==================================================================================================== 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) ==================================================================================================== *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 12.857662860000001 11.638655700000001 7.7591038000000001 0.0000000000000000 -7.7591038000000001 11.638655700000001 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.858 13.988 13.988 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 3 total: 5 Inverse Matrix is: 0.0000000000000000 5.9483475596558137E-002 -3.9655650397705425E-002 -0.0000000000000000 3.9655650397705425E-002 5.9483475596558137E-002 7.7774632208702968E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 39 39 117 total: 195 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps ['Ti', 'Pb', 'O'] elements: ['Ti', 'Pb', 'O'] counts: [39, 39, 117] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 17571.753680 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -9264.358600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 4398.738570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 16182.698793 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -10505.994778 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 2142.106530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 22805.364952 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 2655.131405 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 30598.613400 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 15895.847010 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = 7206.158550 New scale = 1.0500000000000003 ============================== Iteration 4 Current scale = 1.0500000000000003 Pressure = -3273.427300 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/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 = 7247.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7252.4827631330281 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 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -21052.586250 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -16298.001316 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -12843.670990 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 Pressure = -12282.895780 New scale = 1.0300000000000007 ============================== Iteration 5 Current scale = 1.0300000000000007 Pressure = -4709.091780 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/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 = 6971.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6960.3886726672454 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 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -9065.692855 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -6580.345170 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -1254.596105 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/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 = 6998.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 6976.2688674812662 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 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = -1557.439910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = 5430.505210 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = -7003.518140 Step reduced to 0.005 New scale = 1.0350000000000008 ============================== Iteration 3 Current scale = 1.0350000000000008 Pressure = -3091.548960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = -7911.984994 Step reduced to 0.005 New scale = 1.030000000000001 ============================== Iteration 2 Current scale = 1.030000000000001 Pressure = -4549.194040 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -8252.952470 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = -7655.543735 New scale = 1.0300000000000007 ============================== Iteration 3 Current scale = 1.0300000000000007 Pressure = -5377.891968 New scale = 1.0250000000000008 ============================== Iteration 4 Current scale = 1.0250000000000008 Pressure = 2548.248250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0250000000000008 ============================== Iteration 1 Current scale = 1.0250000000000008 Pressure = 17399.051224 New scale = 1.0350000000000008 ============================== Iteration 2 Current scale = 1.0350000000000008 Pressure = 2309.977280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 5239.360330 New scale = 1.0450000000000008 ============================== Iteration 2 Current scale = 1.0450000000000008 Pressure = 2048.106600 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 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 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1872.15 K Uncertainty = 5914.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1872.1514307600000 5876.7362309663413 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 1 3 4 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 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1875, 1875, 4 Adaptive temp step = 100 1875, 1875, 4 Adaptive temp step = 100 2000, 2000, 4 Adaptive temp step = 100 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 2395.996330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 5546.616630 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = 5684.480920 New scale = 1.0700000000000003 ============================== Iteration 3 Current scale = 1.0700000000000003 Pressure = -438.074460 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 = -5917.072857 Step reduced to 0.005 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps ['Ti', 'Pb', 'O'] elements: ['Ti', 'Pb', 'O'] counts: [39, 39, 117] 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 /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 6 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 | 3 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1850.93 K Uncertainty = 43.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1850.6566442000326 43.268477876097691 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 1 3 4 2000 0 3 3 === 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 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -9228.360460 Step reduced to 0.005 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = -4770.081170 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/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 = 1849.10 K Uncertainty = 37.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1849.0582083143731 36.838317037181938 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 1849.0582083143731 36.838317037181938 possibilities: current fit 0 1849.0582083143731 36.838317037181938 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 -7.463262 0.126870 984.032694 13.927696 -137.202293 0.00000077 up 3.440e-09 P1 (1) 1500/1 -7.367266 0.196518 1524.236505 14.577416 -7488.344225 -0.00000077 down 9.280e-08 P1 (1) 1750/1 -7.336956 0.224835 1743.871855 14.564070 -828.540466 -0.00000007 down 7.220e-08 P1 (1) 1750/2 -7.328685 0.225453 1748.663465 14.745149 -6656.571711 -0.00000165 down 2.130e-07 P1 (1) 1750/3 -7.318771 0.223855 1736.268290 14.750825 2189.126495 0.00000056 up 2.480e-07 P1 (1) 1750/4 -7.326416 0.224940 1744.688270 14.710704 -6447.118137 -0.00000144 down 9.440e-08 P1 (1) 1875/1 -7.253550 0.241428 1872.566985 16.546633 20299.679000 0.00000477 up 7.570e-06 P1 (1) 1875/2 -7.308479 0.241081 1869.875115 14.780512 2592.878448 0.00000302 up 1.540e-07 P1 (1) 1875/3 -7.257468 0.238870 1852.730665 16.368188 20885.453235 0.00000645 up 6.310e-06 P1 (1) 1875/4 -7.236225 0.237335 1840.821985 17.233422 24145.452555 0.00000664 up 9.610e-06 P1 (1) 2000/1 -7.217902 0.254915 1977.174525 17.294016 25296.431650 0.00000585 up 2.310e-05 P1 (1) 2000/2 -7.221430 0.257333 1995.933720 17.287818 29747.867250 0.00000451 up 1.540e-05 P1 (1) 2000/3 -7.209253 0.258333 2003.687185 18.729431 14586.819350 0.00000252 up 2.330e-05 P1 (1) 2000/4 -7.198489 0.254863 1976.775165 18.446426 14634.608030 0.00000291 up 3.140e-05 P1 (1) 500/1 -7.535685 0.064118 497.314340 13.608294 2584.948845 -0.00000011 down 5.460e-09 P4mm (99) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/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 = 1849.08 K Uncertainty = 37.02 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 55 Total wall time = 25:15:46 Total seconds = 90946 Total GPU hours = 25.26 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1849.0755289983383 STD_LMP = 37.021091955177276 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.32684005 PBE_energy_eV_per_atom = -7.33189188 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.24583453 PBE_energy_eV_per_atom = -7.23899928 DH_LMP_raw_PBE = 0.08100552 eV/atom DH_LMP_PBE = 0.05705199 eV/atom DH_PBE = 0.06893906 eV/atom Cp_solid_PBE = 1.69334474e-04 eV/atom/K Cp_liquid_PBE = 3.09736239e-04 eV/atom/K Cp_avg_PBE = 2.39535356e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.09289260 eV/atom MT_PBE = 2234.34005045 K