======================================================================================================= 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 6.9822998047000002 -8.5390996933000007 0.0000000000000000 6.9822998047000002 8.5390996933000007 17.281700134299999 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.030 11.030 17.282 90.000 90.000 101.455 In UNIT-cell, number of atoms: 8 16 52 total: 76 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 5.7864677215133574E-002 7.1609643525108263E-002 7.1609643525108263E-002 -0.0000000000000000 -5.8554182286021668E-002 5.8554182286021668E-002 0.0000000000000000 In SUPER-cell, number of atoms: 16 32 104 total: 152 POSCAR_STRCT atoms = 152 Accepted radius = 11 with 152 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/a7a7815d-0cc8-4d45-a95c-a68ee07fed8e/Y8P16O52/Dir_lammps ['Y', 'P', 'O'] elements: ['Y', 'P', 'O'] counts: [16, 32, 104] 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 = 18256.065550 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -3206.425071 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 3688.462767 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 12724.786330 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -8021.198870 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = 4333.751006 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 = 27836.517160 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 8600.891020 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 4182.703450 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/a7a7815d-0cc8-4d45-a95c-a68ee07fed8e/Y8P16O52/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a7a7815d-0cc8-4d45-a95c-a68ee07fed8e/Y8P16O52/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7264.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7248.3295638604559 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -16061.794320 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -22098.158640 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -8607.100833 New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 Pressure = -2342.724451 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a7a7815d-0cc8-4d45-a95c-a68ee07fed8e/Y8P16O52/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a7a7815d-0cc8-4d45-a95c-a68ee07fed8e/Y8P16O52/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6971.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6969.9789807264215 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -14669.583135 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -10847.795020 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -2578.241964 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a7a7815d-0cc8-4d45-a95c-a68ee07fed8e/Y8P16O52/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a7a7815d-0cc8-4d45-a95c-a68ee07fed8e/Y8P16O52/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 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1919.14 K Uncertainty = 6707.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6707.8949625041696 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -3809.397836 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -806.664400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -6207.402360 Step reduced to 0.005 New scale = 1.0200000000000005 ============================== Iteration 2 Current scale = 1.0200000000000005 Pressure = 7233.187370 Step reduced to 0.0025 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = 1856.337346 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -1571.077387 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -9029.826419 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 1220.855320 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -1764.913842 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a7a7815d-0cc8-4d45-a95c-a68ee07fed8e/Y8P16O52/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a7a7815d-0cc8-4d45-a95c-a68ee07fed8e/Y8P16O52/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1998.81 K Uncertainty = 5515.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1998.8081856290000 5529.2809482250195 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 12636.320390 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -4273.360980 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a7a7815d-0cc8-4d45-a95c-a68ee07fed8e/Y8P16O52/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a7a7815d-0cc8-4d45-a95c-a68ee07fed8e/Y8P16O52/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1995.47 K Uncertainty = 5559.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1995.4711396559599 5560.4453247944448 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 9167.541090 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = -1052.460990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 3168.574880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -9939.491269 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 5049.564930 Step reduced to 0.0025 New scale = 1.0475000000000003 ============================== Iteration 3 Current scale = 1.0475000000000003 Pressure = 1397.792970 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Wrote /data/qhong7/qhong7/sluschi_auto/a7a7815d-0cc8-4d45-a95c-a68ee07fed8e/Y8P16O52/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a7a7815d-0cc8-4d45-a95c-a68ee07fed8e/Y8P16O52/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2011.07 K Uncertainty = 52.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2011.3016832384772 52.307236301116014 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 0 4 4 current fit 1 2011.3016832384772 52.307236301116014 possibilities: current fit 0 2011.3016832384772 52.307236301116014 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 -7.764396 0.129433 1004.641796 14.542108 266.677224 0.00000024 up 2.660e-08 P1 (1) 1500/1 -7.675397 0.194105 1506.619110 14.858375 -3152.610302 -0.00000043 down 2.510e-07 1750/1 -7.632100 0.226455 1757.712290 14.872220 512.007922 0.00000072 up 6.470e-08 P1 (1) 1875/1 -7.596588 0.239919 1862.223585 14.765700 3180.189966 -0.00000115 down 4.040e-09 P1 (1) 1875/2 -7.599389 0.241244 1872.501345 15.050637 -2881.451385 -0.00000307 down 4.700e-07 P1 (1) 1875/3 -7.568243 0.240598 1867.492420 15.440566 -2913.638710 0.00000028 up 1.470e-06 P1 (1) 1875/4 -7.590214 0.242296 1880.670090 14.915103 -847.708040 -0.00000093 down 2.870e-07 P1 (1) 2000/1 -7.516210 0.258591 2007.150555 15.907636 -1404.793850 0.00000041 up 3.350e-06 P1 (1) 2000/2 -7.509647 0.257586 1999.345505 16.052536 1239.657775 -0.00000186 down 4.450e-06 P1 (1) 2000/3 -7.506121 0.256186 1988.482320 15.776319 -1177.518559 -0.00000013 down 2.520e-06 P1 (1) 2000/4 -7.520290 0.257253 1996.764570 15.798740 -1597.682675 -0.00000040 down 5.600e-07 P1 (1) 2200/1 -7.448308 0.280608 2178.045760 16.582728 6741.329234 -0.00000549 down 6.300e-06 P1 (1) 2200/2 -7.419301 0.284060 2204.836810 16.972685 4094.489140 -0.00000192 down 1.350e-05 P1 (1) 2200/3 -7.412644 0.281266 2183.147645 17.013528 6410.625900 -0.00000183 down 1.400e-05 P1 (1) 2200/4 -7.427899 0.282177 2190.219765 16.322302 7113.450135 -0.00000121 down 2.080e-05 P1 (1) 500/1 -7.831336 0.064251 498.711268 14.426668 -2249.733848 -0.00000003 down 4.650e-10 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/a7a7815d-0cc8-4d45-a95c-a68ee07fed8e/Y8P16O52/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a7a7815d-0cc8-4d45-a95c-a68ee07fed8e/Y8P16O52/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2011.46 K Uncertainty = 52.38 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/a7a7815d-0cc8-4d45-a95c-a68ee07fed8e/Y8P16O52/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 49 Total wall time = 25:00:38 Total seconds = 90038 Total GPU hours = 25.01 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2011.4590770663074 STD_LMP = 52.381444136057254 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.56243257 PBE_energy_eV_per_atom = -7.57726796 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.45588081 PBE_energy_eV_per_atom = -7.46845195 DH_LMP_raw_PBE = 0.10655175 eV/atom DH_LMP_PBE = 0.04837952 eV/atom DH_PBE = 0.05064377 eV/atom Cp_solid_PBE = 1.97291539e-04 eV/atom/K Cp_liquid_PBE = 3.39682977e-04 eV/atom/K Cp_avg_PBE = 2.68487258e-04 eV/atom/K DeltaT_PBE = 216.67 K DH_raw_PBE = 0.10881601 eV/atom MT_PBE = 2105.59918933 K