======================================================================================================= 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 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 16 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps ['C', 'N', 'Er'] elements: ['C', 'N', 'Er'] counts: [16, 16, 32] solid atom IDs: 1:64 liquid atom IDs: 65:128 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 = 45840.571700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 7836.098490 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -25765.755800 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -10051.498450 New scale = 1.0100000000000002 ============================== Iteration 5 Current scale = 1.0100000000000002 Pressure = 7848.247160 Step reduced to 0.0025 New scale = 1.0125000000000002 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 29193.652000 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 1875.482687 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 28063.514500 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = 5620.597847 New scale = 1.0425000000000002 ============================== Iteration 3 Current scale = 1.0425000000000002 Pressure = -16632.618330 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = -17460.716050 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = -7797.028822 New scale = 1.0275000000000005 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 60008.789300 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 24836.689400 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = 13740.547900 New scale = 1.0575000000000006 ============================== Iteration 4 Current scale = 1.0575000000000006 Pressure = -10059.706480 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 5 Current scale = 1.0525000000000007 Pressure = -13.568700 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/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 = 6634.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6622.3188984871877 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: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 21211.715300 New scale = 1.0625000000000007 ============================== Iteration 2 Current scale = 1.0625000000000007 Pressure = 13015.894710 New scale = 1.0725000000000007 ============================== Iteration 3 Current scale = 1.0725000000000007 Pressure = -959.193690 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/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 = 9726.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9749.6270097987999 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: 1.0725000000000007 ============================== Iteration 1 Current scale = 1.0725000000000007 Pressure = 12837.767320 New scale = 1.0825000000000007 ============================== Iteration 2 Current scale = 1.0825000000000007 Pressure = 14429.223100 New scale = 1.0925000000000007 ============================== Iteration 3 Current scale = 1.0925000000000007 Pressure = -1944.210890 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/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 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14295.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14283.821699575945 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0725000000000007 ============================== Iteration 1 Current scale = 1.0725000000000007 Pressure = 11670.907979 New scale = 1.0825000000000007 ============================== Iteration 2 Current scale = 1.0825000000000007 Pressure = 695.459210 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14361.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14420.555809748532 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0725000000000007 ============================== Iteration 1 Current scale = 1.0725000000000007 Pressure = 7534.947480 New scale = 1.0825000000000007 ============================== Iteration 2 Current scale = 1.0825000000000007 Pressure = -10942.279588 Step reduced to 0.005 New scale = 1.0775000000000008 ============================== Iteration 3 Current scale = 1.0775000000000008 Pressure = -4629.975024 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0775000000000008 ============================== Iteration 1 Current scale = 1.0775000000000008 Pressure = -5979.782260 Step reduced to 0.005 New scale = 1.072500000000001 ============================== Iteration 2 Current scale = 1.072500000000001 Pressure = 6363.738200 Step reduced to 0.0025 New scale = 1.0750000000000008 ============================== Iteration 3 Current scale = 1.0750000000000008 Pressure = 4219.889630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0750000000000008 ============================== Iteration 1 Current scale = 1.0750000000000008 Pressure = -2515.306380 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0825000000000007 ============================== Iteration 1 Current scale = 1.0825000000000007 Pressure = 7047.828950 New scale = 1.0925000000000007 ============================== Iteration 2 Current scale = 1.0925000000000007 Pressure = -2258.336360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0925000000000007 ============================== Iteration 1 Current scale = 1.0925000000000007 Pressure = 449.328279 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0925000000000007 ============================== Iteration 1 Current scale = 1.0925000000000007 Pressure = -1697.040561 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.64 K Uncertainty = 106.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.8563428517687 106.99778478764524 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.8563428517687 106.99778478764524 possibilities: current fit 0 2997.8563428517687 106.99778478764524 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 -7.449561 0.128230 999.843689 15.861757 4499.323717 -0.00000033 down 2.200e-09 P1 (1) 1500/1 -7.406157 0.192488 1500.879955 16.263023 -2992.026201 -0.00000202 down 2.660e-08 P1 (1) 2000/1 -7.266685 0.258413 2014.912045 17.151695 -3843.150410 -0.00000610 down 8.260e-08 P1 (1) 2800/1 -7.160579 0.364356 2840.973310 18.004038 -7965.360167 -0.00001175 down 6.780e-07 P1 (1) 2800/2 -7.120654 0.358031 2791.661910 18.027634 -3718.829310 -0.00000570 down 2.180e-07 P1 (1) 2800/3 -7.064105 0.362263 2824.658470 18.769665 -18806.784560 -0.00001131 down 4.870e-07 P1 (1) 2800/4 -7.080938 0.347582 2710.185680 18.252024 -2968.040527 -0.00000489 down 1.320e-06 P1 (1) 3200/1 -6.939158 0.414634 3233.008410 19.269294 -3281.384090 0.00000463 up 6.150e-06 P1 (1) 3200/2 -6.794920 0.408719 3186.885565 19.805064 13797.297346 0.00000795 up 4.460e-05 P1 (1) 3200/3 -6.797274 0.405845 3164.473685 20.128836 13057.805384 0.00000535 up 3.400e-05 P1 (1) 3200/4 -6.781522 0.412637 3217.435085 19.888604 9179.417772 0.00001916 up 6.010e-05 P1 (1) 3600/1 -6.689744 0.454212 3541.604285 20.488590 7939.034849 0.00000616 up 7.300e-05 P1 (1) 500/1 -7.514081 0.064769 505.021424 15.389591 138.584749 -0.00000010 down 2.000e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2996.91 K Uncertainty = 106.60 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 49 Total wall time = 4:09:05 Total seconds = 14945 Total GPU hours = 4.15 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2996.910245918357 STD_LMP = 106.5984359227316 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.10539461 PBE_energy_eV_per_atom = -8.55983683 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.82736986 PBE_energy_eV_per_atom = -8.49993571 DH_LMP_raw_PBE = 0.27802475 eV/atom DH_LMP_PBE = 0.18838460 eV/atom DH_PBE = -0.02973902 eV/atom Cp_solid_PBE = 1.79195978e-04 eV/atom/K Cp_liquid_PBE = 2.69004736e-04 eV/atom/K Cp_avg_PBE = 2.24100357e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.05990112 eV/atom MT_PBE = -473.10220794 K