======================================================================================================= 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 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps ['P', 'La', 'O'] elements: ['P', 'La', '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 = 13393.787050 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -13897.062477 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -105.002522 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 = 15919.605479 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -12866.437394 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 2343.303590 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 = 18460.425780 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -6046.582924 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 4435.027560 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 = 28759.704700 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 5181.735220 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -10226.073491 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = -6344.998042 New scale = 1.0250000000000006 ============================== Iteration 5 Current scale = 1.0250000000000006 Pressure = 7715.223830 Step reduced to 0.0025 New scale = 1.0275000000000005 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/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 = 6621.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6627.7797389791313 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: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 59978.366500 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 53654.412900 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = 43031.414100 New scale = 1.0575000000000006 ============================== Iteration 4 Current scale = 1.0575000000000006 Pressure = 22916.529600 New scale = 1.0675000000000006 ============================== Iteration 5 Current scale = 1.0675000000000006 Pressure = 16322.618700 New scale = 1.0775000000000006 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/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 = 10800.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10818.602017936084 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: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 23509.420000 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 15281.374204 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = -2055.019000 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/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 = 10417.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10438.940781462930 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: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = -3362.441600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 4573.352460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 9260.603050 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = -7088.885890 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = -4197.938130 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: 1.0775000000000006 ============================== Iteration 1 Current scale = 1.0775000000000006 Pressure = 12657.823580 New scale = 1.0875000000000006 ============================== Iteration 2 Current scale = 1.0875000000000006 Pressure = 527.628830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0875000000000006 ============================== Iteration 1 Current scale = 1.0875000000000006 Pressure = -3138.964570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0875000000000006 ============================== Iteration 1 Current scale = 1.0875000000000006 Pressure = -1805.121060 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 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 2400 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2415.39 K Uncertainty = 8624.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2415.3869889735997 8695.4958222227397 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 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: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 13192.273490 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -7146.458980 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = 10870.645480 Step reduced to 0.0025 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 Pressure = 2982.347960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -2550.562010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -6943.652522 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 2 Current scale = 1.0300000000000007 Pressure = 962.768344 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 /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 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 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2501.14 K Uncertainty = 176.