======================================================================================================= 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 7.8254026200000002 -7.8254026200000002 0.0000000000000000 7.8254026200000002 7.8254026200000002 11.738103930000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.067 11.067 11.738 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 3 total: 5 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.5192634684739921E-002 6.3894476013554941E-002 6.3894476013554941E-002 -0.0000000000000000 -6.3894476013554941E-002 6.3894476013554941E-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/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps ['Sr', 'Ti', 'O'] elements: ['Sr', 'Ti', 'O'] counts: [24, 24, 72] 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 = 17051.201700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -21091.181100 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -1776.535795 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 = 19927.557780 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -17932.461000 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 2509.452533 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 = 27328.046290 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -7386.812273 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 8090.275200 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 2301.472401 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 28417.687850 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 340.440380 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/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 = 6620.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6621.7393789893003 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 37954.464900 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = 20837.537600 New scale = 1.0475000000000003 ============================== Iteration 3 Current scale = 1.0475000000000003 Pressure = -2478.631860 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9744.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9722.2650238140741 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 47763.393400 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = 37366.671800 New scale = 1.0675000000000003 ============================== Iteration 3 Current scale = 1.0675000000000003 Pressure = 32714.879500 New scale = 1.0775000000000003 ============================== Iteration 4 Current scale = 1.0775000000000003 Pressure = 24806.713640 New scale = 1.0875000000000004 ============================== Iteration 5 Current scale = 1.0875000000000004 Pressure = 23755.423340 New scale = 1.0975000000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/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 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14269.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14286.844916780559 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 17058.364990 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = 11789.753170 New scale = 1.0675000000000003 ============================== Iteration 3 Current scale = 1.0675000000000003 Pressure = 17881.340250 New scale = 1.0775000000000003 ============================== Iteration 4 Current scale = 1.0775000000000003 Pressure = 3023.754990 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14342.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14376.930665800799 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -4023.810800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -4042.828615 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 6005.109650 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = -411.030990 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = 20220.410460 New scale = 1.0875000000000004 ============================== Iteration 2 Current scale = 1.0875000000000004 Pressure = 13934.126950 New scale = 1.0975000000000004 ============================== Iteration 3 Current scale = 1.0975000000000004 Pressure = 6509.234980 New scale = 1.1075000000000004 ============================== Iteration 4 Current scale = 1.1075000000000004 Pressure = 4946.290609 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.1075000000000004 ============================== Iteration 1 Current scale = 1.1075000000000004 Pressure = 1685.249190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.1075000000000004 ============================== Iteration 1 Current scale = 1.1075000000000004 Pressure = 6853.876900 New scale = 1.1175000000000004 ============================== Iteration 2 Current scale = 1.1175000000000004 Pressure = 7054.788300 New scale = 1.1275000000000004 ============================== Iteration 3 Current scale = 1.1275000000000004 Pressure = -2939.352570 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 2800 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.09 K Uncertainty = 106.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.8603390894400 107.00579201965660 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.8603390894400 107.00579201965660 possibilities: current fit 0 2997.8603390894400 107.00579201965660 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 -7.896278 0.129327 1004.702726 12.855025 -204.313583 -0.00000065 down 7.810e-09 P1 (1) 1500/1 -7.827751 0.195008 1514.961860 13.187493 -2049.182862 -0.00000042 down 1.090e-09 2000/1 -7.749582 0.258402 2007.452300 13.578145 -6060.776755 -0.00000020 down 2.580e-08 P1 (1) 2800/1 -7.595680 0.355128 2758.885635 14.438437 -1158.763560 0.00000170 up 2.210e-08 P1 (1) 2800/2 -7.586171 0.363274 2822.170280 14.603414 -394.087359 0.00000348 up 2.440e-07 P1 (1) 2800/3 -7.563879 0.357857 2780.084225 14.792868 5182.077123 0.00000436 up 1.330e-08 P1 (1) 2800/4 -7.551983 0.359072 2789.528230 14.955974 3169.183425 0.00000444 up 5.390e-08 P1 (1) 3200/1 -7.391005 0.415113 3224.889135 17.536065 37203.522400 0.00000441 up 6.730e-05 P1 (1) 3200/2 -7.366153 0.412763 3206.634340 18.978572 17818.317539 0.00000547 up 7.580e-05 P1 (1) 3200/3 -7.367050 0.411022 3193.108105 18.964316 12802.905277 0.00000109 up 5.410e-05 P1 (1) 3200/4 -7.344400 0.405328 3148.875455 19.520795 13255.304775 0.00000782 up 9.020e-05 P1 (1) 3600/1 -7.294141 0.463758 3602.803370 18.834524 25708.368750 0.00000595 up 4.430e-05 P1 (1) 500/1 -7.960780 0.064515 501.199125 12.578807 246.698376 -0.00000000 down 3.270e-09 Pm-3m (221) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 2800 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.76 K Uncertainty = 106.88 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 49 Total wall time = 18:38:34 Total seconds = 67114 Total GPU hours = 18.64 ====================================