======================================================================================================= 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 -10.908020080000000 0.0000000000000000 10.908020080000000 0.0000000000000000 10.908020080000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.908 10.908 10.908 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.1675665488873945E-002 0.0000000000000000 9.1675665488873945E-002 -0.0000000000000000 -9.1675665488873945E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 32 64 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/Dir_lammps ['U', 'O'] elements: ['U', 'O'] counts: [32, 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 = -5278.564889 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 19612.440500 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 7078.106260 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -5278.563596 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 881.855483 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 33669.112600 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -12736.412130 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = 9615.172710 Step reduced to 0.0025 New scale = 1.0062499999999999 ============================== Iteration 4 Current scale = 1.0062499999999999 Pressure = -1580.132008 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0062499999999999 ============================== Iteration 1 Current scale = 1.0062499999999999 Pressure = 52530.574100 New scale = 1.0162499999999999 ============================== Iteration 2 Current scale = 1.0162499999999999 Pressure = 4230.670025 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0162499999999999 ============================== Iteration 1 Current scale = 1.0162499999999999 Pressure = 33168.833300 New scale = 1.0262499999999999 ============================== Iteration 2 Current scale = 1.0262499999999999 Pressure = 13414.151640 New scale = 1.03625 ============================== Iteration 3 Current scale = 1.03625 Pressure = -18769.590320 Step reduced to 0.005 New scale = 1.03125 ============================== Iteration 4 Current scale = 1.03125 Pressure = 432.153370 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/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 = 6614.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6630.5831096490010 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: 1.03125 ============================== Iteration 1 Current scale = 1.03125 Pressure = 32014.447800 New scale = 1.04125 ============================== Iteration 2 Current scale = 1.04125 Pressure = 4187.542810 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/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 = 9722.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9724.7037912568558 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: 1.04125 ============================== Iteration 1 Current scale = 1.04125 Pressure = 35445.912400 New scale = 1.05125 ============================== Iteration 2 Current scale = 1.05125 Pressure = 9230.997860 New scale = 1.06125 ============================== Iteration 3 Current scale = 1.06125 Pressure = -4069.155120 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/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 = 14288.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14279.893279472533 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: 1.06125 ============================== Iteration 1 Current scale = 1.06125 Pressure = -11104.902150 Step reduced to 0.005 New scale = 1.0562500000000001 ============================== Iteration 2 Current scale = 1.0562500000000001 Pressure = -4863.554980 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/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 = 14395.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14395.726798428530 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: 1.04125 ============================== Iteration 1 Current scale = 1.04125 Pressure = 4755.177470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.04125 ============================== Iteration 1 Current scale = 1.04125 Pressure = 15381.157500 New scale = 1.05125 ============================== Iteration 2 Current scale = 1.05125 Pressure = -7538.580760 Step reduced to 0.005 New scale = 1.0462500000000001 ============================== Iteration 3 Current scale = 1.0462500000000001 Pressure = 8830.265400 Step reduced to 0.0025 New scale = 1.04875 ============================== Iteration 4 Current scale = 1.04875 Pressure = -2116.935140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.04875 ============================== Iteration 1 Current scale = 1.04875 Pressure = 98.437340 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: 1.0562500000000001 ============================== Iteration 1 Current scale = 1.0562500000000001 Pressure = -2029.050623 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0562500000000001 ============================== Iteration 1 Current scale = 1.0562500000000001 Pressure = -1130.904880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0562500000000001 ============================== Iteration 1 Current scale = 1.0562500000000001 Pressure = 2996.655270 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/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 = 2997.85 K Uncertainty = 106.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.7278383203675 106.77523326100730 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 2997.7278383203675 106.77523326100730 possibilities: current fit 0 2997.7278383203675 106.77523326100730 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 -10.216203 0.127985 995.320122 13.776604 -5422.014241 0.00000097 up 6.510e-09 1500/1 -10.139575 0.190547 1481.856765 13.963274 9744.598386 -0.00000213 down 9.050e-09 2000/1 -10.027647 0.254971 1982.869975 14.519637 2905.625705 -0.00000721 down 1.200e-07 2800/1 -9.699857 0.356154 2769.749275 16.183982 3975.623782 0.00001287 up 1.270e-06 2800/2 -9.697597 0.358308 2786.502525 16.318846 6670.233079 0.00001171 up 1.620e-06 2800/3 -9.708558 0.354351 2755.732445 16.116281 9352.544830 0.00000985 up 1.850e-06 2800/4 -9.691924 0.352709 2742.958570 16.235255 7675.648427 0.00001097 up 8.680e-07 3200/1 -9.531943 0.411722 3201.896735 17.606420 15583.679690 0.00000697 up 5.010e-05 3200/2 -9.535942 0.406237 3159.238165 17.289146 27590.140955 0.00001904 up 3.870e-05 3200/3 -9.547590 0.412850 3210.670420 17.581927 14154.487695 0.00000986 up 1.020e-04 3200/4 -9.548093 0.407757 3171.062855 17.311314 23532.568170 0.00001472 up 3.860e-05 3600/1 -9.473932 0.459142 3570.676765 17.971558 23965.191813 0.00000827 up 4.670e-05 500/1 -10.291231 0.065050 505.887070 13.472827 798.714450 -0.00000005 down 7.110e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f027aaf-5c94-4ae9-aae5-29bbf8b92971/UO2/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 = 2996.90 K Uncertainty = 106.39 K ====================================