======================================================================================================= 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: -3.8687179999999999 5.9147399600000004 7.9043203200000001 8.9766551600000000 -2.0843480000000001E-002 5.6434614000000005 4.7178572200000000 8.9033751599999995 -5.6521472999999993 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.603 10.603 11.553 85.192 94.808 85.022 In UNIT-cell, number of atoms: 2 1 total: 3 Inverse Matrix is: -3.9039911374718121E-002 8.0844594528489966E-002 2.6124475533396092E-002 6.0250149284120626E-002 -1.2012963643715509E-002 7.2263117177890315E-002 6.2320554663385611E-002 4.8558064275991027E-002 -4.1287461142468118E-002 In SUPER-cell, number of atoms: 64 32 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/Dir_lammps ['Si', 'Mo'] elements: ['Si', 'Mo'] counts: [64, 32] 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 = -7705.926550 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 19512.004100 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 5516.618288 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -7705.926100 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -1175.545440 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 = 21419.582300 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -31790.325100 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -5775.972250 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 21419.580600 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 7600.966084 New scale = 1.00375 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 19267.604270 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -29925.083800 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -6415.090668 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 19267.608420 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 5894.235250 New scale = 1.00875 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 21287.278920 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = -26132.253700 Step reduced to 0.005 New scale = 1.0137500000000002 ============================== Iteration 3 Current scale = 1.0137500000000002 Pressure = -3753.451846 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/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 = 6624.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6614.9113804514263 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: 1.0137500000000002 ============================== Iteration 1 Current scale = 1.0137500000000002 Pressure = 83787.148200 New scale = 1.0237500000000002 ============================== Iteration 2 Current scale = 1.0237500000000002 Pressure = 35009.836090 New scale = 1.0337500000000002 ============================== Iteration 3 Current scale = 1.0337500000000002 Pressure = 9287.499890 New scale = 1.0437500000000002 ============================== Iteration 4 Current scale = 1.0437500000000002 Pressure = -18992.224464 Step reduced to 0.005 New scale = 1.0387500000000003 ============================== Iteration 5 Current scale = 1.0387500000000003 Pressure = -11153.168530 New scale = 1.0337500000000004 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/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 = 10813.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10808.882392457124 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: 1.0137500000000002 ============================== Iteration 1 Current scale = 1.0137500000000002 Pressure = 21711.517640 New scale = 1.0237500000000002 ============================== Iteration 2 Current scale = 1.0237500000000002 Pressure = -24359.751300 Step reduced to 0.005 New scale = 1.0187500000000003 ============================== Iteration 3 Current scale = 1.0187500000000003 Pressure = -3448.707606 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/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 = 10425.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10436.740955661247 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: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = 8893.824940 New scale = 1.0287500000000003 ============================== Iteration 2 Current scale = 1.0287500000000003 Pressure = -32336.830300 Step reduced to 0.005 New scale = 1.0237500000000004 ============================== Iteration 3 Current scale = 1.0237500000000004 Pressure = -10967.321020 New scale = 1.0187500000000005 ============================== Iteration 4 Current scale = 1.0187500000000005 Pressure = 10161.643760 Step reduced to 0.0025 New scale = 1.0212500000000004 ============================== Iteration 5 Current scale = 1.0212500000000004 Pressure = -3332.176440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0212500000000004 ============================== Iteration 1 Current scale = 1.0212500000000004 Pressure = -8906.266879 Step reduced to 0.005 New scale = 1.0162500000000005 ============================== Iteration 2 Current scale = 1.0162500000000005 Pressure = 10799.536060 Step reduced to 0.0025 New scale = 1.0187500000000005 ============================== Iteration 3 Current scale = 1.0187500000000005 Pressure = 1567.446750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0187500000000005 ============================== Iteration 1 Current scale = 1.0187500000000005 Pressure = 11316.688310 New scale = 1.0287500000000005 ============================== Iteration 2 Current scale = 1.0287500000000005 Pressure = -28179.112100 Step reduced to 0.005 New scale = 1.0237500000000006 ============================== Iteration 3 Current scale = 1.0237500000000006 Pressure = -12215.403205 New scale = 1.0187500000000007 ============================== Iteration 4 Current scale = 1.0187500000000007 Pressure = 7393.178520 Step reduced to 0.0025 New scale = 1.0212500000000007 ============================== Iteration 5 Current scale = 1.0212500000000007 Pressure = 1955.486680 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: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 7984.977470 New scale = 1.0437500000000004 ============================== Iteration 2 Current scale = 1.0437500000000004 Pressure = -11845.506050 Step reduced to 0.005 New scale = 1.0387500000000005 ============================== Iteration 3 Current scale = 1.0387500000000005 Pressure = -769.277720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = 1366.996840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = -668.410150 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/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 = 2599.09 K Uncertainty = 109.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.3166575904334 109.23458129251667 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 2598.3166575904334 109.23458129251667 possibilities: current fit 0 2598.3166575904334 109.23458129251667 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 -7.597357 0.128369 998.308900 13.965536 -1051.970829 0.00000023 up 7.640e-09 1500/1 -7.522127 0.190653 1482.679860 14.178412 -605.616207 0.00000063 up 2.700e-08 2000/1 -7.438500 0.252962 1967.246405 14.396529 950.502946 0.00000153 up 4.600e-07 2400/1 -7.369169 0.307808 2393.772955 14.612322 650.208448 0.00000047 up 8.430e-09 2400/2 -7.374923 0.306750 2385.545975 14.548330 8386.526020 -0.00000361 down 1.500e-07 2400/3 -7.336526 0.308390 2398.299790 14.726875 -3539.968594 0.00000072 up 4.960e-08 2400/4 -7.342290 0.310943 2418.157490 14.660937 1635.037358 -0.00000037 down 4.470e-07 2800/1 -6.776619 0.354327 2755.543295 16.927798 14728.892231 0.00004567 up 5.720e-05 2800/2 -6.746532 0.350880 2728.737635 17.300815 3827.275953 0.00003055 up 9.460e-05 2800/3 -6.770105 0.356994 2776.282465 17.168557 1272.094913 0.00003279 up 6.650e-05 2800/4 -6.742839 0.355496 2764.634615 17.417924 -1334.163340 0.00002510 up 9.790e-05 500/1 -7.668136 0.064946 505.071336 13.765803 176.789514 -0.00000021 down 4.780e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/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 = 2598.65 K Uncertainty = 108.85 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/840bad6d-973b-4c19-ab55-35289e895306/Si2Mo/Dir_lammps/cost_table.out Collected 56 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 56 Total wall time = 9:51:46 Total seconds = 35506 Total GPU hours = 9.86 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2598.649736594961 STD_LMP = 108.85144929229986 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.35201146 PBE_energy_eV_per_atom = -7.37454821 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.73694219 PBE_energy_eV_per_atom = -6.79857638 DH_LMP_raw_PBE = 0.61506927 eV/atom DH_LMP_PBE = 0.54840544 eV/atom DH_PBE = 0.50930800 eV/atom Cp_solid_PBE = 1.66659572e-04 eV/atom/K Cp_liquid_PBE = 1.66659572e-04 eV/atom/K Cp_avg_PBE = 1.66659572e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.57597183 eV/atom MT_PBE = 2413.38433397 K