======================================================================================================= 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 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/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 = -5552.532350 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 23914.302700 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 9060.964220 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -5552.535610 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 1742.468257 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 = 22777.080800 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -37219.768400 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -8164.990780 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 22777.096900 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 6835.978640 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 = 16613.496680 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -38194.555700 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -11955.720300 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 16462.797300 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 2212.046633 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 68757.630800 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = 14461.819340 New scale = 1.02625 ============================== Iteration 3 Current scale = 1.02625 Pressure = -32967.279400 Step reduced to 0.005 New scale = 1.0212500000000002 ============================== Iteration 4 Current scale = 1.0212500000000002 Pressure = -2772.430994 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/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 = 6609.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6626.7348831238605 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: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 70070.790300 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = 33370.712900 New scale = 1.0412500000000002 ============================== Iteration 3 Current scale = 1.0412500000000002 Pressure = 584.393530 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/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 = 9746.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9726.8256884485818 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: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = 35389.622000 New scale = 1.0512500000000002 ============================== Iteration 2 Current scale = 1.0512500000000002 Pressure = 6832.091720 New scale = 1.0612500000000002 ============================== Iteration 3 Current scale = 1.0612500000000002 Pressure = -29951.094616 Step reduced to 0.005 New scale = 1.0562500000000004 ============================== Iteration 4 Current scale = 1.0562500000000004 Pressure = -10949.102320 New scale = 1.0512500000000005 ============================== Iteration 5 Current scale = 1.0512500000000005 Pressure = 519.446720 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/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 = 12785.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12750.265637882474 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: 1.0512500000000005 ============================== Iteration 1 Current scale = 1.0512500000000005 Pressure = 21654.095830 New scale = 1.0612500000000005 ============================== Iteration 2 Current scale = 1.0612500000000005 Pressure = 8248.305930 New scale = 1.0712500000000005 ============================== Iteration 3 Current scale = 1.0712500000000005 Pressure = -23088.390540 Step reduced to 0.005 New scale = 1.0662500000000006 ============================== Iteration 4 Current scale = 1.0662500000000006 Pressure = -8941.658360 New scale = 1.0612500000000007 ============================== Iteration 5 Current scale = 1.0612500000000007 Pressure = 5101.252040 Step reduced to 0.0025 New scale = 1.0637500000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/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 = 17744.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17755.088672632170 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: 1.0637500000000006 ============================== Iteration 1 Current scale = 1.0637500000000006 Pressure = -19890.669510 Step reduced to 0.005 New scale = 1.0587500000000007 ============================== Iteration 2 Current scale = 1.0587500000000007 Pressure = 2454.731050 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/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 = 17725.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17732.503788201884 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: 1.0512500000000005 ============================== Iteration 1 Current scale = 1.0512500000000005 Pressure = 11235.301440 New scale = 1.0612500000000005 ============================== Iteration 2 Current scale = 1.0612500000000005 Pressure = -13739.270660 Step reduced to 0.005 New scale = 1.0562500000000006 ============================== Iteration 3 Current scale = 1.0562500000000006 Pressure = -9635.277140 New scale = 1.0512500000000007 ============================== Iteration 4 Current scale = 1.0512500000000007 Pressure = 8672.766750 Step reduced to 0.0025 New scale = 1.0537500000000006 ============================== Iteration 5 Current scale = 1.0537500000000006 Pressure = -5997.307532 Step reduced to 0.00125 New scale = 1.0525000000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -6893.245390 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = 14334.681990 Step reduced to 0.0025 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = 1289.803375 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = 8274.182920 New scale = 1.0600000000000007 ============================== Iteration 2 Current scale = 1.0600000000000007 Pressure = -28534.738240 Step reduced to 0.005 New scale = 1.0550000000000008 ============================== Iteration 3 Current scale = 1.0550000000000008 Pressure = -4264.353390 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: 1.0587500000000007 ============================== Iteration 1 Current scale = 1.0587500000000007 Pressure = 1171.903830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0587500000000007 ============================== Iteration 1 Current scale = 1.0587500000000007 Pressure = -1971.676348 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0587500000000007 ============================== Iteration 1 Current scale = 1.0587500000000007 Pressure = -31.047400 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/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 = 3797.42 K Uncertainty = 105.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3798.1180683695038 105.87710740846214 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 3798.1180683695038 105.87710740846214 possibilities: current fit 0 3798.1180683695038 105.87710740846214 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 -10.404161 0.130021 1009.710200 12.854315 -2498.365828 0.00000005 up 1.840e-08 1500/1 -10.332976 0.191741 1489.013090 12.996761 704.601256 -0.00000042 down 3.250e-09 2000/1 -10.214773 0.259980 2018.941835 13.178009 17075.998445 -0.00000567 down 2.570e-07 2800/1 -10.052118 0.367192 2851.522540 13.591782 11112.959345 -0.00003159 down 7.390e-08 3600/1 -9.635839 0.464160 3604.551595 14.851229 -21246.381900 -0.00002385 down 1.130e-06 3600/2 -9.774288 0.471248 3659.595840 14.619953 -29031.239000 -0.00004531 down 5.370e-08 3600/3 -9.814458 0.471372 3660.560440 14.538874 -31412.749900 -0.00004166 down 6.890e-07 3600/4 -9.845215 0.464770 3609.291430 14.307711 -16515.601902 -0.00004644 down 6.910e-08 4000/1 -9.470265 0.519494 4034.262205 15.263605 -6878.890392 -0.00001109 down 4.540e-06 4000/2 -9.532755 0.516719 4012.713890 15.073892 -14636.394781 -0.00001238 down 4.830e-06 4000/3 -9.328737 0.519241 4032.294045 15.491398 -980.171285 0.00000006 up 3.020e-05 4000/4 -9.373534 0.518986 4030.319605 15.326218 4858.815021 0.00001248 up 1.330e-05 4400/1 -9.040175 0.556737 4323.478055 15.930569 24725.622315 0.00004343 up 5.520e-05 500/1 -10.469929 0.064367 499.857259 12.694259 1008.654832 -0.00000000 down 6.560e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/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 = 3797.64 K Uncertainty = 105.55 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/cost_table.out Collected 62 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 62 Total wall time = 15:25:41 Total seconds = 55541 Total GPU hours = 15.43 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3797.643713904118 STD_LMP = 105.55048303330646 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.81909479 PBE_energy_eV_per_atom = -11.24518979 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.44708712 PBE_energy_eV_per_atom = -10.90333376 DH_LMP_raw_PBE = 0.37200767 eV/atom DH_LMP_PBE = 0.24553458 eV/atom DH_PBE = 0.21538294 eV/atom Cp_solid_PBE = 2.10788482e-04 eV/atom/K Cp_liquid_PBE = 1.07654167e-03 eV/atom/K Cp_avg_PBE = 3.16182723e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.34185603 eV/atom MT_PBE = 3331.29312358 K