======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 16 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps ['C', 'N', 'Hf'] elements: ['C', 'N', 'Hf'] counts: [16, 16, 32] solid atom IDs: 1:64 liquid atom IDs: 65:128 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 = -19623.486600 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 10752.817540 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -4787.567580 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 18252.437680 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -43104.028700 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -13958.149950 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 18252.403610 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 1958.127205 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9999999999999999 ============================== Iteration 1 Current scale = 0.9999999999999999 Pressure = 35032.328000 New scale = 1.0099999999999998 ============================== Iteration 2 Current scale = 1.0099999999999998 Pressure = -24542.704900 Step reduced to 0.005 New scale = 1.005 ============================== Iteration 3 Current scale = 1.005 Pressure = 6479.728274 Step reduced to 0.0025 New scale = 1.0074999999999998 ============================== Iteration 4 Current scale = 1.0074999999999998 Pressure = -10742.052593 Step reduced to 0.00125 New scale = 1.0062499999999999 ============================== Iteration 5 Current scale = 1.0062499999999999 Pressure = -2244.659967 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0062499999999999 ============================== Iteration 1 Current scale = 1.0062499999999999 Pressure = 32141.462700 New scale = 1.0162499999999999 ============================== Iteration 2 Current scale = 1.0162499999999999 Pressure = -22885.328900 Step reduced to 0.005 New scale = 1.01125 ============================== Iteration 3 Current scale = 1.01125 Pressure = 4475.666820 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/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 = 6596.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6621.3874820859128 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: 1.01125 ============================== Iteration 1 Current scale = 1.01125 Pressure = 150691.085000 New scale = 1.02125 ============================== Iteration 2 Current scale = 1.02125 Pressure = 67085.345100 New scale = 1.03125 ============================== Iteration 3 Current scale = 1.03125 Pressure = 59014.927260 New scale = 1.04125 ============================== Iteration 4 Current scale = 1.04125 Pressure = 8137.012560 New scale = 1.05125 ============================== Iteration 5 Current scale = 1.05125 Pressure = -39340.091154 Step reduced to 0.005 New scale = 1.0462500000000001 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/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 = 9745.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9712.4220776219427 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: 1.0462500000000001 ============================== Iteration 1 Current scale = 1.0462500000000001 Pressure = 35346.677200 New scale = 1.0562500000000001 ============================== Iteration 2 Current scale = 1.0562500000000001 Pressure = 13130.098800 New scale = 1.0662500000000001 ============================== Iteration 3 Current scale = 1.0662500000000001 Pressure = -11019.878780 Step reduced to 0.005 New scale = 1.0612500000000002 ============================== Iteration 4 Current scale = 1.0612500000000002 Pressure = -1338.278520 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/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 = 12758.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12720.008938965060 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: 1.0612500000000002 ============================== Iteration 1 Current scale = 1.0612500000000002 Pressure = 34360.532000 New scale = 1.0712500000000003 ============================== Iteration 2 Current scale = 1.0712500000000003 Pressure = 6593.526630 New scale = 1.0812500000000003 ============================== Iteration 3 Current scale = 1.0812500000000003 Pressure = -1290.567400 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/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 = 17692.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17695.057805338864 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: 1.0812500000000003 ============================== Iteration 1 Current scale = 1.0812500000000003 Pressure = -17483.978265 Step reduced to 0.005 New scale = 1.0762500000000004 ============================== Iteration 2 Current scale = 1.0762500000000004 Pressure = -14102.436945 New scale = 1.0712500000000005 ============================== Iteration 3 Current scale = 1.0712500000000005 Pressure = -15645.227859 New scale = 1.0662500000000006 ============================== Iteration 4 Current scale = 1.0662500000000006 Pressure = 11824.982690 Step reduced to 0.0025 New scale = 1.0687500000000005 ============================== Iteration 5 Current scale = 1.0687500000000005 Pressure = -6282.134950 Step reduced to 0.00125 New scale = 1.0675000000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 4000 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16686.