======================================================================================================= 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: -8.8778639999999989 0.0000000000000000 6.0637420000000004 4.4389319999999994 -7.6884570000000005 6.0637420000000004 4.4389319999999994 7.6884570000000005 6.0637420000000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.751 10.751 10.751 91.308 91.308 91.308 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -7.5093138019085084E-002 3.7546569009542542E-002 3.7546569009542542E-002 0.0000000000000000 -6.5032554646530516E-002 6.5032554646530516E-002 5.4971556067743864E-002 5.4971556067743864E-002 5.4971556067743864E-002 In SUPER-cell, number of atoms: 54 108 total: 162 POSCAR_STRCT atoms = 162 Accepted radius = 11 with 162 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps ['Cr', 'B'] elements: ['Cr', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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 = -6245.109615 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 31734.139300 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 12201.054340 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -6245.601218 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 2947.329146 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 = 93316.466300 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = 22025.610570 New scale = 1.0187499999999998 ============================== Iteration 3 Current scale = 1.0187499999999998 Pressure = -46659.746400 Step reduced to 0.005 New scale = 1.01375 ============================== Iteration 4 Current scale = 1.01375 Pressure = -30256.533500 New scale = 1.00875 ============================== Iteration 5 Current scale = 1.00875 Pressure = 6490.917500 Step reduced to 0.0025 New scale = 1.01125 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01125 ============================== Iteration 1 Current scale = 1.01125 Pressure = 56699.273700 New scale = 1.02125 ============================== Iteration 2 Current scale = 1.02125 Pressure = -6315.609684 Step reduced to 0.005 New scale = 1.01625 ============================== Iteration 3 Current scale = 1.01625 Pressure = 24559.399880 Step reduced to 0.0025 New scale = 1.01875 ============================== Iteration 4 Current scale = 1.01875 Pressure = 21533.206530 New scale = 1.02125 ============================== Iteration 5 Current scale = 1.02125 Pressure = 12958.434521 New scale = 1.02375 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.02375 ============================== Iteration 1 Current scale = 1.02375 Pressure = 20101.719990 New scale = 1.03375 ============================== Iteration 2 Current scale = 1.03375 Pressure = -18494.212550 Step reduced to 0.005 New scale = 1.02875 ============================== Iteration 3 Current scale = 1.02875 Pressure = 1767.942960 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/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 = 7235.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7264.5482682218772 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: 1.02875 ============================== Iteration 1 Current scale = 1.02875 Pressure = -21902.983890 Step reduced to 0.005 New scale = 1.0237500000000002 ============================== Iteration 2 Current scale = 1.0237500000000002 Pressure = 742.095778 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/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 = 6958.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6973.2687889482904 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: 1.02875 ============================== Iteration 1 Current scale = 1.02875 Pressure = -2954.465680 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/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 = 6991.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 6980.2444926980370 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: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = 14017.255290 New scale = 1.0337500000000002 ============================== Iteration 2 Current scale = 1.0337500000000002 Pressure = -31804.747000 Step reduced to 0.005 New scale = 1.0287500000000003 ============================== Iteration 3 Current scale = 1.0287500000000003 Pressure = -17286.288740 New scale = 1.0237500000000004 ============================== Iteration 4 Current scale = 1.0237500000000004 Pressure = 8309.459430 Step reduced to 0.0025 New scale = 1.0262500000000003 ============================== Iteration 5 Current scale = 1.0262500000000003 Pressure = -7691.015801 Step reduced to 0.00125 New scale = 1.0250000000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 5217.463260 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -39667.929500 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -14182.711880 New scale = 1.0250000000000006 ============================== Iteration 4 Current scale = 1.0250000000000006 Pressure = 750.362820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 13795.361891 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = -37812.823900 