==================================================================================================== 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) ==================================================================================================== *** Generate a supercell from the current unitcell *** The supercell is: 9.5491619800000009 -10.430885540000000 6.0564252999999999 9.5491619800000009 10.430885540000000 0.0000000000000000 -4.7745809900000005 5.2154427700000001 12.112850600000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 15.384 14.142 14.026 87.455 97.091 94.645 In UNIT-cell, number of atoms: 6 2 total: 8 Inverse Matrix is: 4.1888492502040478E-002 5.2360615627550594E-002 -2.0944246251020239E-002 -3.8347654996893007E-002 4.7934568746116256E-002 1.9173827498446504E-002 3.3022779955694324E-002 0.0000000000000000 6.6045559911388649E-002 In SUPER-cell, number of atoms: 120 40 total: 160 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/Dir_lammps ['Ag', 'Sn'] elements: ['Ag', 'Sn'] counts: [120, 40] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 23808.721600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 6380.310740 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -8139.659490 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -1175.006108 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 27579.986400 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 12951.102536 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 1335.569810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 28425.297030 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 17443.010360 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = 6735.393193 New scale = 1.0650000000000002 ============================== Iteration 4 Current scale = 1.0650000000000002 Pressure = -869.371660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 12823.915590 New scale = 1.0750000000000002 ============================== Iteration 2 Current scale = 1.0750000000000002 Pressure = 4633.852268 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/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 = 8272.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8279.9539889861699 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 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 15157.042180 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 1164.257490 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/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 = 8229.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8250.7410656610391 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 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 8270.925260 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -3741.163090 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/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 = 3299.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 758.84672341199996 3299.7558209792201 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 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 1529.393689 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 = 1106.516978 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 = 1868.983645 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -4612.456317 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -3426.977992 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -1834.074424 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/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 = 811.77 K Uncertainty = 34.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 811.75295697936951 34.035301836326894 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 1 811.75295697936951 34.035301836326894 possibilities: current fit 0 811.75295697936951 34.035301836326894 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 -2.892084 0.128826 999.768791 23.711954 -7137.684845 0.00000725 up 4.780e-05 P1 (1) 1500/1 -2.811989 0.192311 1492.449220 25.111750 -2523.991990 0.00000556 up 1.070e-04 P1 (1) 2000/1 -2.738105 0.254761 1977.095200 26.541464 808.821787 0.00000869 up 1.470e-04 P1 (1) 500/1 -3.073590 0.064240 498.542680 20.442753 -1258.543017 0.00000029 up 2.670e-07 P1 (1) 750/1 -3.021117 0.096897 751.974418 21.259198 -2861.908317 -0.00000213 down 7.150e-07 P1 (1) 750/2 -3.027440 0.097842 759.315091 21.087751 -320.862402 -0.00000257 down 4.880e-07 P1 (1) 750/3 -3.028566 0.096451 748.515565 21.006887 1419.125066 -0.00000040 down 2.290e-07 P1 (1) 750/4 -3.020152 0.097081 753.407866 21.201702 -447.241470 -0.00000062 down 6.010e-07 P1 (1) 875/1 -2.943368 0.110764 859.593599 22.375352 3147.634500 0.00000726 up 5.530e-06 P1 (1) 875/2 -2.928030 0.109902 852.900487 22.837736 -1718.258160 0.00000773 up 3.020e-05 P1 (1) 875/3 -2.936360 0.112293 871.460291 22.653678 -443.710673 0.00000689 up 2.280e-05 P1 (1) 875/4 -2.927801 0.112568 873.591304 22.874373 -2585.178099 0.00000684 up 1.670e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/Ag6Sn2/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 = 811.76 K Uncertainty = 34.02 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/7928aef5-160b-4051-958b-0226f25f068a/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 = 11:18:51 Total seconds = 40731 Total GPU hours = 11.31 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 811.7641075144544 STD_LMP = 34.016654537817196 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.02872887 PBE_energy_eV_per_atom = -2.87244668 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -2.92852893 PBE_energy_eV_per_atom = -2.76488611 DH_LMP_raw_PBE = 0.10019995 eV/atom DH_LMP_PBE = 0.07728437 eV/atom DH_PBE = 0.08464499 eV/atom Cp_solid_PBE = 1.87356750e-04 eV/atom/K Cp_liquid_PBE = 1.79292471e-04 eV/atom/K Cp_avg_PBE = 1.83324610e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.10756057 eV/atom MT_PBE = 889.07715748 K