======================================================================================================= 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 18.210265076361043 0.0000000000000000 12.459909935250243 0.0000000000000000 -0.30571575921330391 2.0738411268975034 0.0000000000000000 -13.172999637065301 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 18.210 12.464 13.335 79.648 90.000 90.000 In UNIT-cell, number of atoms: 28 12 72 total: 112 Inverse Matrix is: 0.0000000000000000 8.0568616317919367E-002 -1.8698167756030894E-003 5.4914082568633858E-002 -0.0000000000000000 0.0000000000000000 0.0000000000000000 1.2684013866301925E-002 -7.6207221634195216E-002 In SUPER-cell, number of atoms: 56 24 144 total: 224 POSCAR_STRCT atoms = 224 Accepted radius = 11 with 224 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/Dir_lammps ['Y', 'P', 'O'] elements: ['Y', 'P', 'O'] counts: [56, 24, 144] 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 = 6713.099763 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -20269.098600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -6206.295277 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 6713.119256 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 398.384680 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 = 11595.673000 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -16450.421740 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -1953.594163 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 = 9611.269230 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -15119.341250 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -2302.017537 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 14408.166650 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = -2693.032480 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/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 = 6643.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6614.2244674765907 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: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 43464.027410 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 18252.971000 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = 14475.242580 New scale = 1.0525000000000004 ============================== Iteration 4 Current scale = 1.0525000000000004 Pressure = 1937.299070 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/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 = 10808.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10832.590603246870 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: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 26540.718000 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 13063.034430 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -10600.536860 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = -2975.669290 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/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 = 10442.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10421.465293411240 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: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -5561.862911 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = 4367.040774 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 1013.273806 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 2829.404541 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 = 4251.969130 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 = -662.074870 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 = -142.600260 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/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 = 2598.47 K Uncertainty = 109.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.5873921502380 108.75983602882546 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 2598.5873921502380 108.75983602882546 possibilities: current fit 0 2598.5873921502380 108.75983602882546 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 -8.423046 0.129212 1001.866911 13.814249 -1032.740686 -0.00000018 down 2.300e-07 P1 (1) 1500/1 -8.333429 0.191658 1486.051450 14.071995 1516.134697 0.00000046 up 4.330e-07 P1 (1) 2000/1 -8.236654 0.260189 2017.413760 14.447683 -446.331930 -0.00000140 down 6.020e-09 P1 (1) 2400/1 -8.105982 0.304864 2363.810610 15.324907 4849.024850 0.00000162 up 2.450e-06 P1 (1) 2400/2 -8.149938 0.312907 2426.173165 15.010105 -7534.769117 -0.00000433 down 6.420e-07 P1 (1) 2400/3 -8.147068 0.308487 2391.901945 14.994649 -5813.783677 -0.00000243 down 4.800e-07 P1 (1) 2400/4 -8.133691 0.309224 2397.611610 15.256165 -2403.351468 -0.00000047 down 7.980e-07 P1 (1) 2800/1 -7.978115 0.360094 2792.043675 16.662242 10649.036472 0.00000244 up 2.290e-05 P1 (1) 2800/2 -7.970359 0.363062 2815.051425 16.648022 11301.726545 0.00000647 up 3.250e-05 P1 (1) 2800/3 -7.980027 0.359661 2788.681880 16.587163 9651.497327 0.00000427 up 3.310e-05 P1 (1) 2800/4 -7.979114 0.364188 2823.785095 16.795911 8878.557270 -0.00000059 down 1.300e-05 P1 (1) 500/1 -8.493446 0.064489 500.021650 13.624065 -1070.528095 0.00000005 up 1.220e-07 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/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 = 2598.84 K Uncertainty = 109.22 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8e7c2ae1-5df6-4ba7-a198-ffbe5cec5003/Y28P12O72/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 = 29:45:11 Total seconds = 107111 Total GPU hours = 29.75 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2598.841205197443 STD_LMP = 109.21505622554191 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.13826133 PBE_energy_eV_per_atom = -8.17104851 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.97571696 PBE_energy_eV_per_atom = -8.01119870 DH_LMP_raw_PBE = 0.16254436 eV/atom DH_LMP_PBE = 0.08789178 eV/atom DH_PBE = 0.08519723 eV/atom Cp_solid_PBE = 1.86631448e-04 eV/atom/K Cp_liquid_PBE = 1.86631448e-04 eV/atom/K Cp_avg_PBE = 1.86631448e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.15984981 eV/atom MT_PBE = 2519.16682754 K