======================================================================================================= 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: -2.1387339999999995 -6.5248230000000005 8.8321559999999995 -4.3664310000000004 8.8681479999999997 4.5258560000000001 -10.838013000000000 -2.2099760000000002 -4.4678780000000007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.187 10.872 11.929 86.683 90.799 94.032 In UNIT-cell, number of atoms: 4 4 total: 8 Inverse Matrix is: -2.0500890108437208E-002 -3.3686896177305012E-002 -7.4650449444234435E-002 -4.7452777072599941E-002 7.2867057670258639E-002 -1.9992604896360171E-002 7.3202180536400055E-002 4.5673711336208032E-002 -3.2846528367405273E-002 In SUPER-cell, number of atoms: 68 68 total: 136 POSCAR_STRCT atoms = 136 Accepted radius = 11 with 136 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps ['Fe', 'O'] elements: ['Fe', 'O'] counts: [68, 68] solid atom IDs: 1:136 liquid atom IDs: 137:272 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 = 17888.605200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -28807.074100 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -5965.025690 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 17888.605200 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 5842.926320 New scale = 1.0050000000000001 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 = 24237.040200 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -17091.199150 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 3010.081317 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 = 76361.502800 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 47271.008300 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 21331.100840 New scale = 1.0400000000000003 ============================== Iteration 4 Current scale = 1.0400000000000003 Pressure = 2681.259840 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 33384.052000 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 16544.138900 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = 4422.581380 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7250.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7262.8055805805861 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -18997.270730 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -15359.467782 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -4151.475420 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6974.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6953.2628096299404 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -3496.994050 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/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 1750 | 1 | 0 | 1 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1793.55 K Uncertainty = 6985.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 6983.9987892391900 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -9997.314390 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = 1271.999129 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 6384.781510 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -2249.048000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -5057.123850 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = -514.248878 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -6120.480510 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 2102.436980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 5382.752600 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = -11377.134620 Step reduced to 0.005 New scale = 1.0600000000000005 ============================== Iteration 3 Current scale = 1.0600000000000005 Pressure = -3870.714420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = -1354.906410 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps ['Fe', 'O'] elements: ['Fe', 'O'] counts: [68, 68] solid atom IDs: 1:136 liquid atom IDs: 137:272 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/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps/summary.out Collected 11 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 1 | 2 | 3 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1874.10 K Uncertainty = 6096.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1874.0992447305002 6101.3754326373255 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 1 2 3 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = 4560.253840 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -1686.909870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 7689.880982 New scale = 1.0700000000000003 ============================== Iteration 2 Current scale = 1.0700000000000003 Pressure = -3510.730350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -10896.241100 Step reduced to 0.005 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = -3805.234916 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 1 | 3 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1849.14 K Uncertainty = 36.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1848.9867460062155 36.954786834557432 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 1 3 4 2000 0 4 4 current fit 1 1848.9867460062155 36.954786834557432 possibilities: current fit 0 1848.9867460062155 36.954786834557432 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 -6.493160 0.128763 999.828360 11.236460 4595.411641 -0.00000128 down 7.450e-08 1500/1 -6.371261 0.195106 1514.974015 11.863582 6936.390894 -0.00000415 down 1.040e-06 1750/1 -6.304010 0.225858 1753.760600 12.447307 -7477.292390 -0.00000692 down 1.290e-06 1750/2 -6.325511 0.228231 1772.185045 12.203449 664.179513 -0.00000540 down 6.020e-07 1750/3 -6.314213 0.226440 1758.282625 12.275173 -3972.575453 -0.00000942 down 9.130e-07 1750/4 -6.305466 0.228444 1773.839760 12.413485 -7504.059860 -0.00000881 down 1.410e-06 1875/1 -6.142518 0.242659 1884.222200 14.399584 8144.061250 0.00000478 up 3.510e-05 1875/2 -6.282774 0.243682 1892.158885 12.501796 -2681.315108 -0.00000756 down 1.500e-06 1875/3 -6.158049 0.241860 1878.016305 13.609069 26433.269650 0.00001006 up 4.160e-05 1875/4 -6.147856 0.239311 1858.225435 14.166199 13459.427805 0.00000669 up 3.360e-05 2000/1 -6.119838 0.255742 1985.806905 14.305429 12925.038677 0.00000701 up 4.830e-05 2000/2 -6.110880 0.254969 1979.805605 14.742593 7304.999489 0.00000452 up 4.350e-05 2000/3 -6.121726 0.257241 1997.449165 14.413493 16240.504400 0.00000459 up 6.890e-05 2000/4 -6.127256 0.259589 2015.674915 14.177237 14000.610877 0.00000512 up 5.560e-05 500/1 -6.557191 0.064517 500.969169 11.125002 1173.437346 -0.00000002 down 4.330e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 1 | 3 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1849.25 K Uncertainty = 37.15 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps/cost_table.out Collected 51 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 51 Total wall time = 46:43:50 Total seconds = 168230 Total GPU hours = 46.73 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1849.25327443279 STD_LMP = 37.145751600905655 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.31395662 PBE_energy_eV_per_atom = -6.68007227 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.14608125 PBE_energy_eV_per_atom = -6.68940670 DH_LMP_raw_PBE = 0.16787537 eV/atom DH_LMP_PBE = 0.14621862 eV/atom DH_PBE = -0.03099117 eV/atom Cp_solid_PBE = 2.03143738e-04 eV/atom/K Cp_liquid_PBE = 2.29991176e-04 eV/atom/K Cp_avg_PBE = 2.16567457e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = -0.00933443 eV/atom MT_PBE = -391.95096846 K