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16679.156053100069 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 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = 1521.124280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = 3177.857720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = -5291.008210 Step reduced to 0.005 New scale = 1.0625000000000007 ============================== Iteration 2 Current scale = 1.0625000000000007 Pressure = 7047.953360 Step reduced to 0.0025 New scale = 1.0650000000000006 ============================== Iteration 3 Current scale = 1.0650000000000006 Pressure = 25793.520500 New scale = 1.0675000000000006 ============================== Iteration 4 Current scale = 1.0675000000000006 Pressure = 15770.668800 New scale = 1.0700000000000005 ============================== Iteration 5 Current scale = 1.0700000000000005 Pressure = -8828.936610 Step reduced to 0.00125 New scale = 1.0687500000000005 Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0812500000000003 ============================== Iteration 1 Current scale = 1.0812500000000003 Pressure = -9360.584920 Step reduced to 0.005 New scale = 1.0762500000000004 ============================== Iteration 2 Current scale = 1.0762500000000004 Pressure = -7380.182472 New scale = 1.0712500000000005 ============================== Iteration 3 Current scale = 1.0712500000000005 Pressure = 20565.583010 Step reduced to 0.0025 New scale = 1.0737500000000004 ============================== Iteration 4 Current scale = 1.0737500000000004 Pressure = -2270.449610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0737500000000004 ============================== Iteration 1 Current scale = 1.0737500000000004 Pressure = -2773.252860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0737500000000004 ============================== Iteration 1 Current scale = 1.0737500000000004 Pressure = 11032.443160 New scale = 1.0837500000000004 ============================== Iteration 2 Current scale = 1.0837500000000004 Pressure = -38382.473306 Step reduced to 0.005 New scale = 1.0787500000000005 ============================== Iteration 3 Current scale = 1.0787500000000005 Pressure = 1359.725260 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 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 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4198.64 K Uncertainty = 106.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4198.8614339033938 106.22718219901765 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 4 0 4 4400 0 4 4 current fit 1 4198.8614339033938 106.22718219901765 possibilities: current fit 0 4198.8614339033938 106.22718219901765 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 -10.651760 0.128528 1002.162608 12.387267 -781.097026 0.00000024 up 1.300e-09 1500/1 -10.583393 0.194337 1515.297980 12.576387 -4681.977965 0.00000009 up 5.060e-09 2000/1 -10.457899 0.256560 2000.465620 12.795167 2297.542838 -0.00000047 down 5.180e-08 2800/1 -10.354932 0.364440 2841.632760 12.808470 44628.137600 -0.00003074 down 1.060e-08 3600/1 -10.092631 0.464909 3625.013980 13.931735 -27510.877900 -0.00004808 down 3.450e-08 4000/1 -10.008775 0.519701 4052.241450 14.222455 -26154.679625 -0.00003359 down 1.610e-06 4000/2 -9.894038 0.515907 4022.658050 14.789417 -52801.411750 -0.00004543 down 4.330e-07 4000/3 -9.963014 0.522793 4076.347790 14.520526 -42223.494700 -0.00004132 down 4.710e-08 4000/4 -9.959433 0.516387 4026.398370 14.480975 -43049.467850 -0.00004736 down 1.560e-08 4400/1 -9.292843 0.564650 4402.722390 16.366717 24004.183356 0.00002517 up 9.620e-05 4400/2 -9.614234 0.562816 4388.418880 15.259714 685.708701 0.00000770 up 3.140e-06 4400/3 -9.258019 0.556215 4336.948085 16.409034 23617.216290 0.00003370 up 6.910e-05 4400/4 -9.244253 0.570059 4444.895235 16.915039 2122.269706 0.00001148 up 7.120e-05 500/1 -10.717798 0.063538 495.418710 12.227764 1449.815697 0.00000006 up 2.980e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 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 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4199.23 K Uncertainty = 106.51 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/b0c72670-33dd-4b28-9e6f-972f7f948f49/C16N16Hf32/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 = 7:45:19 Total seconds = 27919 Total GPU hours = 7.76 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 4199.227590616676 STD_LMP = 106.51212092930245 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.98931309 PBE_energy_eV_per_atom = -11.42583848 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.36037988 PBE_energy_eV_per_atom = -10.84251415 DH_LMP_raw_PBE = 0.62893320 eV/atom DH_LMP_PBE = 0.54851147 eV/atom DH_PBE = 0.50290259 eV/atom Cp_solid_PBE = 2.01054339e-04 eV/atom/K Cp_liquid_PBE = 2.01054339e-04 eV/atom/K Cp_avg_PBE = 2.01054339e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.58332433 eV/atom MT_PBE = 3850.06069931 K