======================================================================================================= 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 -10.934900695530416 1.8000000000000001E-015 10.934900695530416 5.9999999999999999E-016 10.934900695530416 0.0000000000000000 5.9999999999999999E-016 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.935 10.935 10.935 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 6 total: 10 Inverse Matrix is: 5.0178949331118816E-018 -0.0000000000000000 9.1450304656972778E-002 5.0178949331118809E-018 9.1450304656972778E-002 -1.5053684799335644E-017 -9.1450304656972778E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 32 48 total: 80 POSCAR_STRCT atoms = 80 Accepted radius = 11 with 80 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/Dir_lammps ['La', 'O'] elements: ['La', 'O'] counts: [32, 48] solid atom IDs: 1:80 liquid atom IDs: 81:160 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 = 49157.900000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 24533.133650 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 5263.609070 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -12320.629038 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 5 Current scale = 1.0250000000000001 Pressure = -5125.376224 New scale = 1.0200000000000002 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 16504.099400 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 616.436494 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 13467.237160 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -5497.682190 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = 10149.481200 Step reduced to 0.0025 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = 3059.049780 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 19767.230000 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 8789.134830 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = -75.660260 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/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 = 6636.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6632.7458837882914 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: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 8564.993130 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = -1645.561840 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/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 = 10809.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10794.228271884531 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: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = -2025.129183 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/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 = 10844.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10859.580360372494 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: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = -1793.664205 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 96.421270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = -5815.106460 Step reduced to 0.005 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = -3689.882480 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: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 4904.299023 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 8145.955900 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = -5918.923300 Step reduced to 0.005 New scale = 1.0625000000000004 ============================== Iteration 3 Current scale = 1.0625000000000004 Pressure = -1271.372410 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = -6526.684552 Step reduced to 0.005 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = 1041.830630 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/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 = 2197.35 K Uncertainty = 107.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.6670028472827 107.49952458352159 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 2197.6670028472827 107.49952458352159 possibilities: current fit 0 2197.6670028472827 107.49952458352159 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 -8.221458 0.127313 991.132633 19.369435 3180.253913 -0.00000230 down 9.620e-08 P1 (1) 1500/1 -8.175765 0.195518 1522.109460 19.566255 1863.035195 -0.00000943 down 4.480e-08 P1 (1) 2000/1 -7.988354 0.256685 1998.288405 21.034963 -10293.456110 -0.00001619 down 1.350e-06 P1 (1) 2000/2 -8.020983 0.253188 1971.066980 20.292637 2618.341253 -0.00000707 down 6.820e-08 P1 (1) 2000/3 -7.989265 0.256124 1993.926400 20.996399 -11287.834397 -0.00001145 down 1.880e-06 P1 (1) 2000/4 -8.039477 0.259557 2020.653225 20.507333 -7154.192265 -0.00001369 down 1.640e-08 P1 (1) 2400/1 -7.808694 0.308810 2404.085390 21.876979 -2963.237788 0.00000225 up 1.520e-05 P1 (1) 2400/2 -7.821050 0.306101 2382.992780 21.589690 -3685.505891 0.00000153 up 1.740e-05 P1 (1) 2400/3 -7.838066 0.304621 2371.469930 21.720908 1966.862346 0.00000231 up 2.920e-05 P1 (1) 2400/4 -7.808877 0.310136 2414.406300 21.791248 2144.951305 0.00000814 up 2.460e-05 P1 (1) 2800/1 -7.730347 0.365408 2844.697225 22.374821 2086.881435 0.00000038 up 7.780e-05 P1 (1) 500/1 -8.280336 0.064366 501.089195 19.192979 -1531.266833 -0.00000172 down 3.140e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/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 = 2197.52 K Uncertainty = 107.35 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/Dir_lammps/cost_table.out Collected 39 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 39 Total wall time = 7:40:23 Total seconds = 27623 Total GPU hours = 7.67 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2197.5179476416442 STD_LMP = 107.34681699197414 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.00905766 PBE_energy_eV_per_atom = -7.99630882 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.81007875 PBE_energy_eV_per_atom = -7.79982389 DH_LMP_raw_PBE = 0.19897891 eV/atom DH_LMP_PBE = 0.12365758 eV/atom DH_PBE = 0.12116360 eV/atom Cp_solid_PBE = 1.71266031e-04 eV/atom/K Cp_liquid_PBE = 2.05340625e-04 eV/atom/K Cp_avg_PBE = 1.88303328e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.19648493 eV/atom MT_PBE = 2153.19754718 K