======================================================================================================= 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/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps ['Cr', 'C'] elements: ['Cr', 'C'] counts: [96, 64] solid atom IDs: 1:160 liquid atom IDs: 161:320 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 = -8891.713261 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 30298.007500 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 8814.586860 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -8891.713322 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -345.204680 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 51545.194600 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -30694.905600 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = 7252.353370 Step reduced to 0.0025 New scale = 1.0062499999999999 ============================== Iteration 4 Current scale = 1.0062499999999999 Pressure = -13198.494970 Step reduced to 0.00125 New scale = 1.005 ============================== Iteration 5 Current scale = 1.005 Pressure = -2829.256170 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 115096.685800 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = 38812.263100 New scale = 1.025 ============================== Iteration 3 Current scale = 1.025 Pressure = -18067.926870 Step reduced to 0.005 New scale = 1.02 ============================== Iteration 4 Current scale = 1.02 Pressure = 12896.613480 Step reduced to 0.0025 New scale = 1.0225 ============================== Iteration 5 Current scale = 1.0225 Pressure = -2927.867520 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0225 ============================== Iteration 1 Current scale = 1.0225 Pressure = 37700.265000 New scale = 1.0325 ============================== Iteration 2 Current scale = 1.0325 Pressure = -7740.902841 Step reduced to 0.005 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = 19506.134800 Step reduced to 0.0025 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 6054.294900 New scale = 1.0325 ============================== Iteration 5 Current scale = 1.0325 Pressure = -12996.001640 Step reduced to 0.00125 New scale = 1.03125 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/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 = 7237.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7249.2133823164986 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: 1.03125 ============================== Iteration 1 Current scale = 1.03125 Pressure = -19273.605996 Step reduced to 0.005 New scale = 1.02625 ============================== Iteration 2 Current scale = 1.02625 Pressure = -631.736184 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6979.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6974.2645116152498 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: 1.03125 ============================== Iteration 1 Current scale = 1.03125 Pressure = -7460.658194 Step reduced to 0.005 New scale = 1.02625 ============================== Iteration 2 Current scale = 1.02625 Pressure = 14395.068970 Step reduced to 0.0025 New scale = 1.02875 ============================== Iteration 3 Current scale = 1.02875 Pressure = -622.035390 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/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 1750 | 1 | 0 | 1 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1793.55 K Uncertainty = 6978.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 6989.2890589506496 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 4554.623970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 10790.143900 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -40418.823910 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps ['Cr', 'C'] elements: ['Cr', 'C'] counts: [96, 64] solid atom IDs: 1:160 liquid atom IDs: 161:320 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 2 | 0 | 2 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1780.41 K Uncertainty = 6796.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1780.4109785000001 6791.4835118200490 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 2 0 2 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 5653.158620 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -41873.418400 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = -8731.069390 New scale = 1.0262500000000003 ============================== Iteration 4 Current scale = 1.0262500000000003 Pressure = 5593.072020 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 5 Current scale = 1.0287500000000003 Pressure = -12185.119060 Step reduced to 0.00125 New scale = 1.0275000000000003 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -1297.229160 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.02875 ============================== Iteration 1 Current scale = 1.02875 Pressure = -2326.505591 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.02875 ============================== Iteration 1 Current scale = 1.02875 Pressure = 7024.271210 New scale = 1.03875 ============================== Iteration 2 Current scale = 1.03875 Pressure = -40937.254700 Step reduced to 0.005 New scale = 1.0337500000000002 ============================== Iteration 3 Current scale = 1.0337500000000002 Pressure = -23884.351158 New scale = 1.0287500000000003 ============================== Iteration 4 Current scale = 1.0287500000000003 Pressure = 4028.004100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 4948.333877 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/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 1750 | 4 | 0 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1811.97 K Uncertainty = 33.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1811.9517008889816 33.308551300442474 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 0 4 4 2000 0 1 1 current fit 1 1811.9517008889816 33.308551300442474 possibilities: current fit 0 1811.9517008889816 33.308551300442474 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 -9.447149 0.127887 992.475388 8.919012 -2504.158796 0.00000017 up 1.840e-08 1500/1 -9.281877 0.193819 1504.147780 9.234717 10606.644590 -0.00000506 down 6.130e-07 1750/1 -9.256739 0.226502 1757.786265 9.303852 10655.745086 -0.00000595 down 1.240e-06 1750/2 -9.266891 0.229139 1778.254135 9.285441 8917.638794 -0.00000980 down 2.530e-06 1750/3 -9.218749 0.225889 1753.031300 9.380506 9820.981930 -0.00000913 down 2.010e-06 1750/4 -9.271370 0.226296 1756.190700 9.312944 11133.463659 -0.00001359 down 9.780e-07 1875/1 -9.200130 0.245131 1902.360510 9.407617 11201.473050 -0.00000721 down 3.010e-06 1875/2 -9.208000 0.242131 1879.079215 9.400972 9171.004357 -0.00000664 down 3.700e-06 1875/3 -9.208128 0.245700 1906.775025 9.386766 11459.340468 -0.00000777 down 5.390e-06 1875/4 -9.185818 0.243003 1885.844770 9.448450 7785.135468 -0.00000698 down 4.820e-06 2000/1 -9.168782 0.261013 2025.615570 9.465635 11506.907104 -0.00000609 down 4.920e-06 500/1 -9.516300 0.064909 503.730007 8.744291 -41.827314 -0.00000007 down 2.850e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/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 1750 | 4 | 0 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1812.09 K Uncertainty = 33.40 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/dbd2b683-1d72-4ed8-b65a-ccd6d16aee39/Cr12C8/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 = 56:53:16 Total seconds = 204796 Total GPU hours = 56.89 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1812.0940690973932 STD_LMP = 33.40310273321961 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.26544641 PBE_energy_eV_per_atom = -9.21988593 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.20706547 PBE_energy_eV_per_atom = -9.15593755 DH_LMP_raw_PBE = 0.05838094 eV/atom DH_LMP_PBE = 0.02458406 eV/atom DH_PBE = 0.03015150 eV/atom Cp_solid_PBE = 2.15776367e-04 eV/atom/K Cp_liquid_PBE = 3.24973750e-04 eV/atom/K Cp_avg_PBE = 2.70375058e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.06394838 eV/atom MT_PBE = 2222.47122091 K