======================================================================================================= 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 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps ['Ag', 'Sn'] elements: ['Ag', 'Sn'] counts: [60, 20] solid atom IDs: 1:80 liquid atom IDs: 81:160 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 = 24857.560000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 7977.353720 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -6759.400260 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = 146.182767 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 = 40030.038800 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 23906.201000 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 11440.062370 New scale = 1.0450000000000002 ============================== Iteration 4 Current scale = 1.0450000000000002 Pressure = 368.559262 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 21448.919900 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 10390.132777 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = 1893.420064 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 18308.511540 New scale = 1.0750000000000002 ============================== Iteration 2 Current scale = 1.0750000000000002 Pressure = 9205.859940 New scale = 1.0850000000000002 ============================== Iteration 3 Current scale = 1.0850000000000002 Pressure = 1874.016540 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/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 = 8273.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8278.8828471893794 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 = 25234.130600 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 9217.826264 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -3054.095297 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/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 = 3020.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3022.4538880118380 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -12732.947000 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -7575.829910 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -1738.673672 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/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 | 1 625 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 635.44 K Uncertainty = 2996.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 635.43862111999988 2997.9605295228343 500 1 0 1 625 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: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -2949.716555 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -2660.210979 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -1693.747798 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -3911.766304 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -4116.826757 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -3554.843613 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/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 | 1 625 | 4 | 0 | 4 750 | 1 | 3 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 752.08 K Uncertainty = 100.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 751.37137094903483 99.430613303123081 500 1 0 1 625 4 0 4 750 1 3 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 2602.216559 Converged! Now running full trajectory... Completed! ============================== 875, 875, 1 Adaptive temp step = 100 875 Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 1 | 3 | 4 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 731.92 K Uncertainty = 49.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 731.87646810037916 49.770417563606308 500 1 0 1 625 4 0 4 750 1 3 4 875 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 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 6805.304510 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = -4784.827604 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -4600.801142 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -7637.404380 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -1662.702791 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 724.53 K Uncertainty = 32.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 724.56209661958258 32.829552103081404 500 1 0 1 625 4 0 4 750 1 3 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 724.56209661958258 32.829552103081404 possibilities: current fit 0 724.56209661958258 32.829552103081404 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 -2.896330 0.128760 1002.397291 23.443917 -3653.996261 0.00000526 up 3.460e-05 1500/1 -2.807171 0.192739 1500.473935 25.178405 -2600.146571 0.00000462 up 4.970e-05 2000/1 -2.745620 0.257567 2005.156295 26.506115 -2463.480190 0.00000620 up 1.120e-04 500/1 -3.073590 0.063738 496.198874 20.419096 -611.039269 0.00000050 up 1.000e-07 625/1 -3.052446 0.080130 623.808266 20.671308 893.959952 -0.00000030 down 4.150e-08 625/2 -3.054165 0.079449 618.508828 20.684082 -193.034656 0.00000023 up 2.170e-08 625/3 -3.051986 0.078969 614.774368 20.682078 613.348491 -0.00000002 down 4.650e-08 625/4 -3.053099 0.080883 629.674448 20.585594 3151.604375 -0.00000282 down 7.020e-08 750/1 -2.986109 0.097013 755.247476 21.740319 -244.770394 0.00000066 up 5.370e-06 750/2 -2.988095 0.097147 756.289488 21.829323 -2757.664415 0.00000076 up 4.620e-06 750/3 -2.995387 0.097739 760.893574 21.692380 -3192.510979 -0.00000222 down 6.610e-07 750/4 -2.966823 0.095033 739.827781 22.116594 -180.244623 0.00000272 up 1.070e-05 875/1 -2.923252 0.112017 872.051879 22.982475 -3343.978102 0.00000560 up 2.070e-05 875/2 -2.926557 0.111767 870.102193 22.898722 -1971.819045 0.00000464 up 3.250e-05 875/3 -2.926878 0.112404 875.065953 22.809564 -869.755365 0.00000413 up 3.220e-05 875/4 -2.917531 0.110785 862.460955 23.050355 -3549.311557 0.00000506 up 2.820e-05 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 724.54 K Uncertainty = 32.72 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/33d9496a-6cfa-47e5-8248-4dfa7c9bce85/Ag6Sn2/Dir_lammps/cost_table.out Collected 48 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 48 Total wall time = 21:25:57 Total seconds = 77157 Total GPU hours = 21.43 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 724.5444155940593 STD_LMP = 32.7199010679292 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.04303239 PBE_energy_eV_per_atom = -2.87949250 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -2.98480979 PBE_energy_eV_per_atom = -2.81865648 DH_LMP_raw_PBE = 0.05822260 eV/atom DH_LMP_PBE = 0.03714434 eV/atom DH_PBE = 0.03975776 eV/atom Cp_solid_PBE = 2.46627000e-04 eV/atom/K Cp_liquid_PBE = 1.74938082e-04 eV/atom/K Cp_avg_PBE = 2.10782541e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.06083602 eV/atom MT_PBE = 775.52227362 K