======================================================================================================= 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: 6.5955439999999985 4.6637540000000000 -8.5678669999999997 -6.5955440000000038 9.3275079999999999 0.0000000000000000 6.5955439999999985 4.6637540000000000 8.5678629999999991 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.775 11.424 11.775 90.000 93.372 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 5.0539160306292553E-002 -5.0539172103670808E-002 5.0539183901049056E-002 3.5736582109949004E-002 7.1473180903909875E-002 3.5736598793960926E-002 -5.8357595503663991E-002 0.0000000000000000 5.8357595503663991E-002 In SUPER-cell, number of atoms: 96 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [96] 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 = 39480.902000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 19956.131800 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 4091.744930 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 26515.843800 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 13104.825510 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = -483.372002 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 21992.676760 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 9979.210230 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = -1175.805147 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 13957.532140 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 2105.853420 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8278.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8257.3097824534598 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 15388.553200 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 1277.183386 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 506.77 K Uncertainty = 3019.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3014.1480585913032 500 1 0 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -5232.574710 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 3085.607528 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 0 | 1 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.08 K Uncertainty = 2217.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.07956951500006 2218.6004556370735 500 1 0 1 625 0 1 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 4469.549730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 4701.621560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 4903.623660 Converged! Now running full trajectory... Completed! ============================== 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 4077.102064 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 1166.080240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 3596.750872 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 3 | 1 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 477.65 K Uncertainty = 124.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 477.98540674631732 124.64669291056909 500 3 1 4 625 0 4 4 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 1 MD duplicate(s) at 300.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 300, 300, 1 Adaptive temp step = 100 300 Start running job (temp, id) 300 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -8926.341520 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -2360.162217 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 1 | 0 | 1 500 | 3 | 1 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 513.84 K Uncertainty = 52.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 514.03115908890152 51.937319527125453 300 1 0 1 500 3 1 4 625 0 4 4 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 Start running job (temp, id) 300 1100 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -2606.710243 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1200 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -3876.191360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1300 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -3646.451750 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 3 | 1 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 519.72 K Uncertainty = 38.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 519.75321525852178 38.432212402958157 300 4 0 4 500 3 1 4 625 0 4 4 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 519.75321525852178 38.432212402958157 possibilities: current fit 0 519.75321525852178 38.432212402958157 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 -3.502387 0.128779 1001.495340 19.730909 -3726.573352 0.00000111 up 8.180e-05 P1 (1) 1500/1 -3.418264 0.190337 1480.218890 21.040240 -1787.548987 0.00000382 up 1.940e-04 P1 (1) 2000/1 -3.344261 0.255455 1986.632185 22.266980 -2101.092617 0.00000591 up 2.120e-04 P1 (1) 300/1 -3.629916 0.038620 300.344650 17.776874 -2363.261138 0.00000037 up 5.290e-10 300/2 -3.630336 0.039270 305.393478 17.783853 -2609.263330 0.00000028 up 2.240e-07 300/3 -3.630379 0.038889 302.433797 17.749678 -1648.610607 0.00000032 up 7.660e-08 P1 (1) 300/4 -3.629691 0.038298 297.834198 17.765758 -1851.501987 0.00000042 up 1.340e-07 P1 (1) 500/1 -3.609961 0.064529 501.828663 17.970063 1778.641353 -0.00000378 down 4.180e-07 P1 (1) 500/2 -3.592762 0.064225 499.464478 18.268839 796.412654 -0.00000101 down 5.810e-06 P1 (1) 500/3 -3.610621 0.064941 505.035691 17.985806 887.034702 -0.00000348 down 1.300e-06 P1 (1) 500/4 -3.611339 0.064011 497.800854 17.949834 1874.985251 -0.00000072 down 2.550e-07 P1 (1) 625/1 -3.562999 0.080220 623.861014 18.780087 -1625.066971 0.00000162 up 2.350e-05 P1 (1) 625/2 -3.563829 0.081175 631.282647 18.726919 -367.916402 -0.00000031 down 3.400e-05 P1 (1) 625/3 -3.562019 0.080130 623.156123 18.800833 -2147.593206 0.00000086 up 2.140e-05 P1 (1) 625/4 -3.563519 0.079738 620.108542 18.713254 288.570020 0.00000040 up 2.760e-05 P1 (1) 750/1 -3.544197 0.096749 752.402958 19.078127 -2786.131259 0.00000040 up 4.330e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 3 | 1 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 519.73 K Uncertainty = 38.16 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/6d02d4d7-c10a-47a3-875f-e9f15eb2301c/Al/Dir_lammps/cost_table.out Collected 42 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 42 Total wall time = 5:42:31 Total seconds = 20551 Total GPU hours = 5.71 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 519.7327948353382 STD_LMP = 38.156296525402865 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.61189292 PBE_energy_eV_per_atom = -3.60432371 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.57157408 PBE_energy_eV_per_atom = -3.53419498 DH_LMP_raw_PBE = 0.04031883 eV/atom DH_LMP_PBE = 0.02715565 eV/atom DH_PBE = 0.05696555 eV/atom Cp_solid_PBE = 9.29710286e-05 eV/atom/K Cp_liquid_PBE = 1.70292724e-04 eV/atom/K Cp_avg_PBE = 1.31631876e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.07012874 eV/atom MT_PBE = 1090.26552463 K