======================================================================================================= 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: 8.6612517699999998 1.0000000000000000E-008 6.1244299100000008 -4.3306253699999999 7.5008650100000001 6.1244299100000008 -4.3306263999999999 -7.5008650200000000 6.1244309200000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.608 10.608 10.608 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 24 total: 40 Inverse Matrix is: 7.6971170298905475E-002 -3.8485582053022709E-002 -3.8485581899098127E-002 -1.6204268127314089E-009 6.6658984837847338E-002 -6.6658972224468871E-002 5.4426831543188198E-002 5.4426831543188212E-002 5.4426831543188212E-002 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/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps ['Y', 'O'] elements: ['Y', '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 = 10318.539760 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -22741.387200 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -6605.054070 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 10318.539760 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 1701.398205 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 = 18687.383300 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -14594.411400 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 1369.520153 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 34686.359700 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 6051.743831 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = -24159.419600 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = -7665.083610 New scale = 1.0175000000000005 ============================== Iteration 5 Current scale = 1.0175000000000005 Pressure = 6051.779921 Step reduced to 0.0025 New scale = 1.0200000000000005 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 14176.517240 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = -6370.469270 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 3 Current scale = 1.0250000000000006 Pressure = 5620.145170 Step reduced to 0.0025 New scale = 1.0275000000000005 ============================== Iteration 4 Current scale = 1.0275000000000005 Pressure = 692.403350 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/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 = 6613.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6610.9266189950340 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: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 23135.858240 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 13529.135200 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = -7510.836749 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 4 Current scale = 1.0425000000000006 Pressure = 1524.443053 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/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 = 9725.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9742.9707937975672 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: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 22758.981100 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = 15145.178000 New scale = 1.0625000000000007 ============================== Iteration 3 Current scale = 1.0625000000000007 Pressure = -1078.363580 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/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 = 14249.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14298.421287537079 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: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = -11767.908660 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 2 Current scale = 1.0575000000000008 Pressure = -5322.511280 New scale = 1.0525000000000009 ============================== Iteration 3 Current scale = 1.0525000000000009 Pressure = -4872.430155 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/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 = 14399.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14415.975546137883 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: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 1523.148250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 7268.779790 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = -10520.742730 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = -6876.618911 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = -1687.284618 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 1504.125980 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: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = 3112.757812 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = 3087.264348 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = 2831.418630 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 6 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 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2873.81 K Uncertainty = 307.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2872.5807636683289 307.45595299416942 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 16404.697750 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -1617.328195 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 6 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 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2873.50 K Uncertainty = 185.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2873.2913167677443 184.43721356038111 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === 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 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -4179.172513 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -2906.682305 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 4571.922921 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.40 K Uncertainty = 115.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2879.2417792819797 115.47551562475935 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 0 4 4 3600 0 1 1 current fit 1 2879.2417792819797 115.47551562475935 possibilities: current fit 0 2879.2417792819797 115.47551562475935 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 -8.973926 0.125963 980.623625 15.775694 506.381966 0.00000073 up 1.210e-08 1500/1 -8.859993 0.194138 1511.365460 16.192516 1512.073394 0.00000081 up 2.980e-08 2000/1 -8.803356 0.258609 2013.272705 16.284374 10846.855275 -0.00000344 down 3.030e-08 2400/1 -8.625282 0.309785 2411.677320 17.137055 1519.067757 0.00000128 up 5.790e-07 2400/2 -8.639077 0.310894 2420.310210 17.066622 3349.738210 -0.00000220 down 6.230e-07 2400/3 -8.658381 0.307286 2392.223055 17.008933 -2754.605354 -0.00000428 down 5.110e-07 2400/4 -8.618731 0.306042 2382.532635 17.178820 -243.147610 0.00000166 up 2.880e-07 2800/1 -8.517363 0.357197 2780.773330 17.676692 -4073.839585 -0.00000304 down 9.110e-07 2800/2 -8.522616 0.359715 2800.379425 17.644231 -1026.072003 -0.00000136 down 3.900e-08 2800/3 -8.520338 0.361815 2816.729230 17.570406 1062.406488 0.00000558 up 1.330e-06 2800/4 -8.396708 0.356812 2777.776395 18.164916 751.233388 0.00000776 up 3.010e-05 3200/1 -8.322227 0.413321 3217.699235 18.499035 3614.602745 -0.00000003 down 8.540e-05 3200/2 -8.321408 0.410647 3196.886800 18.604545 6397.337891 0.00000250 up 4.490e-05 3200/3 -8.334777 0.419277 3264.068800 18.444732 8211.361365 0.00000005 up 5.980e-05 3200/4 -8.309870 0.404253 3147.106915 18.818669 3613.778998 0.00000410 up 5.920e-05 3600/1 -8.224076 0.458519 3569.567665 19.380432 7062.727523 0.00000104 up 6.200e-05 500/1 -9.046408 0.064448 501.728317 15.556895 -706.435700 0.00000011 up 4.900e-11 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.04 K Uncertainty = 115.34 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/8b8b09d0-2010-4227-9d51-3441ae40e2df/Y16O24/Dir_lammps/cost_table.out Collected 58 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 58 Total wall time = 25:54:54 Total seconds = 93294 Total GPU hours = 25.91 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2879.0403596071546 STD_LMP = 115.34148844003154 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.57990705 PBE_energy_eV_per_atom = -8.63054055 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.33092888 PBE_energy_eV_per_atom = -8.38206704 DH_LMP_raw_PBE = 0.24897818 eV/atom DH_LMP_PBE = 0.10742127 eV/atom DH_PBE = 0.10691661 eV/atom Cp_solid_PBE = 2.31988194e-04 eV/atom/K Cp_liquid_PBE = 2.84104687e-04 eV/atom/K Cp_avg_PBE = 2.58046441e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.24847351 eV/atom MT_PBE = 2865.51462868 K