======================================================================================================= 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 12.112850600000000 4.7745809899999996 10.430885540000000 0.0000000000000000 -9.5491619799999992 5.2154427700000001 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.113 11.472 10.881 85.953 90.000 90.000 In UNIT-cell, number of atoms: 6 2 total: 8 Inverse Matrix is: 0.0000000000000000 4.1888492502040485E-002 -8.3776985004080970E-002 -0.0000000000000000 7.6695309993786015E-002 3.8347654996893007E-002 8.2556949889235828E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 20 total: 80 POSCAR_STRCT atoms = 80 Accepted radius = 11 with 80 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps ['Ag', 'Sn'] elements: ['Ag', 'Sn'] counts: [60, 20] 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 = 23668.963400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 4816.346760 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 = 33361.089300 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 17325.000650 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 4656.496220 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 30331.559220 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 18443.160550 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 8805.274730 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = -122.022320 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 = 17614.969710 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 8503.216380 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 1968.589300 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/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 = 8273.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8266.9735669988731 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 16473.616100 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 425.254407 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/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 = 8235.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8256.6873837951189 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 7144.995080 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -6393.254820 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -15.035022 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 896.41 K Uncertainty = 7540.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 896.40593000000001 7556.1097951863276 500 1 0 1 750 1 0 1 875 1 0 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 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -777.429650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 2279.833830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 2681.253256 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 4596.889050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3346.473362 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 4608.902850 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 936.93 K Uncertainty = 34.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 937.01182137529304 34.067284383955567 500 1 0 1 750 1 0 1 875 4 0 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 937.01182137529304 34.067284383955567 possibilities: current fit 0 937.01182137529304 34.067284383955567 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 -2.915939 0.126959 988.372285 22.841010 3095.988011 0.00001029 up 1.770e-05 P1 (1) 1000/2 -2.897695 0.126003 980.933551 23.518580 -6330.812916 0.00001038 up 3.720e-05 P1 (1) 1000/3 -2.914850 0.127841 995.239982 23.073221 -2574.550844 0.00001022 up 3.130e-05 P1 (1) 1000/4 -2.915113 0.127361 991.506344 23.005948 327.989635 0.00001056 up 2.130e-05 P1 (1) 1500/1 -2.801222 0.194018 1510.431165 25.378464 -3948.763825 0.00000789 up 6.830e-05 P1 (1) 2000/1 -2.736567 0.257184 2002.176505 26.787496 -1130.221553 0.00000602 up 1.500e-04 P1 (1) 500/1 -3.080721 0.062839 489.199351 20.338660 1964.339089 -0.00000055 down 3.810e-08 P1 (1) 750/1 -3.038557 0.097206 756.744889 20.995904 -798.597257 -0.00000002 down 2.070e-07 P1 (1) 875/1 -3.013030 0.112938 879.223199 21.370005 -1433.502735 0.00000052 up 2.900e-07 P1 (1) 875/2 -3.001530 0.111784 870.235746 21.568291 -1887.599701 0.00000170 up 5.030e-07 P1 (1) 875/3 -3.009199 0.111623 868.982814 21.387180 -276.553483 0.00000075 up 1.030e-08 P1 (1) 875/4 -3.012375 0.113576 884.190656 21.386646 -1330.641762 0.00000027 up 3.600e-07 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 936.99 K Uncertainty = 34.16 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ed288dec-9304-45e4-b039-32325a6d2959/Ag6Sn2/Dir_lammps/cost_table.out Collected 35 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 35 Total wall time = 6:36:29 Total seconds = 23789 Total GPU hours = 6.61 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 936.9941415026145 STD_LMP = 34.15842148131554 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.00887619 PBE_energy_eV_per_atom = -2.84439025 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -2.90583144 PBE_energy_eV_per_atom = -2.73991037 DH_LMP_raw_PBE = 0.10304475 eV/atom DH_LMP_PBE = 0.08152788 eV/atom DH_PBE = 0.08296301 eV/atom Cp_solid_PBE = 1.82754607e-04 eV/atom/K Cp_liquid_PBE = 1.61515312e-04 eV/atom/K Cp_avg_PBE = 1.72134960e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.10447988 eV/atom MT_PBE = 953.48800225 K