======================================================================================================= 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 -15.098084320000000 -7.6915508099999963 7.9932970800000005 0.0000000000000000 7.6915538400000028 7.9932970800000005 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 15.098 11.093 11.093 87.796 90.000 90.000 In UNIT-cell, number of atoms: 6 6 total: 12 Inverse Matrix is: 0.0000000000000000 -6.5006383480593427E-002 6.5006383480593427E-002 0.0000000000000000 6.2552422796310111E-002 6.2552398154495814E-002 -6.6233568365711704E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 90 90 total: 180 POSCAR_STRCT atoms = 180 Accepted radius = 11 with 180 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/Dir_lammps ['Si', 'C'] elements: ['Si', 'C'] counts: [90, 90] 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 = 8512.638200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -45691.973900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -19259.505100 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 8512.637720 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -5654.854090 Step reduced to 0.00125 New scale = 1.0012500000000002 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0012500000000002 ============================== Iteration 1 Current scale = 1.0012500000000002 Pressure = 21909.286200 New scale = 1.0112500000000002 ============================== Iteration 2 Current scale = 1.0112500000000002 Pressure = -33031.391700 Step reduced to 0.005 New scale = 1.0062500000000003 ============================== Iteration 3 Current scale = 1.0062500000000003 Pressure = -7718.288800 New scale = 1.0012500000000004 ============================== Iteration 4 Current scale = 1.0012500000000004 Pressure = 21909.291200 Step reduced to 0.0025 New scale = 1.0037500000000004 ============================== Iteration 5 Current scale = 1.0037500000000004 Pressure = 6665.687030 New scale = 1.0062500000000003 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0062500000000003 ============================== Iteration 1 Current scale = 1.0062500000000003 Pressure = 16899.919510 New scale = 1.0162500000000003 ============================== Iteration 2 Current scale = 1.0162500000000003 Pressure = -40036.532100 Step reduced to 0.005 New scale = 1.0112500000000004 ============================== Iteration 3 Current scale = 1.0112500000000004 Pressure = -12615.580690 New scale = 1.0062500000000005 ============================== Iteration 4 Current scale = 1.0062500000000005 Pressure = 16900.210050 Step reduced to 0.0025 New scale = 1.0087500000000005 ============================== Iteration 5 Current scale = 1.0087500000000005 Pressure = 935.587156 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0087500000000005 ============================== Iteration 1 Current scale = 1.0087500000000005 Pressure = 19830.441860 New scale = 1.0187500000000005 ============================== Iteration 2 Current scale = 1.0187500000000005 Pressure = -32418.902400 Step reduced to 0.005 New scale = 1.0137500000000006 ============================== Iteration 3 Current scale = 1.0137500000000006 Pressure = -4939.850280 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6624.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6610.7200428092874 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0137500000000006 ============================== Iteration 1 Current scale = 1.0137500000000006 Pressure = 101459.121100 New scale = 1.0237500000000006 ============================== Iteration 2 Current scale = 1.0237500000000006 Pressure = 52896.424200 New scale = 1.0337500000000006 ============================== Iteration 3 Current scale = 1.0337500000000006 Pressure = 52654.730490 New scale = 1.0437500000000006 ============================== Iteration 4 Current scale = 1.0437500000000006 Pressure = 8190.633640 New scale = 1.0537500000000006 ============================== Iteration 5 Current scale = 1.0537500000000006 Pressure = -4125.472057 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/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 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10801.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10806.879593038209 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0137500000000006 ============================== Iteration 1 Current scale = 1.0137500000000006 Pressure = 38676.800600 New scale = 1.0237500000000006 ============================== Iteration 2 Current scale = 1.0237500000000006 Pressure = -20512.304430 Step reduced to 0.005 New scale = 1.0187500000000007 ============================== Iteration 3 Current scale = 1.0187500000000007 Pressure = -3618.956650 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/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 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10453.