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2502.3594207848564 178.37691028085848 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 4 4 current fit 1 2502.3594207848564 178.37691028085848 possibilities: current fit 0 2502.3594207848564 178.37691028085848 possibilities: === 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 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 1914.483415 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 18342.182400 New scale = 1.0625000000000007 ============================== Iteration 2 Current scale = 1.0625000000000007 Pressure = -590.901480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = 5890.231760 New scale = 1.0725000000000007 ============================== Iteration 2 Current scale = 1.0725000000000007 Pressure = -2103.277590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0725000000000007 ============================== Iteration 1 Current scale = 1.0725000000000007 Pressure = -5078.153720 Step reduced to 0.005 New scale = 1.0675000000000008 ============================== Iteration 2 Current scale = 1.0675000000000008 Pressure = 7033.931800 Step reduced to 0.0025 New scale = 1.0700000000000007 ============================== Iteration 3 Current scale = 1.0700000000000007 Pressure = -1317.952170 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -5413.648420 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = 7740.531690 Step reduced to 0.0025 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = 3095.405590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = 23863.178600 New scale = 1.0600000000000007 ============================== Iteration 2 Current scale = 1.0600000000000007 Pressure = 123.479419 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0600000000000007 ============================== Iteration 1 Current scale = 1.0600000000000007 Pressure = -654.196740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0600000000000007 ============================== Iteration 1 Current scale = 1.0600000000000007 Pressure = -40.521280 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 12 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 | 4 | 4 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2381.72 K Uncertainty = 62.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2381.8081785468848 62.410812409063524 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 4 4 8 2600 0 4 4 2800 0 4 4 current fit 1 2381.8081785468848 62.410812409063524 possibilities: current fit 0 2381.8081785468848 62.410812409063524 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 -7.933480 0.128745 1001.231683 13.601237 1298.597685 -0.00000029 down 1.300e-08 P1 (1) 1500/1 -7.853161 0.191516 1489.389490 14.017578 -8796.566289 0.00000104 up 4.110e-08 P1 (1) 2000/1 -7.728464 0.254544 1979.552015 14.715917 543.354865 0.00000416 up 3.150e-07 P1 (1) 2000/2 -7.769745 0.255435 1986.479275 14.363744 -1019.792440 -0.00000122 down 1.650e-08 P1 (1) 2000/3 -7.740182 0.260112 2022.850190 14.798238 -6611.140410 -0.00000338 down 4.860e-07 P1 (1) 2000/4 -7.766051 0.259569 2018.628735 14.564734 -6537.519873 -0.00000272 down 1.550e-07 P1 (1) 2400/1 -7.664058 0.312308 2428.770995 15.347143 -5029.473867 -0.00000392 down 7.520e-07 P1 (1) 2400/2 -7.633153 0.306999 2387.484680 15.468327 -8.799680 0.00000237 up 4.620e-07 P1 (1) 2400/3 -7.603725 0.310994 2418.553905 15.761221 5585.888103 0.00000387 up 9.810e-07 P1 (1) 2400/4 -7.582298 0.305525 2376.023045 16.320396 10405.355045 0.00000523 up 8.250e-06 P1 (1) 2400/5 -7.584878 0.309717 2408.616735 16.341503 13053.275992 0.00000227 up 5.940e-06 P1 (1) 2400/6 -7.582230 0.302726 2354.253130 16.122530 14522.689636 0.00000578 up 2.320e-06 P1 (1) 2400/7 -7.567081 0.307033 2387.747800 16.634358 14061.985422 0.00000103 up 7.760e-06 P1 (1) 2400/8 -7.565143 0.312848 2432.972100 17.000739 8595.608545 0.00000236 up 1.220e-05 P1 (1) 2600/1 -7.518147 0.332962 2589.392200 17.147250 12379.652474 0.00000250 up 1.960e-05 P1 (1) 2600/2 -7.548908 0.338419 2631.827575 16.900123 10842.989451 0.00000102 up 3.290e-06 P1 (1) 2600/3 -7.503519 0.333608 2594.416180 17.523886 9463.370268 0.00000175 up 1.940e-05 P1 (1) 2600/4 -7.525780 0.335654 2610.327875 17.414762 15758.270253 0.00000305 up 2.080e-05 P1 (1) 2800/1 -7.462757 0.357049 2776.711545 17.908740 7528.992460 0.00000152 up 5.140e-05 P1 (1) 2800/2 -7.453883 0.356472 2772.228005 18.056444 8150.442400 0.00000123 up 5.920e-05 P1 (1) 2800/3 -7.444855 0.360966 2807.172615 18.113199 6901.813678 0.00000099 up 2.640e-05 P1 (1) 2800/4 -7.448595 0.353106 2746.049620 18.010603 7154.660896 0.00000446 up 2.240e-05 P1 (1) 500/1 -8.003794 0.065232 507.296298 13.329092 -301.961759 -0.00000007 down 9.940e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 12 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 | 4 | 4 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2381.51 K Uncertainty = 62.44 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/cost_table.out Collected 76 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 76 Total wall time = 24:19:44 Total seconds = 87584 Total GPU hours = 24.33 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2381.511426430874 STD_LMP = 62.44051155022679 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.61890091 PBE_energy_eV_per_atom = -7.62360882 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.56833151 PBE_energy_eV_per_atom = -7.57541502 DH_LMP_raw_PBE = 0.05056940 eV/atom DH_LMP_PBE = 0.05056940 eV/atom DH_PBE = 0.04819380 eV/atom Cp_solid_PBE = 1.99089413e-04 eV/atom/K Cp_liquid_PBE = 2.87405599e-04 eV/atom/K Cp_avg_PBE = 2.43247506e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.04819380 eV/atom MT_PBE = 2269.63506004 K