======================================================================================================= 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: -2.1387339999999995 -6.5248229999999978 8.8321559999999995 -4.3664310000000004 8.8681479999999997 4.5258560000000001 -10.838013000000000 -2.2099759999999988 -4.4678780000000007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.187 10.872 11.929 86.683 90.799 94.032 In UNIT-cell, number of atoms: 4 4 total: 8 Inverse Matrix is: -2.0500890108437215E-002 -3.3686896177304998E-002 -7.4650449444234435E-002 -4.7452777072599948E-002 7.2867057670258639E-002 -1.9992604896360174E-002 7.3202180536400055E-002 4.5673711336208019E-002 -3.2846528367405273E-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/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/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 = -2492.485106 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 30578.748600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -14205.039010 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 7620.799510 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -3139.904460 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 29767.878700 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -9282.595780 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 9542.303200 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = 1043.348862 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 37006.455600 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -1616.318950 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/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 = 6611.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6623.3113634202800 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 90041.204700 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 53015.365700 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = 53141.356515 New scale = 1.0550000000000002 ============================== Iteration 4 Current scale = 1.0550000000000002 Pressure = 32668.659170 New scale = 1.0650000000000002 ============================== Iteration 5 Current scale = 1.0650000000000002 Pressure = 29527.976643 New scale = 1.0750000000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/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 = 10806.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10827.327205341084 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 39751.033900 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 25017.458270 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = 10058.176800 New scale = 1.0550000000000002 ============================== Iteration 4 Current scale = 1.0550000000000002 Pressure = 7275.037620 New scale = 1.0650000000000002 ============================== Iteration 5 Current scale = 1.0650000000000002 Pressure = -6845.270340 Step reduced to 0.005 New scale = 1.0600000000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/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 = 10871.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10861.002213521166 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -5799.411380 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 14575.357850 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = 14414.241757 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = 2203.538106 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 4050.332820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 1783.651957 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: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 5445.452280 New scale = 1.0700000000000003 ============================== Iteration 2 Current scale = 1.0700000000000003 Pressure = -8926.416110 Step reduced to 0.005 New scale = 1.0650000000000004 ============================== Iteration 3 Current scale = 1.0650000000000004 Pressure = -2217.626810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0650000000000004 ============================== Iteration 1 Current scale = 1.0650000000000004 Pressure = -7010.713860 Step reduced to 0.005 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = -9136.157010 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = 5866.595850 Step reduced to 0.0025 New scale = 1.0575000000000006 ============================== Iteration 4 Current scale = 1.0575000000000006 Pressure = -14183.115420 Step reduced to 0.00125 New scale = 1.0562500000000006 ============================== Iteration 5 Current scale = 1.0562500000000006 Pressure = -1823.555467 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0562500000000006 ============================== Iteration 1 Current scale = 1.0562500000000006 Pressure = -4352.961169 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/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 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.12 K Uncertainty = 107.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.1282723622598 107.76569516300530 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2197.1282723622598 107.76569516300530 possibilities: current fit 0 2197.1282723622598 107.76569516300530 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 -6.563764 0.129345 1004.345899 10.958383 -68.129858 -0.00000019 down 1.320e-08 P1 (1) 1500/1 -6.485921 0.193035 1498.896370 11.267912 -1300.831895 0.00000034 up 1.080e-07 2000/1 -6.386471 0.255930 1987.265445 11.732547 -1211.873601 0.00000142 up 4.390e-08 P1 (1) 2000/2 -6.384114 0.256898 1994.784990 11.778119 -7247.313259 0.00000235 up 1.660e-08 P1 (1) 2000/3 -6.389125 0.260088 2019.553355 11.740608 -3831.639121 0.00000154 up 2.870e-07 P1 (1) 2000/4 -6.385848 0.257294 1997.855580 11.760564 -3491.495338 0.00000083 up 1.170e-07 P1 (1) 2400/1 -6.092734 0.308900 2398.574245 14.518708 8824.976020 0.00000556 up 9.150e-05 P1 (1) 2400/2 -6.091365 0.308587 2396.142865 14.535179 9567.662764 0.00000610 up 9.850e-05 P1 (1) 2400/3 -6.097858 0.304463 2364.120235 14.115717 23055.161600 0.00000785 up 8.570e-05 P1 (1) 2400/4 -6.093171 0.306969 2383.578405 14.374414 13063.273160 0.00000564 up 7.840e-05 P1 (1) 2800/1 -6.020280 0.357790 2778.194110 14.925861 13901.971483 0.00000630 up 1.310e-04 P1 (1) 500/1 -6.630547 0.064933 504.199572 10.705984 1260.267129 -0.00000006 down 3.900e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/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 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2196.82 K Uncertainty = 107.58 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/Dir_lammps/cost_table.out Collected 48 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 48 Total wall time = 24:24:16 Total seconds = 87856 Total GPU hours = 24.40 ====================================