======================================================================================================= 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 7.7591038000000001 -8.5717752399999991 0.0000000000000000 7.7591038000000001 8.5717752399999991 11.638655700000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.562 11.562 11.639 90.000 90.000 95.698 In UNIT-cell, number of atoms: 1 1 3 total: 5 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.5920575861695089E-002 6.4440431896271314E-002 6.4440431896271314E-002 -0.0000000000000000 -5.8330974156527236E-002 5.8330974156527236E-002 0.0000000000000000 In SUPER-cell, number of atoms: 24 24 72 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/dcb26c0c-d985-4d2a-abd2-3d14d6b1f536/TiPbO3/Dir_lammps ['Ti', 'Pb', 'O'] elements: ['Ti', 'Pb', 'O'] counts: [24, 24, 72] 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 = 20068.399500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -7070.165730 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 5742.528089 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -1211.318478 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 11376.066152 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -13530.024390 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = -956.767996 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 = 15491.417180 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -5890.489790 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = 11660.215910 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = 4063.551040 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 23591.938320 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 12223.241430 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -1173.943120 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/dcb26c0c-d985-4d2a-abd2-3d14d6b1f536/TiPbO3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dcb26c0c-d985-4d2a-abd2-3d14d6b1f536/TiPbO3/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 = 7253.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7259.3659707401857 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: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -10131.687180 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -10716.866900 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -6634.229706 New scale = 1.0250000000000006 ============================== Iteration 4 Current scale = 1.0250000000000006 Pressure = 2138.869095 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/dcb26c0c-d985-4d2a-abd2-3d14d6b1f536/TiPbO3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dcb26c0c-d985-4d2a-abd2-3d14d6b1f536/TiPbO3/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6973.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6968.6842612286891 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -14881.032255 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -5386.302290 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = 3230.924810 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/dcb26c0c-d985-4d2a-abd2-3d14d6b1f536/TiPbO3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dcb26c0c-d985-4d2a-abd2-3d14d6b1f536/TiPbO3/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1919.14 K Uncertainty = 6690.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6705.3699193922484 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 2036.100210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 3040.174020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 10874.293300 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -7756.364639 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = 2771.537180 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 9961.849680 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = -7739.618912 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = 4402.984150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 729.153910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -2830.119877 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/dcb26c0c-d985-4d2a-abd2-3d14d6b1f536/TiPbO3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dcb26c0c-d985-4d2a-abd2-3d14d6b1f536/TiPbO3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1937.48 K Uncertainty = 33.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1937.5061831865823 33.514402296642494 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 0 4 4 current fit 1 1937.5061831865823 33.514402296642494 possibilities: current fit 0 1937.5061831865823 33.514402296642494 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 -7.460581 0.128485 998.164009 13.984008 -2082.987454 0.00000032 up 1.270e-08 1500/1 -7.378800 0.191431 1487.171230 14.408381 -352.571326 0.00000112 up 1.420e-07 1750/1 -7.312315 0.226225 1757.478475 15.008970 -4939.666733 0.00000337 up 2.900e-07 1875/1 -7.292670 0.237977 1848.773400 15.037071 2344.969550 0.00000501 up 8.320e-08 1875/2 -7.282811 0.242317 1882.486935 15.328660 6732.055192 0.00000130 up 2.220e-07 1875/3 -7.283621 0.235471 1829.302805 15.348173 12578.142945 0.00000286 up 1.340e-06 1875/4 -7.292954 0.242193 1881.527010 15.174825 5898.945139 0.00000195 up 8.440e-09 2000/1 -7.220634 0.256539 1992.979635 16.752780 36418.535550 0.00000765 up 1.850e-05 2000/2 -7.221208 0.258501 2008.216140 17.309570 25023.733360 0.00000320 up 2.180e-05 2000/3 -7.222075 0.256388 1991.800700 17.067613 29470.005950 0.00000441 up 1.440e-05 2000/4 -7.231714 0.254923 1980.418570 16.505841 28121.186200 0.00000526 up 5.920e-06 500/1 -7.534028 0.064910 504.269319 13.651561 125.788893 -0.00000007 down 5.090e-08 ======================================================================================================================================================