======================================================================================================= 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: 6.3967193000000000 8.5166512999999995 -2.1322397600000000 8.5289590500000010 -4.2583256499999997 4.2644795200000001 2.1322397899999999 -4.2583256499999997 -10.661198800000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.863 10.443 11.677 94.301 89.953 85.349 In UNIT-cell, number of atoms: 2 2 total: 4 Inverse Matrix is: 4.8278424481305093E-002 7.5866095613479442E-002 2.0690753349130751E-002 7.5975732801155271E-002 -4.8348193600735175E-002 -3.4534424000525123E-002 -2.0690753284438985E-002 3.4484589173984989E-002 -7.5866095742862960E-002 In SUPER-cell, number of atoms: 68 68 total: 136 POSCAR_STRCT atoms = 136 Accepted radius = 11 with 136 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/Dir_lammps ['Fe', 'O'] elements: ['Fe', 'O'] counts: [68, 68] 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 = 38450.652600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -11249.191190 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 12499.975440 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 360.627287 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 34318.016600 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -10169.430500 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 10693.342690 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = 339.061185 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 = 34683.381600 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -7199.493350 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 12194.174600 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = 747.936925 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 39443.307200 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = 4685.201053 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/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 = 6616.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6626.8219367042893 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 91142.232500 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = 55778.792800 New scale = 1.0525000000000002 ============================== Iteration 3 Current scale = 1.0525000000000002 Pressure = 34916.982400 New scale = 1.0625000000000002 ============================== Iteration 4 Current scale = 1.0625000000000002 Pressure = 30147.384020 New scale = 1.0725000000000002 ============================== Iteration 5 Current scale = 1.0725000000000002 Pressure = 25145.814700 New scale = 1.0825000000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/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 = 10814.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10806.862867826887 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 42485.403500 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = 24755.503000 New scale = 1.0525000000000002 ============================== Iteration 3 Current scale = 1.0525000000000002 Pressure = -5280.762495 Step reduced to 0.005 New scale = 1.0475000000000003 ============================== Iteration 4 Current scale = 1.0475000000000003 Pressure = 6285.036660 Step reduced to 0.0025 New scale = 1.0500000000000003 ============================== Iteration 5 Current scale = 1.0500000000000003 Pressure = -3757.498080 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/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 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10856.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10871.071970546480 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === 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 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 9135.432080 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = -22522.358630 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -13443.446030 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = 2981.748540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 301.922640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 1726.759855 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 9738.472554 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = -13133.098649 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = -4071.592780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -14366.417046 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = 30039.902050 Step reduced to 0.0025 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = -3998.714730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 7968.909450 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = -14389.463990 Step reduced to 0.005 New scale = 1.0575000000000006 ============================== Iteration 3 Current scale = 1.0575000000000006 Pressure = -6342.073980 New scale = 1.0525000000000007 ============================== Iteration 4 Current scale = 1.0525000000000007 Pressure = 9480.975500 Step reduced to 0.0025 New scale = 1.0550000000000006 ============================== Iteration 5 Current scale = 1.0550000000000006 Pressure = -136.922940 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/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 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2373.13 K Uncertainty = 9582.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2373.1287594102000 9599.0579681010986 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 1 1 === 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 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 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0825000000000002 ============================== Iteration 1 Current scale = 1.0825000000000002 Pressure = 20908.855840 New scale = 1.0925000000000002 ============================== Iteration 2 Current scale = 1.0925000000000002 Pressure = -166.136150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0925000000000002 ============================== Iteration 1 Current scale = 1.0925000000000002 Pressure = 20219.277445 New scale = 1.1025000000000003 ============================== Iteration 2 Current scale = 1.1025000000000003 Pressure = 5640.710720 New scale = 1.1125000000000003 ============================== Iteration 3 Current scale = 1.1125000000000003 Pressure = -9036.476710 Step reduced to 0.005 New scale = 1.1075000000000004 ============================== Iteration 4 Current scale = 1.1075000000000004 Pressure = -11695.828486 New scale = 1.1025000000000005 ============================== Iteration 5 Current scale = 1.1025000000000005 Pressure = 4134.479270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.1025000000000005 ============================== Iteration 1 Current scale = 1.1025000000000005 Pressure = -3973.887490 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/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 = 2318.74 K Uncertainty = 112.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2318.9708030838920 112.06068637189722 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 2318.9708030838920 112.06068637189722 possibilities: current fit 0 2318.9708030838920 112.06068637189722 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 -6.563778 0.128168 995.213382 10.950273 -1031.477003 0.00000070 up 6.970e-09 P1 (1) 1500/1 -6.488513 0.194505 1510.310355 11.271938 -2793.725110 -0.00000006 down 3.260e-08 P1 (1) 2000/1 -6.388558 0.257790 2001.708760 11.744090 -3769.412993 0.00000216 up 5.960e-08 P1 (1) 2000/2 -6.385306 0.256021 1987.973375 11.766013 -3987.546667 0.00000355 up 3.130e-08 P1 (1) 2000/3 -6.386680 0.258203 2004.919015 11.758354 -5323.321603 0.00000304 up 3.770e-08 P1 (1) 2000/4 -6.387085 0.256963 1995.287335 11.753516 -4440.837241 0.00000229 up 1.270e-07 P1 (1) 2400/1 -6.131089 0.303892 2359.686690 13.127438 45683.683700 0.00002807 up 6.550e-05 P1 (1) 2400/2 -6.115227 0.306912 2383.137260 13.616808 33330.296100 0.00002000 up 9.180e-05 P1 (1) 2400/3 -6.232990 0.300066 2329.980845 12.474192 23178.512545 0.00001068 up 6.040e-06 P1 (1) 2400/4 -6.254642 0.309353 2402.090305 12.454307 7151.280873 0.00000494 up 4.740e-07 P1 (1) 2800/1 -6.031191 0.360673 2800.581795 14.910397 11575.837080 0.00000301 up 9.910e-05 P1 (1) 2800/2 -6.020519 0.362150 2812.049875 15.027594 9013.664687 0.00000587 up 1.270e-04 P1 (1) 2800/3 -6.017567 0.357939 2779.358250 15.167746 7770.204864 0.00000326 up 1.610e-04 P1 (1) 2800/4 -6.013045 0.352121 2734.181370 15.200660 9407.388369 0.00000616 up 1.400e-04 P1 (1) 500/1 -6.631189 0.064758 502.841569 10.711774 -1817.108055 -0.00000006 down 7.400e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/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 = 2319.16 K Uncertainty = 112.37 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/Dir_lammps/cost_table.out Collected 64 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 64 Total wall time = 16:02:13 Total seconds = 57733 Total GPU hours = 16.04 ====================================