======================================================================================================= 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 -10.569342870000000 0.0000000000000000 10.569345869999999 0.0000000000000000 10.568803800000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.569 10.569 10.569 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 3 total: 4 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.4618087242758733E-002 0.0000000000000000 9.4613234565291054E-002 -0.0000000000000000 -9.4613261420291125E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 27 81 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/805a40cd-98fc-41e9-b502-d709bc84bb0b/AlNi3/Dir_lammps ['Al', 'Ni'] elements: ['Al', 'Ni'] counts: [27, 81] solid atom IDs: 1:108 liquid atom IDs: 109:216 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 = 16076.572760 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -26548.978600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -6224.871500 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 16076.569640 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 4631.192461 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 44226.593100 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = 105.194940 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 56134.983100 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 13177.566713 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = -18491.000460 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 4 Current scale = 1.0275000000000003 Pressure = -1850.631473 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 37183.061370 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = 8786.718726 New scale = 1.0475000000000003 ============================== Iteration 3 Current scale = 1.0475000000000003 Pressure = -23908.480110 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 4 Current scale = 1.0425000000000004 Pressure = -10271.394016 New scale = 1.0375000000000005 ============================== Iteration 5 Current scale = 1.0375000000000005 Pressure = 6738.067740 Step reduced to 0.0025 New scale = 1.0400000000000005 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/805a40cd-98fc-41e9-b502-d709bc84bb0b/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/805a40cd-98fc-41e9-b502-d709bc84bb0b/AlNi3/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7261.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7246.9773703363880 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -8183.867220 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = 3990.611340 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/805a40cd-98fc-41e9-b502-d709bc84bb0b/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/805a40cd-98fc-41e9-b502-d709bc84bb0b/AlNi3/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7287.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7287.6728037149396 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 19517.154297 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -18104.047572 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 2854.077987 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/805a40cd-98fc-41e9-b502-d709bc84bb0b/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/805a40cd-98fc-41e9-b502-d709bc84bb0b/AlNi3/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1655.45 K Uncertainty = 7011.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1655.4482070000001 7035.8451815044318 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 8241.765973 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -26384.760600 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -16683.599200 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = 5230.660600 Step reduced to 0.0025 New scale = 1.0350000000000006 ============================== Iteration 5 Current scale = 1.0350000000000006 Pressure = -187.183590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -8488.683990 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 2 Current scale = 1.0300000000000007 Pressure = 8749.769800 Step reduced to 0.0025 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = 6030.814876 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 Pressure = -6161.096560 Step reduced to 0.00125 New scale = 1.0337500000000006 ============================== Iteration 5 Current scale = 1.0337500000000006 Pressure = -343.069952 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = -1993.710433 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 5312.157066 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -22358.627200 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = -9270.959271 New scale = 1.0350000000000008 ============================== Iteration 4 Current scale = 1.0350000000000008 Pressure = 3849.558531 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 828.288020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = -452.168294 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/805a40cd-98fc-41e9-b502-d709bc84bb0b/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/805a40cd-98fc-41e9-b502-d709bc84bb0b/AlNi3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1687.18 K Uncertainty = 33.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1687.3229092252743 33.325183131177305 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 0 4 4 2000 0 1 1 current fit 1 1687.3229092252743 33.325183131177305 possibilities: current fit 0 1687.3229092252743 33.325183131177305 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 -5.558502 0.126461 982.895159 11.772044 -1930.973710 0.00000096 up 1.590e-08 Pm (6) 1500/1 -5.457751 0.192856 1498.942160 11.929585 17490.777050 -0.00000361 down 3.550e-08 P1 (1) 1625/1 -5.439782 0.208046 1617.000085 11.964134 22212.729950 -0.00000623 down 7.710e-09 P1 (1) 1625/2 -5.446008 0.213437 1658.902560 11.981481 18776.182845 -0.00001275 down 1.410e-08 P1 (1) 1625/3 -5.426222 0.206782 1607.174150 12.048559 15037.322365 -0.00001255 down 7.330e-08 P1 (1) 1625/4 -5.438979 0.211164 1641.234550 11.986784 19187.176500 -0.00000911 down 2.500e-08 P1 (1) 1750/1 -5.288684 0.223196 1734.751020 12.679669 -353.833188 0.00000023 up 1.500e-05 P1 (1) 1750/2 -5.225468 0.222258 1727.460480 12.853046 4226.126044 0.00000930 up 2.370e-05 P1 (1) 1750/3 -5.274587 0.226909 1763.613050 12.770227 -6535.204435 -0.00000046 down 2.150e-05 P1 (1) 1750/4 -5.261582 0.224167 1742.293890 12.812525 -4677.700431 0.00000390 up 5.970e-06 P1 (1) 2000/1 -5.165998 0.259030 2013.266755 13.243630 -10284.543675 0.00000335 up 3.750e-05 P1 (1) 500/1 -5.635085 0.063760 495.561501 11.511983 -1448.739319 -0.00000003 down 8.870e-10 Pm-3m (221) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/805a40cd-98fc-41e9-b502-d709bc84bb0b/AlNi3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/805a40cd-98fc-41e9-b502-d709bc84bb0b/AlNi3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1687.06 K Uncertainty = 33.29 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/805a40cd-98fc-41e9-b502-d709bc84bb0b/AlNi3/Dir_lammps/cost_table.out Collected 50 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 50 Total wall time = 2:26:35 Total seconds = 8795 Total GPU hours = 2.44 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1687.057145410482 STD_LMP = 33.28604860127258 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.43783750 PBE_energy_eV_per_atom = -5.23450432 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.26078646 PBE_energy_eV_per_atom = -5.06420060 DH_LMP_raw_PBE = 0.17705104 eV/atom DH_LMP_PBE = 0.14823356 eV/atom DH_PBE = 0.14148624 eV/atom Cp_solid_PBE = 1.75828371e-04 eV/atom/K Cp_liquid_PBE = 2.85251389e-04 eV/atom/K Cp_avg_PBE = 2.30539880e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.17030372 eV/atom MT_PBE = 1610.26540308 K