======================================================================================================= 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: 6.5955440000000003 4.6637540000000000 -8.5678669999999997 -6.5955440000000003 9.3275079999999999 0.0000000000000000 6.5955440000000003 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: 5.0539160306292547E-002 -5.0539172103670801E-002 5.0539183901049049E-002 3.5736582109948976E-002 7.1473180903909875E-002 3.5736598793960905E-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/b7a765c6-ca26-4bba-8cfd-f312b041013d/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 = 25309.897000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 6728.766890 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -10555.923550 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -1293.415734 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 27048.412500 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 14450.492440 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -470.088941 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 24570.425990 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 12771.314200 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = 2297.810270 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 22910.052480 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = 8983.595770 New scale = 1.0750000000000002 ============================== Iteration 3 Current scale = 1.0750000000000002 Pressure = 942.001670 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/b7a765c6-ca26-4bba-8cfd-f312b041013d/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b7a765c6-ca26-4bba-8cfd-f312b041013d/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 = 8290.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8279.5982796419321 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 13457.502240 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -2450.590540 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b7a765c6-ca26-4bba-8cfd-f312b041013d/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b7a765c6-ca26-4bba-8cfd-f312b041013d/Al/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 | 1 750 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 759.09 K Uncertainty = 8259.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8257.5588295324178 500 1 0 1 750 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 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 9101.661407 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -5860.799030 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 1450.445739 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b7a765c6-ca26-4bba-8cfd-f312b041013d/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b7a765c6-ca26-4bba-8cfd-f312b041013d/Al/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 | 1 750 | 1 | 0 | 1 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 758.85 K Uncertainty = 3302.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 758.84672341199996 3302.9489643679426 500 1 0 1 750 1 0 1 875 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 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -2026.712559 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -1100.793796 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 534.802392 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 2004.571457 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -1986.847065 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 1500.947776 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b7a765c6-ca26-4bba-8cfd-f312b041013d/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b7a765c6-ca26-4bba-8cfd-f312b041013d/Al/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 | 1 750 | 4 | 0 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 811.81 K Uncertainty = 34.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 812.08107931600227 34.064281551731597 500 1 0 1 750 4 0 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 812.08107931600227 34.064281551731597 possibilities: current fit 0 812.08107931600227 34.064281551731597 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 -3.469220 0.129272 1005.329624 19.603041 -5884.262705 0.00000252 up 6.180e-05 P1 (1) 1500/1 -3.376918 0.192487 1496.943375 20.915076 -4168.685189 0.00000543 up 1.690e-04 P1 (1) 2000/1 -3.302922 0.256653 1995.945715 21.960970 94.620167 0.00000607 up 2.670e-04 P1 (1) 500/1 -3.664867 0.063509 493.902110 17.180771 -4849.138003 0.00000066 up 1.320e-07 P1 (1) 750/1 -3.634299 0.097028 754.573052 17.202552 6725.686166 -0.00000220 down 6.770e-08 P1 (1) 750/2 -3.631701 0.094767 736.988617 17.241730 5894.040322 -0.00000098 down 2.420e-08 P1 (1) 750/3 -3.636106 0.097429 757.690974 17.087123 11131.749920 -0.00000414 down 1.870e-08 P1 (1) 750/4 -3.634613 0.096239 748.432354 17.152149 8711.675280 -0.00000275 down 1.470e-07 P1 (1) 875/1 -3.511350 0.112177 872.383605 18.794364 1604.558570 0.00000366 up 3.590e-05 P1 (1) 875/2 -3.531280 0.112366 873.855812 18.515605 1539.634040 0.00000191 up 1.210e-05 P1 (1) 875/3 -3.550134 0.114146 887.692759 18.352275 -2320.848081 -0.00000264 down 5.980e-06 P1 (1) 875/4 -3.497810 0.113724 884.411412 19.154468 -3558.707813 0.00000393 up 5.920e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/b7a765c6-ca26-4bba-8cfd-f312b041013d/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b7a765c6-ca26-4bba-8cfd-f312b041013d/Al/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 | 1 750 | 4 | 0 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 811.63 K Uncertainty = 34.03 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/b7a765c6-ca26-4bba-8cfd-f312b041013d/Al/Dir_lammps/cost_table.out Collected 36 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 36 Total wall time = 1:19:27 Total seconds = 4767 Total GPU hours = 1.32 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 811.6263454787638 STD_LMP = 34.03296792783358 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.63231986 PBE_energy_eV_per_atom = -3.63828132 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.52242732 PBE_energy_eV_per_atom = -3.52286464 DH_LMP_raw_PBE = 0.10989254 eV/atom DH_LMP_PBE = 0.09020472 eV/atom DH_PBE = 0.09572885 eV/atom Cp_solid_PBE = 1.23234740e-04 eV/atom/K Cp_liquid_PBE = 1.91770397e-04 eV/atom/K Cp_avg_PBE = 1.57502568e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.11541667 eV/atom MT_PBE = 861.33033019 K