-002 -3.6949260253794046E-002 -3.6949274583751066E-002 5.7180476995536460E-002 5.7180476995536460E-002 5.7180476995536460E-002 In SUPER-cell, number of atoms: 54 54 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/Dir_lammps ['Ta', 'N'] elements: ['Ta', 'N'] counts: [54, 54] solid atom IDs: 1:108 liquid atom IDs: 109:216 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 = -17041.571800 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 22676.344960 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 2494.625834 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 = 31428.370800 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -53402.918200 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -13502.569332 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 31427.922300 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 7517.758120 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 = 83209.906500 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = 6792.234400 New scale = 1.0225 ============================== Iteration 3 Current scale = 1.0225 Pressure = -56847.305100 Step reduced to 0.005 New scale = 1.0175 ============================== Iteration 4 Current scale = 1.0175 Pressure = -35622.347440 New scale = 1.0125000000000002 ============================== Iteration 5 Current scale = 1.0125000000000002 Pressure = 24134.228810 Step reduced to 0.0025 New scale = 1.0150000000000001 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 59891.664600 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 10045.278100 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -19620.182240 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = -4023.842010 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/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 = 6628.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6620.6318078171589 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 34390.503300 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -4757.065300 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/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 = 10813.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10806.585062594553 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 11347.550625 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -38820.949300 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -1555.825630 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/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 = 10425.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10431.720087919788 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -356.735000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -3125.288890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -8689.753980 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 10498.800300 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 15273.510858 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = 894.420590 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: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -13391.394820 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 5640.072760 Step reduced to 0.0025 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = 9948.790230 New scale = 1.0400000000000003 ============================== Iteration 4 Current scale = 1.0400000000000003 Pressure = 478.194225 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 11424.407890 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = -26268.529270 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = -9493.116790 New scale = 1.0400000000000005 ============================== Iteration 4 Current scale = 1.0400000000000005 Pressure = -3422.977194 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 25902.420690 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -32684.983130 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = -15015.759579 New scale = 1.0400000000000007 ============================== Iteration 4 Current scale = 1.0400000000000007 Pressure = -3553.241835 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/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 = 2598.34 K Uncertainty = 109.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2599.2201313771279 108.84915238974789 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 2599.2201313771279 108.84915238974789 possibilities: current fit 0 2599.2201313771279 108.84915238974789 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 -11.136083 0.128354 997.610414 11.681261 5094.892130 0.00000023 up 6.190e-09 P1 (1) 1500/1 -11.007543 0.194168 1509.139200 12.009233 -32222.509050 0.00000376 up 8.360e-09 P1 (1) 2000/1 -10.762962 0.263149 2045.274435 12.429305 -1994.895430 -0.00001151 down 6.430e-07 P1 (1) 2400/1 -10.727968 0.315020 2448.438365 12.408208 6074.816598 -0.00002033 down 1.480e-07 P1 (1) 2400/2 -10.706913 0.309287 2403.877505 12.462596 11670.827335 -0.00001397 down 1.060e-06 P1 (1) 2400/3 -10.764939 0.315170 2449.598290 12.424254 -20904.374365 -0.00002830 down 7.340e-07 P1 (1) 2400/4 -10.633474 0.311259 2419.202330 12.704674 7108.275995 -0.00000734 down 1.070e-06 P1 (1) 2800/1 -10.351124 0.351958 2735.529520 13.756719 16192.663030 0.00001610 up 1.830e-05 P1 (1) 2800/2 -10.368733 0.357339 2777.354870 13.586927 23056.223680 0.00001676 up 7.290e-06 P1 (1) 2800/3 -10.322196 0.364794 2835.294035 14.158191 -1598.185180 0.00001099 up 2.610e-05 P1 (1) 2800/4 -10.346545 0.357897 2781.692695 13.923435 4473.522885 0.00001181 up 1.910e-05 P1 (1) 500/1 -11.206917 0.064950 504.813960 11.580606 1585.582178 -0.00000014 down 4.370e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/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 = 2598.69 K Uncertainty = 108.80 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/Dir_lammps/cost_table.out Collected 52 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 52 Total wall time = 19:30:26 Total seconds = 70226 Total GPU hours = 19.51 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2598.6878895439195 STD_LMP = 108.80144961507953 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.71808843 PBE_energy_eV_per_atom = -10.69132504 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.34151343 PBE_energy_eV_per_atom = -10.32636381 DH_LMP_raw_PBE = 0.37657500 eV/atom DH_LMP_PBE = 0.26571748 eV/atom DH_PBE = 0.25410371 eV/atom Cp_solid_PBE = 2.77143791e-04 eV/atom/K Cp_liquid_PBE = 2.77143791e-04 eV/atom/K Cp_avg_PBE = 2.77143791e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.36496123 eV/atom MT_PBE = 2485.10645478 K