======================================================================================================= 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 -10.799750328100000 0.0000000000000000 -13.387499809299999 0.0000000000000000 0.0000000000000000 -6.3245274318999991 0.0000000000000000 -18.275626303199999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.800 13.387 19.339 70.911 90.000 90.000 In UNIT-cell, number of atoms: 56 16 124 total: 196 Inverse Matrix is: -0.0000000000000000 -7.4696546348805334E-002 -0.0000000000000000 -9.2594733176200192E-002 0.0000000000000000 -0.0000000000000000 0.0000000000000000 2.5849749202219673E-002 -5.4717687011629441E-002 In SUPER-cell, number of atoms: 56 16 124 total: 196 POSCAR_STRCT atoms = 196 Accepted radius = 11 with 196 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/Dir_lammps ['Y', 'P', 'O'] elements: ['Y', 'P', 'O'] counts: [56, 16, 124] 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 = 10067.544820 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -17285.194400 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -4074.598572 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 = 11496.776390 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -17104.122910 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -2945.394300 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 = 17281.733200 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -7917.247850 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 3767.306150 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 28245.224710 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 10740.370720 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -15472.963820 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = -5361.668901 New scale = 1.0250000000000006 ============================== Iteration 5 Current scale = 1.0250000000000006 Pressure = 6644.812580 Step reduced to 0.0025 New scale = 1.0275000000000005 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/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 = 6614.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6631.2881480247006 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 = 37511.167100 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 23486.157300 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = 14020.606200 New scale = 1.0575000000000006 ============================== Iteration 4 Current scale = 1.0575000000000006 Pressure = -1095.412576 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/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 = 10840.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10811.013929460678 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: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 18326.763560 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 1409.108270 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10445.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10450.234169305400 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 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 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 = 4941.004160 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 = -348.548640 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 = 2117.888452 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = -4989.481072 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = -2065.908730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = 1091.052720 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 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 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.63 K Uncertainty = 108.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2599.1323034236843 109.23891666029503 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2599.1323034236843 109.23891666029503 possibilities: current fit 0 2599.1323034236843 109.23891666029503 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 -8.547391 0.130188 1009.752694 14.210493 796.712679 -0.00000021 down 1.710e-08 1500/1 -8.469926 0.194000 1504.685050 14.540622 -3710.552034 0.00000056 up 4.760e-08 2000/1 -8.365130 0.258570 2005.503445 15.012918 -4358.396197 -0.00000368 down 6.350e-08 2400/1 -8.271869 0.310154 2405.591630 15.509316 -5104.467821 -0.00000232 down 1.380e-07 2400/2 -8.296300 0.309563 2401.005045 15.204265 209.195004 -0.00000169 down 2.550e-08 2400/3 -8.283908 0.309440 2400.050810 15.366086 -4725.608823 -0.00000335 down 1.690e-07 2400/4 -8.268607 0.306319 2375.845240 15.443084 -1883.499913 -0.00000050 down 2.210e-07 2800/1 -8.077320 0.359625 2789.294540 17.189510 2019.904779 0.00000389 up 6.380e-05 2800/2 -8.089360 0.361906 2806.990850 17.073158 11517.898678 0.00000247 up 3.510e-05 2800/3 -8.094259 0.362313 2810.142640 16.949768 11024.274981 0.00000078 up 4.140e-05 2800/4 -8.141527 0.360999 2799.950025 16.065111 5098.170138 0.00000228 up 4.160e-06 500/1 -8.619487 0.065166 505.435822 13.965654 -2713.898328 -0.00000007 down 1.600e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 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 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.66 K Uncertainty = 108.70 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/Dir_lammps/cost_table.out Collected 38 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 38 Total wall time = 15:45:53 Total seconds = 56753 Total GPU hours = 15.76 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2598.6550492749698 STD_LMP = 108.69765453073441 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.28283839 PBE_energy_eV_per_atom = -8.32109939 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.09132679 PBE_energy_eV_per_atom = -8.13122655 DH_LMP_raw_PBE = 0.19151161 eV/atom DH_LMP_PBE = 0.12005468 eV/atom DH_PBE = 0.11841592 eV/atom Cp_solid_PBE = 1.78642309e-04 eV/atom/K Cp_liquid_PBE = 1.78642309e-04 eV/atom/K Cp_avg_PBE = 1.78642309e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.18987284 eV/atom MT_PBE = 2563.18296671 K