======================================================================================================= 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 -10.797829260000000 -6.2341274700000007 8.8163902800000002 0.0000000000000000 8.3121739800000007 5.8775935200000005 -2.0400000000364571E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.798 10.798 10.180 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -1.5152625779434516E-008 -5.3469106537282464E-002 8.0203659805923699E-002 -1.0714521205860556E-008 7.5616749368719052E-002 5.6712534598756872E-002 -9.2611206930678952E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 36 72 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [36, 72] 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 = 22978.046600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -24783.506190 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -3114.204904 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 26605.756080 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -23960.714090 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 1716.683040 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 37528.673000 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -12216.023167 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 13210.184730 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 516.723492 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 = 29698.892400 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -10799.561276 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = 8050.807100 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = 790.809770 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/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 = 6628.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6611.3491496836259 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 33778.622300 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -1160.225750 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/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 = 9719.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9739.9856281783414 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 45858.074900 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 10261.991090 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = -4826.141010 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12768.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12764.924286244936 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 9505.031500 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = 12101.016800 New scale = 1.0750000000000004 ============================== Iteration 3 Current scale = 1.0750000000000004 Pressure = 5067.849410 New scale = 1.0850000000000004 ============================== Iteration 4 Current scale = 1.0850000000000004 Pressure = -14397.458390 Step reduced to 0.005 New scale = 1.0800000000000005 ============================== Iteration 5 Current scale = 1.0800000000000005 Pressure = -13834.349003 New scale = 1.0750000000000006 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/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 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17737.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17740.089840725010 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = -17029.266710 Step reduced to 0.005 New scale = 1.0700000000000007 ============================== Iteration 2 Current scale = 1.0700000000000007 Pressure = -9371.948900 New scale = 1.0650000000000008 ============================== Iteration 3 Current scale = 1.0650000000000008 Pressure = -22737.733640 New scale = 1.060000000000001 ============================== Iteration 4 Current scale = 1.060000000000001 Pressure = -1825.150147 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17682.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17784.587325265122 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -8278.818970 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -4469.866520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 1850.518821 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 3378.123120 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.060000000000001 ============================== Iteration 1 Current scale = 1.060000000000001 Pressure = -2125.571436 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.060000000000001 ============================== Iteration 1 Current scale = 1.060000000000001 Pressure = 4681.611500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.060000000000001 ============================== Iteration 1 Current scale = 1.060000000000001 Pressure = 2845.367320 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 5 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 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.60 K Uncertainty = 105.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3797.7617825842613 105.59438948880931 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0 4 4 4400 0 1 1 current fit 1 3797.7617825842613 105.59438948880931 possibilities: current fit 0 3797.7617825842613 105.59438948880931 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 -9.956778 0.128687 1000.193278 11.656464 607.728015 -0.00000023 down 3.660e-08 1500/1 -9.883654 0.191587 1489.077555 11.861255 3931.071264 0.00000051 up 4.140e-08 2000/1 -9.808604 0.259740 2018.783900 12.088917 -769.653127 -0.00000400 down 3.860e-08 P1 (1) 2800/1 -9.636244 0.361239 2807.661520 12.598928 2447.254479 -0.00000161 down 1.320e-07 P1 (1) 3600/1 -9.412720 0.465100 3614.909340 13.351934 -4351.990550 0.00000293 up 8.340e-07 P1 (1) 3600/2 -9.402429 0.457932 3559.192290 13.349102 2640.877985 0.00000764 up 1.780e-07 P1 (1) 3600/3 -9.405044 0.460712 3580.797175 13.379241 3472.628336 0.00000732 up 1.060e-06 P1 (1) 3600/4 -9.407049 0.459514 3571.492780 13.299476 -1717.809565 0.00000470 up 9.410e-07 P1 (1) 4000/1 -9.224918 0.517626 4023.156185 14.730136 18917.518295 0.00000414 up 4.990e-05 P1 (1) 4000/2 -9.235029 0.509581 3960.630335 14.276770 39328.630200 0.00001434 up 5.740e-05 P1 (1) 4000/3 -9.214890 0.515759 4008.645770 14.874267 11703.338675 0.00000847 up 7.390e-05 P1 (1) 4000/4 -9.214884 0.509220 3957.817045 14.728415 25189.295024 0.00000837 up 4.820e-05 P1 (1) 4400/1 -9.113431 0.560817 4358.848285 15.321008 12924.027090 0.00001201 up 6.020e-05 P1 (1) 500/1 -10.026852 0.065082 505.837122 11.458197 395.683421 0.00000001 up 1.480e-08 ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 5 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 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.83 K Uncertainty = 105.60 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 49 Total wall time = 11:05:28 Total seconds = 39928 Total GPU hours = 11.09 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3797.825251795356 STD_LMP = 105.59718116980696 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.39184838 PBE_energy_eV_per_atom = -8.94286781 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.23299954 PBE_energy_eV_per_atom = -8.81216515 DH_LMP_raw_PBE = 0.15884884 eV/atom DH_LMP_PBE = 0.05648826 eV/atom DH_PBE = 0.02834208 eV/atom Cp_solid_PBE = 2.01300588e-04 eV/atom/K Cp_liquid_PBE = 3.10502315e-04 eV/atom/K Cp_avg_PBE = 2.55901451e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.13070266 eV/atom MT_PBE = 1905.49773494 K