======================================================================================================= 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 7.7591038000000001 -8.5717752399999991 0.0000000000000000 7.7591038000000001 8.5717752399999991 11.638655700000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.562 11.562 11.639 90.000 90.000 95.698 In UNIT-cell, number of atoms: 1 1 3 total: 5 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.5920575861695089E-002 6.4440431896271314E-002 6.4440431896271314E-002 -0.0000000000000000 -5.8330974156527236E-002 5.8330974156527236E-002 0.0000000000000000 In SUPER-cell, number of atoms: 24 24 72 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps ['Ti', 'Pb', 'O'] elements: ['Ti', 'Pb', 'O'] counts: [24, 24, 72] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = 22693.635100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -2588.732499 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 7303.312064 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -10022.492493 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = -526.885703 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 = 60690.503300 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 44592.497200 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 22810.738100 New scale = 1.0450000000000002 ============================== Iteration 4 Current scale = 1.0450000000000002 Pressure = 18040.939930 New scale = 1.0550000000000002 ============================== Iteration 5 Current scale = 1.0550000000000002 Pressure = 3224.868870 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 25583.051700 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = 15382.367190 New scale = 1.0750000000000002 ============================== Iteration 3 Current scale = 1.0750000000000002 Pressure = 12236.133200 New scale = 1.0850000000000002 ============================== Iteration 4 Current scale = 1.0850000000000002 Pressure = 909.189800 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/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 = 7229.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7261.8826176058701 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: 1.0850000000000002 ============================== Iteration 1 Current scale = 1.0850000000000002 Pressure = -18.510990 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7271.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7283.8432971286866 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 13017.007180 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = -3535.193550 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 0 | 1 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1538.83 K Uncertainty = 7287.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1538.8273520000000 7274.1191348095945 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 0 1 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 8247.432740 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = -1712.133950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 255.263695 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 3656.152320 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 3313.433300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 6099.793700 New scale = 1.0750000000000002 ============================== Iteration 2 Current scale = 1.0750000000000002 Pressure = -4411.568660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0750000000000002 ============================== Iteration 1 Current scale = 1.0750000000000002 Pressure = -364.340700 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 3 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1244.25 K Uncertainty = 275.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1244.9135315508538 273.35814478992859 500 1 0 1 1000 1 0 1 1500 1 3 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 27303.207760 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 13640.996310 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 6755.870540 New scale = 1.0450000000000002 ============================== Iteration 4 Current scale = 1.0450000000000002 Pressure = -15629.808240 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 5 Current scale = 1.0400000000000003 Pressure = 1529.823378 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 1 | 3 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1364.39 K Uncertainty = 170.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1364.0363918351929 170.30889219961975 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 1 3 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -11849.358531 Step reduced to 0.005 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = -10204.636150 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = -8117.198935 New scale = 1.0500000000000005 ============================== Iteration 4 Current scale = 1.0500000000000005 Pressure = 2415.355480 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 1 | 0 | 1 1500 | 1 | 3 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1431.90 K Uncertainty = 94.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1431.3363734156615 94.844018635020049 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 1 3 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 5200.911660 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = -3590.206310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = -5675.427920 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = 1271.436750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 1411.419200 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 2 | 2 | 4 1500 | 1 | 3 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1320.71 K Uncertainty = 163.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1321.3250848351008 162.48034191543852 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 2 2 4 1500 1 3 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -1349.872710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -3810.254170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -2835.369065 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 2 | 2 | 4 1500 | 1 | 3 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1396.61 K Uncertainty = 56.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1396.5056861006119 56.015229405645336 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 2 2 4 1500 1 3 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 current fit 1 1396.5056861006119 56.015229405645336 possibilities: current fit 1 1396.5844609349042 56.453668576943237 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 -7.461273 0.127255 988.603574 13.897792 -435.086163 0.00000007 up 1.310e-08 P1 (1) 1250/1 -7.389536 0.159848 1241.814330 15.313918 4488.837049 -0.00000195 down 3.700e-08 P1 (1) 1250/2 -7.368969 0.159899 1242.208485 15.650628 210.945919 0.00000252 up 1.440e-06 P1 (1) 1250/3 -7.384939 0.158860 1234.134800 14.717740 5464.940772 -0.00000046 down 2.120e-06 P1 (1) 1250/4 -7.370455 0.161036 1251.043425 16.213215 3591.042627 0.00000015 up 1.420e-06 P1 (1) 1375/1 -7.338663 0.176772 1373.292520 17.157912 4978.410763 0.00000323 up 2.010e-06 P1 (1) 1375/2 -7.327781 0.177269 1377.153500 17.714916 11856.425840 0.00000148 up 9.630e-06 P1 (1) 1375/3 -7.323445 0.177624 1379.909065 17.655654 13566.290375 0.00000298 up 6.900e-06 P1 (1) 1375/4 -7.336386 0.175514 1363.514005 17.340526 12461.097515 0.00000144 up 2.320e-06 P1 (1) 1500/1 -7.300376 0.191470 1487.473635 17.939755 13759.615027 0.00000212 up 2.330e-06 P1 (1) 1500/2 -7.303472 0.192973 1499.151850 18.179433 13138.592215 0.00000080 up 1.230e-05 P1 (1) 1500/3 -7.300150 0.193124 1500.325990 18.281122 7977.834600 0.00000085 up 7.800e-06 P1 (1) 1500/4 -7.306291 0.194578 1511.622545 18.425372 10774.639440 -0.00000043 down 1.100e-05 P1 (1) 1625/1 -7.274290 0.207451 1611.627755 18.587455 10578.565059 0.00000382 up 1.430e-05 P1 (1) 1625/2 -7.277964 0.207821 1614.497425 18.479536 8069.878670 0.00000173 up 1.330e-05 P1 (1) 1625/3 -7.279237 0.211433 1642.557095 18.843549 6827.460400 -0.00000082 down 6.460e-06 P1 (1) 1625/4 -7.278165 0.207572 1612.563985 18.830284 6577.216952 0.00000238 up 1.120e-05 P1 (1) 1750/1 -7.256448 0.224184 1741.621985 19.321167 9663.607273 0.00000099 up 2.550e-05 P1 (1) 2000/1 -7.193735 0.253755 1971.344785 19.384816 10721.030430 0.00000271 up 2.890e-05 P1 (1) 500/1 -7.517503 0.064862 503.891888 13.706164 1200.116172 -0.00000013 down 2.100e-07 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 2 | 2 | 4 1500 | 1 | 3 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1396.58 K Uncertainty = 56.41 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/cost_table.out Collected 62 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 20 Total log files (incl. subruns) = 62 Total wall time = 23:58:43 Total seconds = 86323 Total GPU hours = 23.98 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1396.582062295327 STD_LMP = 56.412498401362676 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.35314762 PBE_energy_eV_per_atom = -7.34554985 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.31734425 PBE_energy_eV_per_atom = -7.30556253 DH_LMP_raw_PBE = 0.03580337 eV/atom DH_LMP_PBE = 0.00801432 eV/atom DH_PBE = 0.01219826 eV/atom Cp_solid_PBE = 2.22333583e-04 eV/atom/K Cp_liquid_PBE = 2.09940529e-04 eV/atom/K Cp_avg_PBE = 2.16137056e-04 eV/atom/K DeltaT_PBE = 128.57 K DH_raw_PBE = 0.03998731 eV/atom MT_PBE = 2125.67966332 K