======================================================================================================= 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: -1.2762069799999995 -7.7756017599999989 8.4363848300000015 4.6298733800000011 -7.7695308799999996 -7.1735564900000002 10.245069640000001 2.5878199999999998 4.6478998099999984 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.544 11.544 11.544 92.587 87.413 92.587 In UNIT-cell, number of atoms: 4 2 total: 6 Inverse Matrix is: -1.1441051897729195E-002 3.7796702858521686E-002 7.9101941691939182E-002 -6.1946554216298487E-002 -6.0218972470255476E-002 1.9497143479953953E-002 5.9708882876954993E-002 -4.9784634150701564E-002 2.9936101584463654E-002 In SUPER-cell, number of atoms: 112 56 total: 168 POSCAR_STRCT atoms = 168 Accepted radius = 11 with 168 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/Dir_lammps ['B', 'Mo'] elements: ['B', 'Mo'] counts: [112, 56] 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 = -6027.094930 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 32783.812000 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 13526.596740 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -6027.140630 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 3783.580880 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 = 34436.850200 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -44699.990100 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -5977.889530 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 34774.570800 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 15716.660670 New scale = 1.00375 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 29445.671130 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -47770.171500 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -11698.979520 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 28700.694334 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 8637.572760 New scale = 1.00875 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 27827.020580 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = -38648.121800 Step reduced to 0.005 New scale = 1.0137500000000002 ============================== Iteration 3 Current scale = 1.0137500000000002 Pressure = -2644.370020 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/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 = 6606.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6621.2972510651762 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: 1.0137500000000002 ============================== Iteration 1 Current scale = 1.0137500000000002 Pressure = 86879.491700 New scale = 1.0237500000000002 ============================== Iteration 2 Current scale = 1.0237500000000002 Pressure = 19719.645440 New scale = 1.0337500000000002 ============================== Iteration 3 Current scale = 1.0337500000000002 Pressure = -34377.847500 Step reduced to 0.005 New scale = 1.0287500000000003 ============================== Iteration 4 Current scale = 1.0287500000000003 Pressure = -3513.723905 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/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 = 10802.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10767.304197712678 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: 1.0137500000000002 ============================== Iteration 1 Current scale = 1.0137500000000002 Pressure = 41381.813920 New scale = 1.0237500000000002 ============================== Iteration 2 Current scale = 1.0237500000000002 Pressure = -10925.208663 Step reduced to 0.005 New scale = 1.0187500000000003 ============================== Iteration 3 Current scale = 1.0187500000000003 Pressure = 5255.202870 Step reduced to 0.0025 New scale = 1.0212500000000002 ============================== Iteration 4 Current scale = 1.0212500000000002 Pressure = -3293.746780 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/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 = 10423.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10419.796009540474 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: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = -4845.675801 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 2538.841950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = -689.010362 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: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 204.189512 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 2424.881280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 3229.358012 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/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 = 2598.19 K Uncertainty = 108.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.4401990952942 108.79553492856176 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 2598.4401990952942 108.79553492856176 possibilities: current fit 0 2598.4401990952942 108.79553492856176 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 -8.364219 0.127388 988.456274 9.474822 -2587.680210 0.00000065 up 1.870e-08 1500/1 -8.263725 0.192667 1494.983085 9.611430 -4097.454183 -0.00000122 down 1.850e-08 2000/1 -8.177831 0.260043 2017.784170 9.726438 2204.767219 -0.00000297 down 2.760e-07 2400/1 -8.117410 0.309837 2404.158605 9.811700 9238.526020 -0.00000586 down 6.480e-07 2400/2 -7.975619 0.311462 2416.767990 10.026502 -4460.411792 -0.00000554 down 2.670e-06 2400/3 -8.121085 0.313041 2429.019410 9.791360 11953.219635 -0.00000719 down 3.550e-07 2400/4 -8.028309 0.307773 2388.146380 9.958779 -9985.248000 -0.00001191 down 7.970e-07 2800/1 -7.617204 0.351689 2728.909795 10.565221 8319.384315 0.00002463 up 3.700e-05 2800/2 -7.609096 0.356364 2765.185485 10.539390 14172.163475 0.00003256 up 4.840e-05 2800/3 -7.566466 0.357878 2776.926455 10.667657 10395.509921 0.00003124 up 4.320e-05 2800/4 -7.579494 0.357540 2774.304375 10.622693 10304.907552 0.00002893 up 3.540e-05 500/1 -8.434193 0.063683 494.141063 9.357188 -288.366234 0.00000043 up 1.030e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/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 = 2598.85 K Uncertainty = 108.78 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/04852296-312d-44b7-ad87-760ab43857f2/B4Mo2/Dir_lammps/cost_table.out Collected 44 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 44 Total wall time = 22:08:48 Total seconds = 79728 Total GPU hours = 22.15 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2598.8517534223465 STD_LMP = 108.78361669559354 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.06227232 PBE_energy_eV_per_atom = -8.12054668 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.56363363 PBE_energy_eV_per_atom = -7.64321902 DH_LMP_raw_PBE = 0.49863869 eV/atom DH_LMP_PBE = 0.42184536 eV/atom DH_PBE = 0.40053433 eV/atom Cp_solid_PBE = 1.91983316e-04 eV/atom/K Cp_liquid_PBE = 1.91983316e-04 eV/atom/K Cp_avg_PBE = 1.91983316e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.47732765 eV/atom MT_PBE = 2467.56141022 K