======================================================================================================= 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 0.0000000000000000 -12.223907040000000 -7.8615569599999997 6.8083052600000000 0.0000000000000000 7.8615569599999988 6.8083052600000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.224 10.400 10.400 98.213 90.000 90.000 In UNIT-cell, number of atoms: 2 3 total: 5 Inverse Matrix is: 0.0000000000000000 -6.3600633124459377E-002 6.3600633124459377E-002 0.0000000000000000 7.3439715304422185E-002 7.3439715304422185E-002 -8.1806904840467431E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 32 48 total: 80 POSCAR_STRCT atoms = 80 Accepted radius = 11 with 80 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps ['La', 'O'] elements: ['La', 'O'] counts: [32, 48] 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 = 7846.101760 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -18340.837200 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -5927.843142 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 7846.073050 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 837.389381 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 37118.750100 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = 7997.216343 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = -10997.031990 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = -1620.229975 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 24782.918690 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 8718.776914 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -7947.752387 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = 1880.219051 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 12550.580600 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 376.736280 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/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 = 6616.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6637.3964550237060 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: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 19067.263200 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = 12987.615760 New scale = 1.0625000000000004 ============================== Iteration 3 Current scale = 1.0625000000000004 Pressure = -3719.253520 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/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 = 10808.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10825.876333239627 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: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 5184.605420 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = -142.272870 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/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 = 10873.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10855.664217731248 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: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -736.705610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 825.317340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 3340.764958 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: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 2754.903630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 361.960763 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 = -2864.290493 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 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 | 2 | 2 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2405.01 K Uncertainty = 9733.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2405.0110374152005 9730.1379906643488 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 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: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = 422.837130 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = 2798.869742 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = -4179.496980 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 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 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2412.38 K Uncertainty = 152.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2412.1640365769367 152.88931695965053 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 0 4 4 current fit 1 2412.1640365769367 152.88931695965053 possibilities: current fit 0 2412.1640365769367 152.88931695965053 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: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 4258.883170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -646.541060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 6508.391800 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = -6933.551750 Step reduced to 0.005 New scale = 1.0575000000000006 ============================== Iteration 3 Current scale = 1.0575000000000006 Pressure = 774.909028 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = -4301.709870 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: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -459.087051 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -4007.956845 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 5117.759680 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = -9837.268344 Step reduced to 0.005 New scale = 1.0575000000000006 ============================== Iteration 3 Current scale = 1.0575000000000006 Pressure = -3803.759137 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = -5581.962360 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = 625.884520 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 10 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 | 5 | 3 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2454.62 K Uncertainty = 108.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2454.7450631934289 108.14301766814935 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 5 3 8 2600 1 3 4 2800 0 4 4 current fit 1 2454.7450631934289 108.14301766814935 possibilities: current fit 1 2454.8154107736059 108.30293163093549 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 -8.248564 0.128449 999.974453 17.275932 6962.925679 -0.00000255 down 4.000e-08 1500/1 -8.151532 0.195486 1521.860550 17.939238 7237.454435 -0.00000556 down 1.740e-07 2000/1 -8.017873 0.255902 1992.198545 19.089609 -2774.338782 -0.00000006 down 3.320e-07 2000/2 -7.989340 0.256984 2000.621360 19.343143 -1046.369889 0.00000139 up 1.570e-08 2000/3 -7.980333 0.255293 1987.455405 19.426200 -2392.994541 0.00000296 up 2.870e-08 2000/4 -7.995184 0.258167 2009.826700 19.368206 -97.635020 0.00000037 up 7.010e-07 2400/1 -7.862251 0.301940 2350.604075 20.190391 12051.973370 0.00001275 up 2.220e-05 2400/2 -7.833306 0.300358 2338.282855 20.933093 1168.891548 0.00000919 up 3.180e-05 2400/3 -7.886424 0.304050 2367.029520 20.055796 -681.899549 0.00000616 up 1.650e-06 2400/4 -7.894564 0.306032 2382.457055 20.072144 -329.162618 0.00000312 up 6.420e-07 2400/5 -7.880417 0.310753 2419.211560 20.410949 358.364369 0.00000639 up 5.420e-06 2400/6 -7.899043 0.304492 2370.467010 20.022255 118.264734 0.00000363 up 5.540e-07 2400/7 -7.896879 0.306930 2389.447745 19.946538 3508.665510 0.00000048 up 2.910e-06 2400/8 -7.894849 0.302798 2357.281710 20.131475 1026.579898 0.00000247 up 1.510e-06 2600/1 -7.839917 0.336516 2619.775130 20.708454 4819.478845 0.00000349 up 1.350e-05 2600/2 -7.861446 0.332474 2588.304605 20.558790 4889.918148 -0.00000012 down 1.920e-06 2600/3 -7.843753 0.330994 2576.782285 20.456578 2316.868375 0.00000558 up 8.700e-06 2600/4 -7.813903 0.335066 2608.487550 20.855577 4542.473770 0.00000780 up 2.260e-05 2800/1 -7.765776 0.363026 2826.154710 21.295804 7601.122670 0.00000498 up 3.730e-05 2800/2 -7.755744 0.359240 2796.680855 21.543534 4599.630058 0.00000640 up 3.270e-05 2800/3 -7.773839 0.361949 2817.770120 21.026050 9582.337335 0.00001234 up 4.970e-05 2800/4 -7.752245 0.361025 2810.579660 21.388882 3907.593258 0.00000675 up 4.940e-05 500/1 -8.316307 0.062391 485.713943 16.966501 -194.060716 0.00000042 up 1.310e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 10 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 | 5 | 3 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2455.03 K Uncertainty = 107.91 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/fd247306-e36b-4e18-8774-b754d9854702/La2O3/Dir_lammps/cost_table.out Collected 65 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 65 Total wall time = 9:47:58 Total seconds = 35278 Total GPU hours = 9.80 ====================================