======================================================================================================= 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: -5.1944464200000002 -7.3460536100000002 5.9980248400000011 -2.5972231800000003 7.3460536699999999 7.4975371400000004 -9.5231518000000008 2.4486845499999998 -4.4985247199999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.813 10.813 10.813 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -4.0836173439980972E-002 -1.4584366104400677E-002 -7.8755421220549696E-002 -6.6001231512797492E-002 6.3938661427496116E-002 1.8562855124243348E-002 5.0521648064591876E-002 6.5678141856286829E-002 -4.5469482736807315E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps ['Ti', 'N'] elements: ['Ti', 'N'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = -3479.423888 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 = 26933.194300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -35619.788500 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -5257.941760 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 26933.194300 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 11065.775110 New scale = 1.0050000000000001 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 = 30157.117800 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -30852.614700 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -1898.094792 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 = 40800.068600 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -15930.575250 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 12844.491210 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 140.094370 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/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 = 6618.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6623.1878333935592 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 187724.549000 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 120212.039500 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = 88022.291900 New scale = 1.0475000000000003 ============================== Iteration 4 Current scale = 1.0475000000000003 Pressure = 43912.188600 New scale = 1.0575000000000003 ============================== Iteration 5 Current scale = 1.0575000000000003 Pressure = 15136.715350 New scale = 1.0675000000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9749.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9742.5211097343872 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = 27908.993300 New scale = 1.0775000000000003 ============================== Iteration 2 Current scale = 1.0775000000000003 Pressure = 9436.257310 New scale = 1.0875000000000004 ============================== Iteration 3 Current scale = 1.0875000000000004 Pressure = -2411.786238 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/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 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14298.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14256.845188136540 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0875000000000004 ============================== Iteration 1 Current scale = 1.0875000000000004 Pressure = -35154.741970 Step reduced to 0.005 New scale = 1.0825000000000005 ============================== Iteration 2 Current scale = 1.0825000000000005 Pressure = -23509.762890 New scale = 1.0775000000000006 ============================== Iteration 3 Current scale = 1.0775000000000006 Pressure = -14238.125873 New scale = 1.0725000000000007 ============================== Iteration 4 Current scale = 1.0725000000000007 Pressure = 1242.915840 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13753.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13760.906665033473 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0725000000000007 ============================== Iteration 1 Current scale = 1.0725000000000007 Pressure = -6531.015094 Step reduced to 0.005 New scale = 1.0675000000000008 ============================== Iteration 2 Current scale = 1.0675000000000008 Pressure = 4111.832350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0675000000000008 ============================== Iteration 1 Current scale = 1.0675000000000008 Pressure = 16726.618100 New scale = 1.0775000000000008 ============================== Iteration 2 Current scale = 1.0775000000000008 Pressure = -11578.328002 Step reduced to 0.005 New scale = 1.072500000000001 ============================== Iteration 3 Current scale = 1.072500000000001 Pressure = 161.497693 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.072500000000001 ============================== Iteration 1 Current scale = 1.072500000000001 Pressure = -2788.420780 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0875000000000004 ============================== Iteration 1 Current scale = 1.0875000000000004 Pressure = -16377.320647 Step reduced to 0.005 New scale = 1.0825000000000005 ============================== Iteration 2 Current scale = 1.0825000000000005 Pressure = -7467.613370 New scale = 1.0775000000000006 ============================== Iteration 3 Current scale = 1.0775000000000006 Pressure = 7200.358050 Step reduced to 0.0025 New scale = 1.0800000000000005 ============================== Iteration 4 Current scale = 1.0800000000000005 /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps ['Ti', 'N'] elements: ['Ti', 'N'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.out Collected 10 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3279.65 K Uncertainty = 10066.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3279.6505813182366 10065.204515386748 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0875000000000004 ============================== Iteration 1 Current scale = 1.0875000000000004 Pressure = -16416.811661 Step reduced to 0.005 New scale = 1.0825000000000005 ============================== Iteration 2 Current scale = 1.0825000000000005 Pressure = 6638.485060 Step reduced to 0.0025 New scale = 1.0850000000000004 ============================== Iteration 3 Current scale = 1.0850000000000004 Pressure = -1676.478600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0850000000000004 ============================== Iteration 1 Current scale = 1.0850000000000004 Pressure = -17392.113470 Step reduced to 0.005 New scale = 1.0800000000000005 ============================== Iteration 2 Current scale = 1.0800000000000005 Pressure = 4342.394720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0800000000000005 ============================== Iteration 1 Current scale = 1.0800000000000005 Pressure = -3413.487310 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 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 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3398.70 K Uncertainty = 107.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3398.1401867222212 107.85568331501470 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 0 4 4 current fit 1 3398.1401867222212 107.85568331501470 possibilities: current fit 0 3398.1401867222212 107.85568331501470 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 -9.704851 0.128074 994.588745 9.854400 -327.166670 0.00000051 up 8.180e-09 1500/1 -9.640231 0.193724 1504.415220 10.007985 -2035.615008 -0.00000033 down 2.770e-08 2000/1 -9.545554 0.257874 2002.583795 10.216236 908.017973 -0.00000013 down 5.420e-08 2800/1 -9.399148 0.363684 2824.277420 10.502829 20815.527185 -0.00003127 down 2.580e-07 3200/1 -9.305299 0.416388 3233.569310 10.958933 -16890.196393 -0.00003395 down 7.830e-08 3200/2 -9.338715 0.417572 3242.759655 10.865288 -17208.146819 -0.00003406 down 9.000e-08 3200/3 -9.313869 0.415836 3229.278615 10.903510 -11145.104742 -0.00003443 down 1.400e-07 3200/4 -9.244190 0.418398 3249.173945 11.406719 -58666.888600 -0.00002791 down 9.290e-07 3600/1 -8.742936 0.458593 3561.321245 12.830928 47662.507400 0.00003177 up 8.700e-05 3600/2 -8.719849 0.464884 3610.173060 13.461287 17574.614962 0.00001168 up 6.590e-05 3600/3 -8.864184 0.470546 3654.145955 12.636759 21407.970350 0.00000872 up 2.030e-05 3600/4 -8.873373 0.460190 3573.725340 12.556507 9483.521905 0.00001088 up 2.300e-05 500/1 -9.768722 0.064591 501.593835 9.685513 1565.009889 -0.00000024 down 1.930e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 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 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3398.89 K Uncertainty = 108.18 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/cost_table.out Collected 50 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 50 Total wall time = 43:31:11 Total seconds = 156671 Total GPU hours = 43.52 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3398.890702072788 STD_LMP = 108.17809675005732 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.32635436 PBE_energy_eV_per_atom = -9.36267993 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.78300852 PBE_energy_eV_per_atom = -8.83101098 DH_LMP_raw_PBE = 0.54334583 eV/atom DH_LMP_PBE = 0.47712160 eV/atom DH_PBE = 0.46544471 eV/atom Cp_solid_PBE = 1.65560591e-04 eV/atom/K Cp_liquid_PBE = 1.65560591e-04 eV/atom/K Cp_avg_PBE = 1.65560591e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.53166894 eV/atom MT_PBE = 3315.70756256 K