======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -13.867852839999999 9.9852944200000007 9.9852944200000007 0.0000000000000000 9.9852944200000007 -9.9852944200000007 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.868 14.121 14.121 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: 0.0000000000000000 5.0073636186282827E-002 5.0073636186282827E-002 0.0000000000000000 5.0073636186282827E-002 -5.0073636186282827E-002 -7.2109216295952572E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 64 128 total: 192 POSCAR_STRCT atoms = 192 Accepted radius = 14 with 192 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps ['Si', 'O'] elements: ['Si', 'O'] counts: [64, 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 = 16953.317470 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 8441.208530 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 685.690080 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 7268.740290 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -3379.535950 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -2546.534923 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -373.082075 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/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 = 6631.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6619.9368703371847 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -9056.709250 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 2547.315840 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/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 = 9715.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9722.1024391996980 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 9927.543560 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 342.259660 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/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 = 14312.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14301.545916778579 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -771.703970 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/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 = 13798.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13783.051338965921 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -1982.574154 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -2658.346874 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -5065.344600 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 1383.421680 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -739.309800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 2642.507300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -2163.704180 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 11 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 3200 | 4 | 0 | 4 3600 | 2 | 2 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3595.09 K Uncertainty = 11532.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3595.0855444000008 11528.046840591112 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 2 2 4 === 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: 1 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 4213.239040 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 3 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 | 2 | 2 | 4 4000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3598.50 K Uncertainty = 11948.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3598.5026283531797 11945.857738140521 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 2 2 4 4000 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 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 5674.272508 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = -5217.661141 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = 5680.662420 Step reduced to 0.0025 New scale = 1.0425000000000002 ============================== Iteration 4 Current scale = 1.0425000000000002 Pressure = 5920.324127 New scale = 1.0450000000000002 ============================== Iteration 5 Current scale = 1.0450000000000002 Pressure = 435.231060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -3620.454449 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -6123.597600 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 3498.758110 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 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 | 2 | 2 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3607.85 K Uncertainty = 136.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3608.1287212657444 135.73553920475800 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 2 2 4 4000 0 4 4 current fit 1 3608.1287212657444 135.73553920475800 possibilities: current fit 0 3608.1287212657444 135.73553920475800 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 -7.782852 0.128556 997.152047 16.294738 -2121.169444 0.00000014 up 6.250e-08 1500/1 -7.716706 0.191253 1483.463935 16.126884 -816.187150 0.00000044 up 3.110e-08 2000/1 -7.634308 0.257915 2000.526685 16.067178 -2516.910508 -0.00000051 down 2.180e-07 2800/1 -7.474811 0.362296 2810.159015 15.760876 -2060.945594 -0.00000651 down 5.080e-07 3200/1 -7.357646 0.413606 3208.148375 15.779008 3671.155021 -0.00000808 down 2.660e-06 3200/2 -7.369941 0.411558 3192.261870 16.249286 -5111.787294 -0.00000477 down 4.550e-07 3200/3 -7.342678 0.417252 3236.432880 15.896213 685.586072 -0.00000921 down 1.410e-06 3200/4 -7.393529 0.417306 3236.847030 16.224240 120.038487 -0.00000436 down 3.410e-08 3600/1 -7.227464 0.464557 3603.354205 16.350532 4323.937730 -0.00000411 down 4.120e-06 3600/2 -7.270120 0.462046 3583.878145 16.365335 792.051520 -0.00000663 down 2.870e-06 3600/3 -7.273724 0.458643 3557.481045 16.260487 5006.838797 -0.00000917 down 1.530e-06 3600/4 -7.224844 0.463415 3594.494905 16.242403 5384.427663 -0.00000676 down 8.340e-06 4000/1 -7.065621 0.515979 4002.211130 16.435234 5023.770755 0.00000360 up 2.440e-05 4000/2 -7.049499 0.515674 3999.842685 16.854256 -2883.292985 -0.00000247 down 2.500e-05 4000/3 -7.053483 0.517241 4011.997405 16.826608 4697.263584 -0.00000585 down 2.490e-05 4000/4 -7.116791 0.513158 3980.326660 16.595906 6800.498770 -0.00000449 down 1.870e-05 500/1 -7.847256 0.064738 502.141025 16.450454 -4737.445994 -0.00000011 down 1.100e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 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 | 2 | 2 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3608.66 K Uncertainty = 135.27 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/d4072170-45b8-4529-a7ae-15cde6847890/Si4O8/Dir_lammps/cost_table.out Collected 45 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 45 Total wall time = 19:40:35 Total seconds = 70835 Total GPU hours = 19.68 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3608.6629485974427 STD_LMP = 135.26993382298258 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.33271780 PBE_energy_eV_per_atom = -7.34418271 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.13142947 PBE_energy_eV_per_atom = -7.14986772 DH_LMP_raw_PBE = 0.20128832 eV/atom DH_LMP_PBE = 0.05293407 eV/atom DH_PBE = 0.04596074 eV/atom Cp_solid_PBE = 1.85442819e-04 eV/atom/K Cp_liquid_PBE = 4.08519368e-04 eV/atom/K Cp_avg_PBE = 2.78164228e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.19431499 eV/atom MT_PBE = 3133.27155124 K