======================================================================================================= 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 10.180290823208948 5.0901454116044729 10.180290823208948 9.0000000000000003E-016 -10.180290823208948 5.0901454116044738 -2.9999999999999999E-016 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.180 11.382 11.382 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: -5.7893643277080449E-018 3.9291608358386299E-002 -7.8583216716772597E-002 -5.7893643277080449E-018 7.8583216716772597E-002 3.9291608358386292E-002 9.8229020895965732E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 40 80 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [40, 80] 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 = 37124.291000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -8934.372510 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 13586.116100 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 1773.349618 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 34171.503700 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -8037.769100 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 9873.422020 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = 1431.837680 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 34401.345900 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -10606.269990 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 9084.774010 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = 1873.734219 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 31472.734450 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -2552.339030 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/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 = 6622.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6628.4104505174892 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 31765.234300 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = 2368.514990 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/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 = 9745.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9764.3649036402585 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: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = 36692.231500 New scale = 1.0525000000000002 ============================== Iteration 2 Current scale = 1.0525000000000002 Pressure = 17828.565200 New scale = 1.0625000000000002 ============================== Iteration 3 Current scale = 1.0625000000000002 Pressure = -7250.125853 Step reduced to 0.005 New scale = 1.0575000000000003 ============================== Iteration 4 Current scale = 1.0575000000000003 Pressure = 23865.662800 Step reduced to 0.0025 New scale = 1.0600000000000003 ============================== Iteration 5 Current scale = 1.0600000000000003 Pressure = 13160.986353 New scale = 1.0625000000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/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 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14297.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14237.322798624187 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = 20630.879930 New scale = 1.0525000000000002 ============================== Iteration 2 Current scale = 1.0525000000000002 Pressure = -2062.332030 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14347.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14359.971489285957 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = -2086.201110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = 5158.758896 New scale = 1.0525000000000002 ============================== Iteration 2 Current scale = 1.0525000000000002 Pressure = -6874.183827 Step reduced to 0.005 New scale = 1.0475000000000003 ============================== Iteration 3 Current scale = 1.0475000000000003 Pressure = -3083.051310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -9042.139330 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 11158.287240 Step reduced to 0.0025 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = -424.730410 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 6436.056810 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = 259.593900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = -7457.004170 Step reduced to 0.005 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = -4688.064600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 3955.063550 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.91 K Uncertainty = 106.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.6994041848607 106.48697231145837 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.6994041848607 106.48697231145837 possibilities: current fit 0 2997.6994041848607 106.48697231145837 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 -9.317777 0.128706 999.879135 12.185799 -1721.224851 -0.00000056 down 9.280e-09 P1 (1) 1500/1 -9.230220 0.191462 1487.408720 12.403421 4583.063552 -0.00000010 down 6.560e-08 P1 (1) 2000/1 -9.162554 0.258210 2005.955060 12.649839 1298.384535 -0.00000331 down 9.240e-08 P1 (1) 2800/1 -8.951254 0.358571 2785.632750 13.448672 782.416890 0.00000376 up 8.130e-08 P1 (1) 2800/2 -8.935694 0.356515 2769.658325 13.533364 -6139.487921 0.00000547 up 4.040e-07 P1 (1) 2800/3 -8.963190 0.362773 2818.277340 13.460835 -5103.157615 -0.00000260 down 6.650e-08 P1 (1) 2800/4 -8.944699 0.358627 2786.069690 13.463106 -3916.744234 0.00000419 up 1.090e-07 P1 (1) 3200/1 -8.803440 0.410692 3190.544715 14.329099 30298.581010 0.00001067 up 8.680e-06 P1 (1) 3200/2 -8.786179 0.411905 3199.969380 14.415288 39230.797850 0.00001032 up 4.610e-05 P1 (1) 3200/3 -8.812965 0.410628 3190.049795 14.124321 31788.806130 0.00000996 up 1.670e-05 P1 (1) 3200/4 -8.781731 0.413954 3215.890630 15.232042 25825.931180 0.00000526 up 4.860e-05 P1 (1) 3600/1 -8.682797 0.454050 3527.379625 15.508518 26143.058905 0.00000835 up 8.590e-05 P1 (1) 500/1 -9.386061 0.063652 494.493704 11.946187 -501.089061 0.00000008 up 9.040e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.94 K Uncertainty = 106.83 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/cost_table.out Collected 48 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 48 Total wall time = 20:31:42 Total seconds = 73902 Total GPU hours = 20.53 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2997.9428622194932 STD_LMP = 106.82824322751287 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.94626833 PBE_energy_eV_per_atom = -9.04213347 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.76977750 PBE_energy_eV_per_atom = -8.87058190 DH_LMP_raw_PBE = 0.17649083 eV/atom DH_LMP_PBE = 0.10339047 eV/atom DH_PBE = 0.09845120 eV/atom Cp_solid_PBE = 1.86591412e-04 eV/atom/K Cp_liquid_PBE = 1.78910417e-04 eV/atom/K Cp_avg_PBE = 1.82750914e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.17155157 eV/atom MT_PBE = 2854.72234198 K