======================================================================================================= 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 -8.1138739499999986 6.6224210900000005 7.0779700300000004 4.8959164900000003 6.6810236100000004 -7.0779700300000004 4.8959164900000003 6.6810236100000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.473 10.895 10.895 81.030 87.730 87.730 In UNIT-cell, number of atoms: 4 4 16 total: 24 Inverse Matrix is: 0.0000000000000000 7.0641723245612562E-002 -7.0641723245612562E-002 -7.7119756231709177E-002 3.8221650598577198E-002 3.8221650598577198E-002 5.6514077524657209E-002 4.6829648991377766E-002 4.6829648991377766E-002 In SUPER-cell, number of atoms: 16 16 64 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/Dir_lammps ['La', 'P', 'O'] elements: ['La', 'P', 'O'] counts: [16, 16, 64] 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 = 13847.646010 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -14171.525900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -691.099098 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 = 13640.136050 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -12912.847509 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 12.466510 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 = 17874.950480 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -6298.771541 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 3419.467631 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 25486.992860 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 8842.274800 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -8349.580950 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = 3802.579940 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/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 = 6631.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6633.7205063492192 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 59051.969000 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 45405.520100 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = 31222.017900 New scale = 1.0600000000000005 ============================== Iteration 4 Current scale = 1.0600000000000005 Pressure = 15651.221360 New scale = 1.0700000000000005 ============================== Iteration 5 Current scale = 1.0700000000000005 Pressure = 20323.612600 New scale = 1.0800000000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/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 = 10823.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10827.194778470883 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 25796.735910 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 22305.124770 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -2152.388210 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/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 = 10422.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10431.219593974705 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: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 11057.286200 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = -14092.126530 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = -783.112200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -185.414190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 14109.006700 New scale = 1.0650000000000006 ============================== Iteration 2 Current scale = 1.0650000000000006 Pressure = -3246.719370 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: 1.0800000000000005 ============================== Iteration 1 Current scale = 1.0800000000000005 Pressure = -662.644940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0800000000000005 ============================== Iteration 1 Current scale = 1.0800000000000005 Pressure = 10879.292400 New scale = 1.0900000000000005 ============================== Iteration 2 Current scale = 1.0900000000000005 Pressure = -6866.916290 Step reduced to 0.005 New scale = 1.0850000000000006 ============================== Iteration 3 Current scale = 1.0850000000000006 Pressure = 1587.057520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0850000000000006 ============================== Iteration 1 Current scale = 1.0850000000000006 Pressure = 9857.495940 New scale = 1.0950000000000006 ============================== Iteration 2 Current scale = 1.0950000000000006 Pressure = -14884.770290 Step reduced to 0.005 New scale = 1.0900000000000007 ============================== Iteration 3 Current scale = 1.0900000000000007 Pressure = -201.838930 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 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 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2202.78 K Uncertainty = 318.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2201.4027223292874 317.73318996543634 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 3 4 2800 0 4 4 === 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 next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 12096.599240 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -9606.234938 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -8921.915152 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = -2700.331060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = 7023.671694 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = -13854.772623 Step reduced to 0.005 New scale = 1.0350000000000008 ============================== Iteration 3 Current scale = 1.0350000000000008 Pressure = -9401.534920 New scale = 1.030000000000001 ============================== Iteration 4 Current scale = 1.030000000000001 Pressure = -6400.821963 New scale = 1.025000000000001 ============================== Iteration 5 Current scale = 1.025000000000001 Pressure = 20361.619900 Step reduced to 0.0025 New scale = 1.027500000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.027500000000001 ============================== Iteration 1 Current scale = 1.027500000000001 Pressure = 5389.229930 New scale = 1.037500000000001 ============================== Iteration 2 Current scale = 1.037500000000001 Pressure = -2787.043776 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/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 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2318.92 K Uncertainty = 112.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2318.9485668877128 112.64409803236491 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 4 4 current fit 1 2318.9485668877128 112.64409803236491 possibilities: current fit 0 2318.9485668877128 112.64409803236491 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 -7.932776 0.128341 998.088359 13.604377 -878.389252 0.00000046 up 4.610e-08 1500/1 -7.856639 0.194773 1514.721240 14.010556 -5134.947658 0.00000028 up 3.590e-08 2000/1 -7.741339 0.254509 1979.274090 14.587103 -3836.196007 0.00000124 up 1.070e-07 2000/2 -7.773978 0.260059 2022.437085 14.396152 -3097.950592 -0.00000079 down 3.330e-07 2000/3 -7.738325 0.257859 2005.327375 14.674910 -5142.222536 0.00000079 up 4.010e-07 2000/4 -7.702995 0.259057 2014.642080 14.982012 -1852.773991 0.00000227 up 2.180e-07 2400/1 -7.665854 0.302959 2356.063230 15.048675 -3323.198449 0.00000210 up 1.570e-07 2400/2 -7.581650 0.307177 2388.863565 16.521974 8393.871980 0.00000346 up 9.720e-06 2400/3 -7.557395 0.306986 2387.379210 16.884740 14420.619680 0.00000488 up 2.740e-05 2400/4 -7.556758 0.309095 2403.781420 17.202679 4172.993448 -0.00000001 down 1.290e-05 2800/1 -7.468847 0.359143 2792.994680 17.840573 12117.670309 -0.00000049 down 2.100e-05 2800/2 -7.448352 0.356898 2775.535225 17.932070 11702.037335 0.00000510 up 2.080e-05 2800/3 -7.437780 0.354785 2759.102710 18.126648 12294.899261 0.00000625 up 6.000e-05 2800/4 -7.454124 0.356066 2769.070810 18.026855 6709.870065 -0.00000026 down 3.860e-05 500/1 -8.003262 0.064916 504.844633 13.338465 -1028.975991 -0.00000048 down 1.860e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/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 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2319.18 K Uncertainty = 112.25 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/Dir_lammps/cost_table.out Collected 60 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 60 Total wall time = 11:25:27 Total seconds = 41127 Total GPU hours = 11.42 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2319.177834230519 STD_LMP = 112.2494162237088 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.72242562 PBE_energy_eV_per_atom = -7.72604876 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.55762448 PBE_energy_eV_per_atom = -7.56327517 DH_LMP_raw_PBE = 0.16480115 eV/atom DH_LMP_PBE = 0.09608284 eV/atom DH_PBE = 0.09405529 eV/atom Cp_solid_PBE = 1.85382627e-04 eV/atom/K Cp_liquid_PBE = 2.44106771e-04 eV/atom/K Cp_avg_PBE = 2.14744699e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.16277359 eV/atom MT_PBE = 2270.23819841 K