======================================================================================================= 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 -10.799750328100000 0.0000000000000000 -13.387499809299999 0.0000000000000000 0.0000000000000000 -6.3245274318999991 0.0000000000000000 -18.275626303199999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.800 13.387 19.339 70.911 90.000 90.000 In UNIT-cell, number of atoms: 56 16 124 total: 196 Inverse Matrix is: -0.0000000000000000 -7.4696546348805334E-002 -0.0000000000000000 -9.2594733176200192E-002 0.0000000000000000 -0.0000000000000000 0.0000000000000000 2.5849749202219673E-002 -5.4717687011629441E-002 In SUPER-cell, number of atoms: 56 16 124 total: 196 POSCAR_STRCT atoms = 196 Accepted radius = 11 with 196 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/8cc086b9-fbdc-4937-b33b-820144e5f7cb/Y56P16O124/Dir_lammps ['Y', 'P', 'O'] elements: ['Y', 'P', 'O'] counts: [56, 16, 124] 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 = 8710.326740 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -18186.474500 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -5156.256628 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 8710.326740 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 1516.206254 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 20460.282520 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -10637.522310 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 4214.760315 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 23154.072640 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -3732.115004 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 28454.154180 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 8430.691480 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -8309.112479 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = -893.281700 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/8cc086b9-fbdc-4937-b33b-820144e5f7cb/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8cc086b9-fbdc-4937-b33b-820144e5f7cb/Y56P16O124/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 = 6637.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6616.5769334112774 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 23532.382500 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 6295.070290 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = -1551.255100 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8cc086b9-fbdc-4937-b33b-820144e5f7cb/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8cc086b9-fbdc-4937-b33b-820144e5f7cb/Y56P16O124/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 = 10817.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10785.021258874487 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 11865.672560 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -4522.188880 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8cc086b9-fbdc-4937-b33b-820144e5f7cb/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8cc086b9-fbdc-4937-b33b-820144e5f7cb/Y56P16O124/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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10407.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10400.790715111127 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -10101.560780 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -3138.265780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 863.544540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 7452.288900 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -5562.164378 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = -5095.509838 New scale = 1.0375000000000008 ============================== Iteration 4 Current scale = 1.0375000000000008 Pressure = 3007.938787 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/8cc086b9-fbdc-4937-b33b-820144e5f7cb/Y56P16O124/Dir_lammps ['Y', 'P', 'O'] elements: ['Y', 'P', 'O'] counts: [56, 16, 124] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/8cc086b9-fbdc-4937-b33b-820144e5f7cb/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8cc086b9-fbdc-4937-b33b-820144e5f7cb/Y56P16O124/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 2400 | 3 | 0 | 3 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2442.07 K Uncertainty = 9621.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2442.0652074198001 9610.7433976886223 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 0 3 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 5105.167826 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = -8169.740137 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 3 Current scale = 1.0425000000000009 Pressure = -4554.863119 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -1918.229380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -3101.802030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 2493.571330 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8cc086b9-fbdc-4937-b33b-820144e5f7cb/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8cc086b9-fbdc-4937-b33b-820144e5f7cb/Y56P16O124/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 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 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2599.45 K Uncertainty = 109.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.7816086905968 108.72862371024824 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.7816086905968 108.72862371024824 possibilities: current fit 0 2598.7816086905968 108.72862371024824 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 -8.540969 0.127780 991.074668 14.181133 -451.138676 -0.00000011 down 1.920e-08 1500/1 -8.472565 0.194879 1511.506590 14.446216 779.576071 -0.00000055 down 1.260e-07 2000/1 -8.365799 0.257317 1995.783915 14.926910 165.857294 -0.00000459 down 8.740e-09 2400/1 -8.288117 0.313152 2428.843400 15.274691 -4101.323694 -0.00000673 down 8.410e-09 2400/2 -8.297056 0.309227 2398.405105 15.181246 -1450.115318 -0.00000315 down 1.840e-07 2400/3 -8.291037 0.307625 2385.973660 15.259900 -2757.228040 -0.00000516 down 3.260e-07 2400/4 -8.299077 0.311298 2414.466765 15.206297 -2463.602464 -0.00000617 down 4.880e-09 2800/1 -8.124149 0.354900 2752.646750 16.184023 4078.469416 0.00000447 up 1.200e-05 2800/2 -8.109146 0.358169 2778.001070 16.273158 13668.399045 0.00000890 up 5.550e-05 2800/3 -8.094333 0.361851 2806.557385 16.567506 13608.883313 0.00000539 up 3.870e-05 2800/4 -8.100496 0.360969 2799.720345 16.671005 12929.195930 0.00000208 up 6.410e-05 500/1 -8.619079 0.064795 502.561127 13.882262 -204.081190 -0.00000020 down 5.360e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/8cc086b9-fbdc-4937-b33b-820144e5f7cb/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8cc086b9-fbdc-4937-b33b-820144e5f7cb/Y56P16O124/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 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 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2599.15 K Uncertainty = 109.07 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/8cc086b9-fbdc-4937-b33b-820144e5f7cb/Y56P16O124/Dir_lammps/cost_table.out Collected 40 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 40 Total wall time = 46:52:42 Total seconds = 168762 Total GPU hours = 46.88 ==================================== /projects/bhin/hqj/sluschi_auto/8cc086b9-fbdc-4937-b33b-820144e5f7cb/Y56P16O124/Dir_lammps ['Y', 'P', 'O'] elements: ['Y', 'P', 'O'] counts: [56, 16, 124] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/8cc086b9-fbdc-4937-b33b-820144e5f7cb/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8cc086b9-fbdc-4937-b33b-820144e5f7cb/Y56P16O124/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 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 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.50 K Uncertainty = 109.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.9326681424795 109.26096949452636 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.9326681424795 109.26096949452636 possibilities: current fit 0 2598.9326681424795 109.26096949452636 possibilities: === Find next job to run === 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 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: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 8883.323810 New scale = 1.0525000000000009 ============================== Iteration 2 Current scale = 1.0525000000000009 Pressure = -7136.992811 Step reduced to 0.005 New scale = 1.047500000000001 ============================== Iteration 3 Current scale = 1.047500000000001 Pressure = 2261.983150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = 434.920270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = 1544.354590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = 7956.718330 New scale = 1.057500000000001 ============================== Iteration 2 Current scale = 1.057500000000001 Pressure = -2480.550750 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: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = -4541.603737 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = -3847.905772 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = -396.466690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 === PBE correction === N rows with PBE energy = 8 MT_LMP = 2598.9326681424795 STD_LMP = 109.26096949452636 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.29905089 PBE_energy_eV_per_atom = -8.33675462 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.10952832 PBE_energy_eV_per_atom = -8.14715137 DH_LMP_raw_PBE = 0.18952258 eV/atom DH_LMP_PBE = 0.12031583 eV/atom DH_PBE = 0.12039651 eV/atom Cp_solid_PBE = 1.73016865e-04 eV/atom/K Cp_liquid_PBE = 1.73016865e-04 eV/atom/K Cp_avg_PBE = 1.73016865e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.18960325 eV/atom MT_PBE = 2600.67538383 K