======================================================================================================= 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: -8.3362696100000004 -8.4821629000000005 0.14175593000000042 8.3362715900000008 -8.4821629000000005 -0.14175195000000063 -2.9014680000000001E-002 0.0000000000000000 9.7389452799999994 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.894 11.894 9.739 90.803 89.198 89.014 In UNIT-cell, number of atoms: 4 2 total: 6 Inverse Matrix is: -5.9981897842560465E-002 5.9981897842560465E-002 1.7461172854768268E-003 -5.8947236174595651E-002 -5.8947222089109706E-002 2.4294894186091947E-008 -1.7870062123345070E-004 1.7870062123345070E-004 0.10268572563889389 In SUPER-cell, number of atoms: 64 32 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps ['Al', 'Cu'] elements: ['Al', 'Cu'] counts: [64, 32] 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 = 20402.799300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -4294.060320 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 24990.615700 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 2018.126611 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 38829.300000 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 18055.480860 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 2335.507030 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 23988.273930 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 9378.915740 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = -4859.424154 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7580.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7606.6794523995859 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 24147.187000 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 2843.030798 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7616.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7629.9802736192805 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 12187.394980 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -7091.201470 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 2290.083921 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1014.72 K Uncertainty = 3495.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1014.7184720000000 3501.8662858192970 500 1 0 1 1000 1 0 1 1125 0 1 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3396.780980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3943.843926 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 6398.768092 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -12779.722410 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -4277.388491 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 7251.278840 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -9651.692990 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -2052.553122 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -3501.929482 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -4028.462438 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1061.71 K Uncertainty = 33.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1061.9479771194306 33.858137151885536 500 1 0 1 1000 4 0 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 1061.9479771194306 33.858137151885536 possibilities: current fit 0 1061.9479771194306 33.858137151885536 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 -3.868508 0.129173 1004.560823 15.883896 432.111911 -0.00000002 down 1.100e-07 P1 (1) 1000/2 -3.865890 0.130008 1011.053481 15.912575 -692.288413 -0.00000131 down 4.270e-08 P1 (1) 1000/3 -3.864740 0.129381 1006.176333 15.915330 -15.662022 -0.00000066 down 1.160e-06 P1 (1) 1000/4 -3.862351 0.128581 999.955094 15.894180 1141.483874 -0.00000145 down 7.100e-07 P1 (1) 1125/1 -3.774967 0.144214 1121.529855 16.555618 -4002.008404 0.00000528 up 1.890e-05 P1 (1) 1125/2 -3.775897 0.144985 1127.527596 16.455026 844.317623 0.00000428 up 1.170e-05 P1 (1) 1125/3 -3.793023 0.143863 1118.796035 16.330818 1242.225944 0.00000196 up 1.010e-05 P1 (1) 1125/4 -3.738750 0.142050 1104.697580 16.679346 1774.647512 0.00000897 up 1.640e-05 P1 (1) 1250/1 -3.696014 0.159748 1242.331850 17.086153 639.029998 0.00001165 up 5.460e-05 P1 (1) 1500/1 -3.634436 0.191605 1490.084055 17.850279 -6670.668422 0.00000648 up 1.110e-04 P1 (1) 2000/1 -3.559123 0.255370 1985.969625 18.602112 -3650.829527 0.00000503 up 1.750e-04 P1 (1) 500/1 -3.956203 0.063904 496.973644 15.313464 -1644.904852 0.00000019 up 1.070e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1061.98 K Uncertainty = 33.85 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/f402ca92-5e5e-4952-b783-768b6cad83dd/Al4Cu2/Dir_lammps/cost_table.out Collected 37 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 37 Total wall time = 11:26:11 Total seconds = 41171 Total GPU hours = 11.44 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1061.9806725214798 STD_LMP = 33.846182969346785 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.86352932 PBE_energy_eV_per_atom = -3.74077587 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.77045012 PBE_energy_eV_per_atom = -3.64665594 DH_LMP_raw_PBE = 0.09307921 eV/atom DH_LMP_PBE = 0.06758329 eV/atom DH_PBE = 0.06862401 eV/atom Cp_solid_PBE = 1.86373021e-04 eV/atom/K Cp_liquid_PBE = 2.21561659e-04 eV/atom/K Cp_avg_PBE = 2.03967340e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.09411992 eV/atom MT_PBE = 1078.33417012 K