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 3 Current scale = 1.0300000000000007 Pressure = -10621.812880 New scale = 1.0250000000000008 ============================== Iteration 4 Current scale = 1.0250000000000008 Pressure = 13248.669569 Step reduced to 0.0025 New scale = 1.0275000000000007 ============================== Iteration 5 Current scale = 1.0275000000000007 Pressure = -7715.385800 Step reduced to 0.00125 New scale = 1.0262500000000008 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 = -2522.506239 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 = -2057.719610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.02875 ============================== Iteration 1 Current scale = 1.02875 Pressure = -8874.144010 Step reduced to 0.005 New scale = 1.0237500000000002 ============================== Iteration 2 Current scale = 1.0237500000000002 Pressure = 24200.900300 Step reduced to 0.0025 New scale = 1.02625 ============================== Iteration 3 Current scale = 1.02625 Pressure = 4745.399830 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 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 | 2 | 2 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1879.13 K Uncertainty = 5973.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1879.1342239999999 5968.2920291401388 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 2 2 4 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 next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.02875 ============================== Iteration 1 Current scale = 1.02875 Pressure = -6502.366880 Step reduced to 0.005 New scale = 1.0237500000000002 ============================== Iteration 2 Current scale = 1.0237500000000002 Pressure = 24361.740300 Step reduced to 0.0025 New scale = 1.02625 ============================== Iteration 3 Current scale = 1.02625 Pressure = 19304.485000 New scale = 1.02875 ============================== Iteration 4 Current scale = 1.02875 Pressure = 1402.259100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.02875 ============================== Iteration 1 Current scale = 1.02875 Pressure = 4620.315610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.02875 ============================== Iteration 1 Current scale = 1.02875 Pressure = 4815.324342 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 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 | 2 | 2 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1876.95 K Uncertainty = 44.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1877.0655843761647 43.834560276818763 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 2 2 4 2000 0 4 4 current fit 1 1877.0655843761647 43.834560276818763 possibilities: current fit 0 1877.0655843761647 43.834560276818763 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 -7.814814 0.129585 1005.614143 7.942972 -13711.220205 0.00000126 up 3.820e-08 1500/1 -7.703907 0.190680 1479.735390 8.037475 9949.758047 -0.00000423 down 9.120e-07 1750/1 -7.621561 0.224311 1740.716465 8.203211 11854.238020 -0.00000636 down 1.080e-06 1750/2 -7.669722 0.226968 1761.336180 8.143395 9393.599688 -0.00000737 down 1.830e-07 1750/3 -7.626907 0.227919 1768.719775 8.208415 10492.633522 -0.00000730 down 1.930e-06 1750/4 -7.616318 0.226886 1760.697930 8.226542 5116.317193 -0.00000367 down 2.390e-06 1875/1 -7.618418 0.245610 1906.005865 8.228221 6693.143219 -0.00000707 down 3.840e-06 1875/2 -7.606001 0.245470 1904.921675 8.220879 9559.489920 -0.00000935 down 1.690e-06 1875/3 -7.610672 0.242533 1882.124965 8.230637 10396.455800 -0.00000517 down 1.740e-06 1875/4 -7.590574 0.244091 1894.218395 8.276786 2117.944580 -0.00000411 down 6.050e-06 2000/1 -7.585670 0.261332 2028.012220 8.305104 4199.482968 -0.00000691 down 6.410e-06 2000/2 -7.564658 0.256681 1991.915980 8.329267 4232.201051 -0.00000464 down 4.200e-06 2000/3 -7.579686 0.258809 2008.431705 8.327910 1942.803821 -0.00000840 down 6.930e-06 2000/4 -7.546030 0.257824 2000.785465 8.352756 10304.011930 -0.00000248 down 5.650e-06 500/1 -7.935637 0.064976 504.235658 7.721162 -998.361989 -0.00000001 down 9.340e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 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 | 2 | 2 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1876.83 K Uncertainty = 44.04 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/7b208846-5916-41ea-a008-ee7521cd357f/CrB2/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 = 35:08:51 Total seconds = 126531 Total GPU hours = 35.15 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1876.8323383685233 STD_LMP = 44.042921619596235 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.62747984 PBE_energy_eV_per_atom = -7.63524021 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.58161744 PBE_energy_eV_per_atom = -7.59377103 DH_LMP_raw_PBE = 0.04586240 eV/atom DH_LMP_PBE = -0.00238586 eV/atom DH_PBE = -0.00677909 eV/atom Cp_solid_PBE = 2.35208735e-04 eV/atom/K Cp_liquid_PBE = 3.43770370e-04 eV/atom/K Cp_avg_PBE = 2.89489553e-04 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.04146917 eV/atom MT_PBE = 5332.75172314 K