======================================================================================================= 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 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/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 = 1777.754916 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 = 4334.504293 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 13807.008101 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 8377.234450 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -112.142390 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3922.372498 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/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 = 6607.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6618.4515857658180 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 24321.273520 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 12230.964583 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 3157.504760 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/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 = 10804.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10803.556988954555 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 6759.019810 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 3979.578038 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/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 = 10863.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10851.616876802993 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 8557.361797 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -1068.220037 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3288.205730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2646.935400 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3652.797164 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2209.130755 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3618.135470 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.57 K Uncertainty = 107.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.4137290175413 107.59135666888453 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2197.4137290175413 107.59135666888453 possibilities: current fit 0 2197.4137290175413 107.59135666888453 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 -7.721955 0.127941 998.709710 19.549187 -4877.747069 0.00000082 up 4.870e-08 P1 (1) 1500/1 -7.617405 0.191924 1498.162410 19.974334 3877.329348 -0.00000147 down 5.490e-08 P1 (1) 2000/1 -7.479916 0.256712 2003.901685 21.574418 51.475368 0.00000168 up 2.130e-06 P1 (1) 2000/2 -7.496904 0.255984 1998.217375 20.877639 -3346.632556 -0.00000183 down 4.900e-07 P1 (1) 2000/3 -7.474122 0.256499 2002.239980 21.471245 -3651.181405 0.00000120 up 1.170e-06 P1 (1) 2000/4 -7.490257 0.255799 1996.772240 21.555427 -786.088820 0.00000162 up 3.040e-07 P1 (1) 2400/1 -7.389628 0.311746 2433.498570 21.883278 6876.426100 -0.00000072 down 1.490e-05 P1 (1) 2400/2 -7.364962 0.310268 2421.966140 21.933183 8927.558959 0.00000201 up 1.120e-05 P1 (1) 2400/3 -7.360415 0.313442 2446.738735 22.161764 9850.256690 0.00000700 up 1.220e-05 P1 (1) 2400/4 -7.421119 0.313197 2444.823795 21.652194 2498.850090 -0.00000026 down 7.520e-06 P1 (1) 2800/1 -7.248167 0.350948 2739.508395 22.353926 8192.411370 0.00000623 up 4.000e-05 P1 (1) 500/1 -7.782309 0.064236 501.426274 19.263286 30.288697 0.00000033 up 7.710e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.14 K Uncertainty = 107.53 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/cost_table.out Collected 30 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 30 Total wall time = 2:11:49 Total seconds = 7909 Total GPU hours = 2.20 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2197.144391594243 STD_LMP = 107.53035207765839 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.48063058 PBE_energy_eV_per_atom = -7.05619975 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.37001011 PBE_energy_eV_per_atom = -6.93980582 DH_LMP_raw_PBE = 0.11062047 eV/atom DH_LMP_PBE = -0.00385675 eV/atom DH_PBE = 0.00191671 eV/atom Cp_solid_PBE = 2.03047866e-04 eV/atom/K Cp_liquid_PBE = 3.69338225e-04 eV/atom/K Cp_avg_PBE = 2.86193046e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.11639393 eV/atom MT_PBE = -1091.92726713 K