======================================================================================================= 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: 5.6758074699999996 8.0268046500000008 6.5538585600000001 2.8379037499999997 -8.0268046500000008 8.1923232000000006 10.405647049999999 -2.6756015500000001 -4.9153939199999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.815 11.815 11.815 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.7372869476047149E-002 1.3347453384302555E-002 7.2076248275233804E-002 6.0403673237795004E-002 -5.8516058387380221E-002 -1.6988532995240373E-002 4.6236930543448136E-002 6.0108009706482578E-002 -4.1613237489103318E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] 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 = -3959.731390 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 = 14623.216400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -43236.747800 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -15129.194300 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 14623.197300 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -820.153991 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 38458.955200 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -17691.744530 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 1073.044672 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 83658.474200 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 43618.439500 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = -14076.045550 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = 16275.233070 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 5 Current scale = 1.0250000000000004 Pressure = 14718.743229 New scale = 1.0275000000000003 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/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 = 6628.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6624.8653905299216 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 50257.691300 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = 14277.687860 New scale = 1.0475000000000003 ============================== Iteration 3 Current scale = 1.0475000000000003 Pressure = -14882.678820 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 4 Current scale = 1.0425000000000004 Pressure = -4303.217810 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/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 = 9712.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9740.8545294784108 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: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 31721.277500 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = -6922.464560 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = 7881.658740 Step reduced to 0.0025 New scale = 1.0500000000000005 ============================== Iteration 4 Current scale = 1.0500000000000005 Pressure = 3863.119330 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12763.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12799.107245058669 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 36747.705300 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = 5999.450820 New scale = 1.0700000000000005 ============================== Iteration 3 Current scale = 1.0700000000000005 Pressure = -24854.228320 Step reduced to 0.005 New scale = 1.0650000000000006 ============================== Iteration 4 Current scale = 1.0650000000000006 Pressure = -11591.312870 New scale = 1.0600000000000007 ============================== Iteration 5 Current scale = 1.0600000000000007 Pressure = 10660.281070 Step reduced to 0.0025 New scale = 1.0625000000000007 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/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 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17722.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17739.037349089100 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = -8556.174370 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 2 Current scale = 1.0575000000000008 Pressure = -8368.093061 New scale = 1.0525000000000009 ============================== Iteration 3 Current scale = 1.0525000000000009 Pressure = 20754.244130 Step reduced to 0.0025 New scale = 1.0550000000000008 ============================== Iteration 4 Current scale = 1.0550000000000008 Pressure = 13985.497630 New scale = 1.0575000000000008 ============================== Iteration 5 Current scale = 1.0575000000000008 Pressure = -872.774360 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17773.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17740.055444403370 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 1482.637340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 9120.574780 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = -16920.108120 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = -4296.380960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -8695.892230 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = 12483.698606 Step reduced to 0.0025 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = 5655.797930 New scale = 1.0550000000000006 ============================== Iteration 4 Current scale = 1.0550000000000006 Pressure = -7106.889390 Step reduced to 0.00125 New scale = 1.0537500000000006 ============================== Iteration 5 Current scale = 1.0537500000000006 Pressure = -2561.797182 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0575000000000008 ============================== Iteration 1 Current scale = 1.0575000000000008 Pressure = -7687.887820 Step reduced to 0.005 New scale = 1.0525000000000009 ============================== Iteration 2 Current scale = 1.0525000000000009 Pressure = 13985.833910 Step reduced to 0.0025 New scale = 1.0550000000000008 ============================== Iteration 3 Current scale = 1.0550000000000008 Pressure = 5437.089400 New scale = 1.0575000000000008 ============================== Iteration 4 Current scale = 1.0575000000000008 Pressure = -118.473820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0575000000000008 ============================== Iteration 1 Current scale = 1.0575000000000008 Pressure = -2737.706430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0575000000000008 ============================== Iteration 1 Current scale = 1.0575000000000008 Pressure = 4022.218370 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 5 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 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.87 K Uncertainty = 105.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3797.8115320552442 105.22067884941600 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0 4 4 4400 0 1 1 current fit 1 3797.8115320552442 105.22067884941600 possibilities: current fit 0 3797.8115320552442 105.22067884941600 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 -10.400844 0.128932 1001.253608 12.857024 88.368483 -0.00000021 down 8.720e-09 P-1 (2) 1500/1 -10.313116 0.190702 1480.945560 13.018911 2625.246511 0.00000016 up 3.100e-08 P1 (1) 2000/1 -10.235997 0.258544 2007.786260 13.106741 19184.353840 -0.00001239 down 1.610e-08 P1 (1) 2800/1 -10.078806 0.371541 2885.295755 13.499509 15290.031055 -0.00003408 down 1.350e-07 P1 (1) 3600/1 -9.892282 0.471599 3662.324390 14.162597 -15462.369958 -0.00003785 down 9.230e-08 P1 (1) 3600/2 -9.850577 0.464943 3610.634455 14.422752 -39228.727550 -0.00004833 down 3.280e-07 P1 (1) 3600/3 -9.746170 0.468811 3640.667160 14.531032 -17742.553730 -0.00003762 down 2.580e-07 P1 (1) 3600/4 -9.783354 0.468935 3641.630255 14.619278 -38573.852100 -0.00005007 down 4.210e-07 P1 (1) 4000/1 -9.306365 0.517543 4019.112000 15.452619 247.831576 0.00001344 up 2.620e-05 P1 (1) 4000/2 -9.410086 0.514409 3994.770235 15.325934 -6516.950729 0.00000167 up 1.040e-05 P1 (1) 4000/3 -9.318834 0.510522 3964.586605 15.344758 6382.096778 0.00001987 up 2.480e-05 P1 (1) 4000/4 -9.400928 0.510132 3961.557260 15.182044 3995.085397 0.00000493 up 1.070e-05 P1 (1) 4400/1 -9.070722 0.551831 4285.385800 15.915810 18170.875185 0.00003334 up 4.540e-05 P1 (1) 500/1 -10.465796 0.063745 495.024381 12.699865 1918.273453 0.00000003 up 5.340e-10 P-1 (2) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 5 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 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.98 K Uncertainty = 105.48 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/cost_table.out Collected 61 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 61 Total wall time = 2:41:03 Total seconds = 9663 Total GPU hours = 2.68 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3797.9786185964826 STD_LMP = 105.47550887206285 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.85418580 PBE_energy_eV_per_atom = -11.28502365 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.34344081 PBE_energy_eV_per_atom = -10.80839377 DH_LMP_raw_PBE = 0.51074498 eV/atom DH_LMP_PBE = 0.39331535 eV/atom DH_PBE = 0.35920025 eV/atom Cp_solid_PBE = 1.95716049e-04 eV/atom/K Cp_liquid_PBE = 8.29495028e-04 eV/atom/K Cp_avg_PBE = 2.93574073e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.47662988 eV/atom MT_PBE = 3468.55234586 K