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10425.632428663444 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0187500000000007 ============================== Iteration 1 Current scale = 1.0187500000000007 Pressure = -1137.507410 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0187500000000007 ============================== Iteration 1 Current scale = 1.0187500000000007 Pressure = 11295.861460 New scale = 1.0287500000000007 ============================== Iteration 2 Current scale = 1.0287500000000007 Pressure = -37676.695000 Step reduced to 0.005 New scale = 1.0237500000000008 ============================== Iteration 3 Current scale = 1.0237500000000008 Pressure = -29404.026840 New scale = 1.018750000000001 ============================== Iteration 4 Current scale = 1.018750000000001 Pressure = 6513.320970 Step reduced to 0.0025 New scale = 1.0212500000000009 ============================== Iteration 5 Current scale = 1.0212500000000009 Pressure = -7474.651640 Step reduced to 0.00125 New scale = 1.020000000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.020000000000001 ============================== Iteration 1 Current scale = 1.020000000000001 Pressure = -10267.799870 Step reduced to 0.005 New scale = 1.015000000000001 ============================== Iteration 2 Current scale = 1.015000000000001 Pressure = 20333.655770 Step reduced to 0.0025 New scale = 1.017500000000001 ============================== Iteration 3 Current scale = 1.017500000000001 Pressure = 5622.472047 New scale = 1.020000000000001 ============================== Iteration 4 Current scale = 1.020000000000001 Pressure = 2725.394382 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = 18773.852570 New scale = 1.0637500000000006 ============================== Iteration 2 Current scale = 1.0637500000000006 Pressure = 5005.278030 New scale = 1.0737500000000006 ============================== Iteration 3 Current scale = 1.0737500000000006 Pressure = 4250.001540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0737500000000006 ============================== Iteration 1 Current scale = 1.0737500000000006 Pressure = 8137.387250 New scale = 1.0837500000000007 ============================== Iteration 2 Current scale = 1.0837500000000007 Pressure = 2339.848900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0837500000000007 ============================== Iteration 1 Current scale = 1.0837500000000007 Pressure = 3731.431180 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/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 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.04 K Uncertainty = 108.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.2636657765825 109.14184014079800 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.2636657765825 109.14184014079800 possibilities: current fit 0 2598.2636657765825 109.14184014079800 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 -7.397716 0.129593 1005.364349 10.717221 -6637.027980 0.00000020 up 2.140e-09 1500/1 -7.324853 0.189980 1473.840205 10.778057 2294.162019 0.00000043 up 2.930e-09 2000/1 -7.253404 0.255358 1981.040130 10.848614 6391.787805 0.00000001 up 1.890e-08 2400/1 -7.133934 0.306184 2375.338280 10.980277 11416.960040 -0.00000033 down 7.520e-08 2400/2 -7.157661 0.312632 2425.364985 10.936372 15828.884750 -0.00000299 down 2.830e-08 2400/3 -7.099510 0.308328 2391.973780 11.030227 10357.172481 -0.00000013 down 2.460e-08 2400/4 -7.184316 0.311987 2420.356370 10.889542 17440.285400 -0.00000220 down 3.500e-08 2800/1 -6.684727 0.363648 2821.139850 11.981248 2737.315654 -0.00000897 down 2.300e-05 2800/2 -6.221401 0.358995 2785.042495 13.956412 17181.167822 0.00000952 up 8.560e-05 2800/3 -6.249942 0.360148 2793.987905 14.202781 11873.581663 -0.00000177 down 3.800e-05 2800/4 -6.226076 0.360679 2798.110055 14.232618 10259.428921 0.00000264 up 1.100e-04 500/1 -7.464801 0.064106 497.328728 10.591063 69.401867 0.00000005 up 1.800e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/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 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.34 K Uncertainty = 108.74 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/37974221-17e7-4a8b-8a9c-7b6183527487/Si6C6/Dir_lammps/cost_table.out Collected 54 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 54 Total wall time = 23:28:29 Total seconds = 84509 Total GPU hours = 23.47 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2598.3439923415517 STD_LMP = 108.74129877021302 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.13810472 PBE_energy_eV_per_atom = -7.12581157 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.34036875 PBE_energy_eV_per_atom = -6.33869725 DH_LMP_raw_PBE = 0.79773597 eV/atom DH_LMP_PBE = 0.73200215 eV/atom DH_PBE = 0.72138051 eV/atom Cp_solid_PBE = 1.64334544e-04 eV/atom/K Cp_liquid_PBE = 1.64334544e-04 eV/atom/K Cp_avg_PBE = 1.64334544e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.78711433 eV/atom MT_PBE = 2560.64097125 K