======================================================================================================= 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 -10.144488000000001 0.0000000000000000 9.1620240000000006 0.0000000000000000 11.643280000000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.144 9.162 11.643 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 2 2 8 total: 14 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.5886451240543907E-002 0.0000000000000000 0.10914618865875050 -0.0000000000000000 -9.8575699434017769E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 8 8 8 32 total: 56 POSCAR_STRCT atoms = 56 Accepted radius = 11 with 56 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps ['Cs', 'Ti', 'Al', 'O'] elements: ['Cs', 'Ti', 'Al', 'O'] counts: [8, 8, 8, 32] solid atom IDs: 1:56 liquid atom IDs: 57:112 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 = 4805.536139 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 = 6784.722400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -4964.901394 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 4893.596152 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 11617.233210 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 5367.584130 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 5326.138000 New scale = 1.04 ============================== Iteration 4 Current scale = 1.04 Pressure = -565.941580 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/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 = 6607.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6624.1658627035558 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 4143.114840 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10802.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10793.116381383603 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1262.856280 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 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 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10868.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10871.859504189513 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 6899.735540 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = -10966.064692 Step reduced to 0.005 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = -5749.035940 New scale = 1.0400000000000003 ============================== Iteration 4 Current scale = 1.0400000000000003 Pressure = -2554.066940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 1242.257879 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 4060.383520 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1118.927788 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 6977.868370 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = -3716.730490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 7739.575970 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = -10104.529040 Step reduced to 0.005 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = -6757.997750 New scale = 1.0500000000000003 ============================== Iteration 4 Current scale = 1.0500000000000003 Pressure = -5252.051510 New scale = 1.0450000000000004 ============================== Iteration 5 Current scale = 1.0450000000000004 Pressure = 2325.901449 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2413.52 K Uncertainty = 9200.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2413.5200172144005 9179.4606177914884 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 4898.149600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2961.756700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2909.271360 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2502.33 K Uncertainty = 178.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2502.5155602228465 179.54687114524035 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 4 4 current fit 1 2502.5155602228465 179.54687114524035 possibilities: current fit 0 2502.5155602228465 179.54687114524035 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 2958.208500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 5218.911600 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 4703.558689 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -2603.164230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -3147.993296 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 1838.165400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -2984.427289 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 1790.479718 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 1459.179620 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 6 | 2 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2499.58 K Uncertainty = 91.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2499.5343910895122 91.268781132914540 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 6 2 8 2600 1 3 4 2800 0 4 4 current fit 1 2499.5343910895122 91.268781132914540 possibilities: current fit 1 2499.7758535839175 91.229534660012149 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 -7.327048 0.126853 990.221806 19.674218 1800.906825 0.00000030 up 2.490e-09 1500/1 -7.261585 0.194418 1517.632165 20.053585 -864.744332 0.00000049 up 3.750e-08 2000/1 -7.062865 0.258935 2021.258690 22.225337 1739.595440 0.00000117 up 2.200e-06 2000/2 -7.078666 0.254250 1984.681485 22.027664 -2195.513898 0.00000055 up 2.120e-06 2000/3 -7.093118 0.263723 2058.632145 21.864801 -527.825248 -0.00000499 down 8.380e-07 2000/4 -7.091395 0.257332 2008.738335 22.212382 2306.858495 -0.00000119 down 8.370e-07 2400/1 -6.981311 0.303398 2368.334205 22.622421 3800.685356 0.00000519 up 2.000e-05 2400/2 -7.028792 0.307269 2398.554980 22.249662 4759.918283 0.00000025 up 7.670e-07 2400/3 -7.005703 0.311449 2431.179720 22.747974 2998.887861 0.00000181 up 1.400e-06 2400/4 -6.991136 0.305767 2386.829030 22.469008 3473.365936 0.00000208 up 6.080e-07 2400/5 -6.967804 0.299536 2338.188955 22.930755 -8061.374198 0.00000344 up 7.020e-06 2400/6 -7.009019 0.304745 2378.849695 22.528591 -3719.176559 -0.00000060 down 3.890e-07 2400/7 -6.982695 0.307071 2397.003475 22.891814 3963.551987 0.00000150 up 3.640e-07 2400/8 -6.968234 0.306214 2390.313020 22.521158 4389.685818 -0.00000439 down 2.190e-07 2600/1 -6.964039 0.330049 2576.376505 22.867903 3560.230505 -0.00000766 down 6.450e-08 2600/2 -6.911828 0.330183 2577.420815 23.461927 9366.106356 0.00000304 up 9.650e-06 2600/3 -6.909495 0.323542 2525.577575 23.464592 10093.580013 0.00000008 up 1.200e-05 2600/4 -6.907653 0.332853 2598.262410 23.887798 8429.542151 -0.00000442 down 1.300e-05 2800/1 -6.857571 0.353060 2755.996510 23.372834 8235.410385 0.00000796 up 2.530e-05 2800/2 -6.871582 0.355945 2778.516350 23.197547 9762.949660 -0.00000040 down 2.720e-05 2800/3 -6.860974 0.355773 2777.174160 23.367852 1231.684013 -0.00000083 down 2.230e-05 2800/4 -6.888173 0.357914 2793.885700 23.200420 9515.089202 0.00000072 up 1.650e-05 500/1 -7.389107 0.063237 493.633474 19.495539 614.827980 -0.00000019 down 1.950e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 6 | 2 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2499.63 K Uncertainty = 91.51 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/de0cc9ba-45aa-489f-8cd4-fee494815182/Cs2Ti2Al2O8/Dir_lammps/cost_table.out Collected 59 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 59 Total wall time = 5:48:17 Total seconds = 20897 Total GPU hours = 5.80 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2499.629441609368 STD_LMP = 91.50777424555491 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.98971481 PBE_energy_eV_per_atom = -6.99053210 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.94382159 PBE_energy_eV_per_atom = -6.94722731 DH_LMP_raw_PBE = 0.04589322 eV/atom DH_LMP_PBE = 0.02278254 eV/atom DH_PBE = 0.02019411 eV/atom Cp_solid_PBE = 2.19269308e-04 eV/atom/K Cp_liquid_PBE = 2.86276786e-04 eV/atom/K Cp_avg_PBE = 2.52773047e-04 eV/atom/K DeltaT_PBE = 91.43 K DH_raw_PBE = 0.04330479 eV/atom MT_PBE = 2215.63468341 K