======================================================================================================= 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: 4.3000000000000001E-007 1.2320000000000001E-004 11.388634710000000 -11.153157680000000 -4.0000000000000001E-008 -4.4000000000000002E-007 -9.9999999999999995E-008 -10.881719120000000 -1.1875999999999999E-004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.389 11.153 10.882 90.000 90.001 90.000 In UNIT-cell, number of atoms: 12 8 total: 20 Inverse Matrix is: -3.4640387399098056E-009 -8.9660706742559174E-002 3.2954365579412325E-010 -9.5829895398457893E-007 8.2392024059432877E-010 -9.1897244276422985E-002 8.7806837745001656E-002 3.3853050320837624E-009 9.9412623049296217E-007 In SUPER-cell, number of atoms: 96 64 total: 160 POSCAR_STRCT atoms = 160 Accepted radius = 11 with 160 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps ['Cr', 'C'] elements: ['Cr', 'C'] counts: [96, 64] 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 = -4786.349858 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 35836.916900 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -40093.452900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -4918.927030 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 43430.364200 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -31724.607500 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 4863.340580 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 73555.077400 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 435.751850 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/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 = 6623.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6632.8445399057782 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 115849.065800 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 58782.487300 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = 31046.024200 New scale = 1.0500000000000003 ============================== Iteration 4 Current scale = 1.0500000000000003 Pressure = -21595.188120 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 5 Current scale = 1.0450000000000004 Pressure = -9131.023236 New scale = 1.0400000000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/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 = 10808.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10840.677337220543 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 73457.264500 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 16285.885100 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -7879.546320 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = -166.222560 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/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 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10866.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10891.163978050252 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -10829.221790 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 2 Current scale = 1.0150000000000003 Pressure = 23918.675440 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = 24037.635800 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = 642.937000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 10021.765580 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -53229.122600 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -7132.313220 New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 Pressure = 5225.512050 Step reduced to 0.0025 New scale = 1.0225000000000004 ============================== Iteration 5 Current scale = 1.0225000000000004 Pressure = -16332.716378 Step reduced to 0.00125 New scale = 1.0212500000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0212500000000004 ============================== Iteration 1 Current scale = 1.0212500000000004 Pressure = 4421.737530 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -10959.847150 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 4410.534467 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 36961.287700 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -3932.035330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -15710.614690 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = -8666.334489 New scale = 1.0300000000000007 ============================== Iteration 3 Current scale = 1.0300000000000007 Pressure = 49262.749500 Step reduced to 0.0025 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = 18208.004700 New scale = 1.0350000000000006 ============================== Iteration 5 Current scale = 1.0350000000000006 Pressure = -8226.055193 Step reduced to 0.00125 New scale = 1.0337500000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/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 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2373.13 K Uncertainty = 9584.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2373.1287594102000 9602.4424002945216 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 20327.873710 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -38676.303940 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = -4005.985640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 3408.646740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 12021.458810 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -43024.142730 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = -12608.032410 New scale = 1.0450000000000008 ============================== Iteration 4 Current scale = 1.0450000000000008 Pressure = 11311.918130 Step reduced to 0.0025 New scale = 1.0475000000000008 ============================== Iteration 5 Current scale = 1.0475000000000008 Pressure = -3382.098376 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2319.27 K Uncertainty = 112.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2319.2954428617172 112.18238917867841 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 4 4 current fit 1 2319.2954428617172 112.18238917867841 possibilities: current fit 0 2319.2954428617172 112.18238917867841 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 -9.457415 0.129428 1004.439400 9.014556 -2911.909828 -0.00000015 down 4.890e-09 1500/1 -9.381621 0.192435 1493.409090 9.157425 3055.382137 -0.00000034 down 6.010e-09 2000/1 -9.285786 0.256226 1988.467085 9.331840 11719.526900 -0.00000053 down 3.850e-08 2000/2 -9.287115 0.255284 1981.155695 9.332501 8135.085795 0.00000006 up 5.980e-08 2000/3 -9.303597 0.258340 2004.874140 9.313440 6883.164879 -0.00000030 down 3.070e-08 2000/4 -9.275918 0.258131 2003.251625 9.354599 10121.683916 -0.00000231 down 3.680e-08 2400/1 -8.995492 0.303283 2353.656255 9.925255 11884.650251 0.00001291 up 1.200e-05 2400/2 -9.073444 0.307764 2388.432125 9.869426 -6554.052260 0.00000138 up 6.100e-06 2400/3 -9.066839 0.308111 2391.125350 9.829582 7925.448956 -0.00000095 down 6.640e-06 2400/4 -9.109985 0.307677 2387.754355 9.864423 -15477.488245 -0.00000940 down 1.720e-07 2800/1 -8.729735 0.358210 2779.921740 10.823003 -16610.200500 0.00001019 up 5.620e-05 2800/2 -8.734888 0.361230 2803.356865 10.735672 -11088.897985 0.00001033 up 7.260e-05 2800/3 -8.733113 0.361497 2805.430725 10.786953 -16239.476810 0.00001144 up 6.090e-05 2800/4 -8.731851 0.359773 2792.049220 10.761902 -11275.300999 0.00001001 up 7.240e-05 500/1 -9.527908 0.064431 500.023359 8.853972 2587.058060 -0.00000020 down 1.400e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2319.45 K Uncertainty = 111.94 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/e482ee94-0d96-4e8d-9585-36cc1d2d074a/Cr12C8/Dir_lammps/cost_table.out Collected 61 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 61 Total wall time = 29:23:10 Total seconds = 105790 Total GPU hours = 29.39 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2319.4486858658406 STD_LMP = 111.94371712531458 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.25517437 PBE_energy_eV_per_atom = -9.25984006 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.03410583 PBE_energy_eV_per_atom = -9.05568029 DH_LMP_raw_PBE = 0.22106854 eV/atom DH_LMP_PBE = 0.12530506 eV/atom DH_PBE = 0.10839629 eV/atom Cp_solid_PBE = 1.99507263e-04 eV/atom/K Cp_liquid_PBE = 7.72395638e-04 eV/atom/K Cp_avg_PBE = 2.99260894e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.20415978 eV/atom MT_PBE = 2006.46039166 K