======================================================================================================= 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: -7.3447990000000001 -7.9330369999999997 1.5117130000000003 5.4240290000000000 -7.9330309999999997 -5.1779539999999997 6.9695330000000002 -3.9656660000000001 8.1260240000000010 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.916 10.916 11.416 77.400 93.425 82.639 In UNIT-cell, number of atoms: 4 6 total: 10 Inverse Matrix is: -6.4819658021797136E-002 4.4588642746897521E-002 4.0470796142489114E-002 -6.1132992691870447E-002 -5.3549859686206215E-002 -2.2749523060776666E-002 2.5760410630737821E-002 -6.4376240448228012E-002 7.7248164739645298E-002 In SUPER-cell, number of atoms: 60 90 total: 150 POSCAR_STRCT atoms = 150 Accepted radius = 11 with 150 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/Dir_lammps ['Al', 'O'] elements: ['Al', 'O'] counts: [60, 90] 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 = 1746.363475 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 31883.466500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -28178.032400 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 834.162889 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 33686.081200 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -21882.446400 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 5536.554300 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = -8570.459080 Step reduced to 0.00125 New scale = 1.0112500000000002 ============================== Iteration 5 Current scale = 1.0112500000000002 Pressure = -1689.990691 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0112500000000002 ============================== Iteration 1 Current scale = 1.0112500000000002 Pressure = 28440.591200 New scale = 1.0212500000000002 ============================== Iteration 2 Current scale = 1.0212500000000002 Pressure = -21716.315200 Step reduced to 0.005 New scale = 1.0162500000000003 ============================== Iteration 3 Current scale = 1.0162500000000003 Pressure = 4637.585185 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/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 = 6607.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6624.9222206883196 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: 1.0162500000000003 ============================== Iteration 1 Current scale = 1.0162500000000003 Pressure = 90788.371900 New scale = 1.0262500000000003 ============================== Iteration 2 Current scale = 1.0262500000000003 Pressure = 56874.104500 New scale = 1.0362500000000003 ============================== Iteration 3 Current scale = 1.0362500000000003 Pressure = 28878.834600 New scale = 1.0462500000000003 ============================== Iteration 4 Current scale = 1.0462500000000003 Pressure = 9269.674670 New scale = 1.0562500000000004 ============================== Iteration 5 Current scale = 1.0562500000000004 Pressure = 6625.911760 New scale = 1.0662500000000004 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/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 = 10796.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10806.621466924031 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: 1.0162500000000003 ============================== Iteration 1 Current scale = 1.0162500000000003 Pressure = 30195.092300 New scale = 1.0262500000000003 ============================== Iteration 2 Current scale = 1.0262500000000003 Pressure = -19952.906120 Step reduced to 0.005 New scale = 1.0212500000000004 ============================== Iteration 3 Current scale = 1.0212500000000004 Pressure = 3449.603631 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/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 = 10422.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10419.883446234906 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: 1.0212500000000004 ============================== Iteration 1 Current scale = 1.0212500000000004 Pressure = 6395.891573 New scale = 1.0312500000000004 ============================== Iteration 2 Current scale = 1.0312500000000004 Pressure = -39243.140800 Step reduced to 0.005 New scale = 1.0262500000000006 ============================== Iteration 3 Current scale = 1.0262500000000006 Pressure = -13291.092910 New scale = 1.0212500000000007 ============================== Iteration 4 Current scale = 1.0212500000000007 Pressure = 6396.014171 Step reduced to 0.0025 New scale = 1.0237500000000006 ============================== Iteration 5 Current scale = 1.0237500000000006 Pressure = -5383.425234 Step reduced to 0.00125 New scale = 1.0225000000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0225000000000006 ============================== Iteration 1 Current scale = 1.0225000000000006 Pressure = -5052.732810 Step reduced to 0.005 New scale = 1.0175000000000007 ============================== Iteration 2 Current scale = 1.0175000000000007 Pressure = 23072.083760 Step reduced to 0.0025 New scale = 1.0200000000000007 ============================== Iteration 3 Current scale = 1.0200000000000007 Pressure = 10150.319380 New scale = 1.0225000000000006 ============================== Iteration 4 Current scale = 1.0225000000000006 Pressure = -5052.503580 Step reduced to 0.00125 New scale = 1.0212500000000007 ============================== Iteration 5 Current scale = 1.0212500000000007 Pressure = 6064.057170 Step reduced to 0.000625 New scale = 1.0218750000000008 Now running full trajectory... /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/Dir_lammps ['Al', 'O'] elements: ['Al', 'O'] counts: [60, 90] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 2 | 0 | 2 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2451.39 K Uncertainty = 10218.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2451.3863776999997 10204.518131336299 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 2 0 2 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 1200 ... Using scale from current temperature folder: 1.0218750000000008 ============================== Iteration 1 Current scale = 1.0218750000000008 Pressure = 389.675980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0218750000000008 ============================== Iteration 1 Current scale = 1.0218750000000008 Pressure = 7983.590830 New scale = 1.0318750000000008 ============================== Iteration 2 Current scale = 1.0318750000000008 Pressure = -29178.421600 Step reduced to 0.005 New scale = 1.0268750000000009 ============================== Iteration 3 Current scale = 1.0268750000000009 Pressure = -5069.056720 New scale = 1.021875000000001 ============================== Iteration 4 Current scale = 1.021875000000001 Pressure = 8010.772000 Step reduced to 0.0025 New scale = 1.024375000000001 ============================== Iteration 5 Current scale = 1.024375000000001 Pressure = -3060.179737 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: 1.0662500000000004 ============================== Iteration 1 Current scale = 1.0662500000000004 Pressure = 18656.732700 New scale = 1.0762500000000004 ============================== Iteration 2 Current scale = 1.0762500000000004 Pressure = 6505.232950 New scale = 1.0862500000000004 ============================== Iteration 3 Current scale = 1.0862500000000004 Pressure = 9687.904900 New scale = 1.0962500000000004 ============================== Iteration 4 Current scale = 1.0962500000000004 Pressure = -4383.263700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0962500000000004 ============================== Iteration 1 Current scale = 1.0962500000000004 Pressure = 4422.957290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0962500000000004 ============================== Iteration 1 Current scale = 1.0962500000000004 Pressure = -4069.181300 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/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 = 2598.69 K Uncertainty = 109.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2597.8693029349502 108.89940085957517 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 2597.8693029349502 108.89940085957517 possibilities: current fit 0 2597.8693029349502 108.89940085957517 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 -7.343442 0.127180 987.201540 9.009903 1559.834337 0.00000075 up 4.950e-09 1500/1 -7.273179 0.195169 1514.939790 9.174757 -1833.746954 -0.00000006 down 7.090e-08 2000/1 -7.189710 0.256071 1987.676685 9.356482 -1682.642761 0.00000022 up 1.800e-07 2400/1 -7.113592 0.305399 2370.568370 9.545264 -3828.352253 0.00000234 up 3.040e-07 2400/2 -7.124601 0.313558 2433.900995 9.522371 -3783.991466 -0.00000057 down 7.200e-08 2400/3 -7.115916 0.305724 2373.091115 9.521942 -1039.082288 0.00000146 up 3.270e-07 2400/4 -7.107062 0.311054 2414.465850 9.575383 -2165.664665 0.00000141 up 1.530e-07 2800/1 -6.851896 0.357877 2777.917470 12.089780 15658.303275 0.00000040 up 2.790e-05 2800/2 -6.836467 0.354612 2752.572440 12.768428 4354.280401 0.00000466 up 3.960e-05 2800/3 -6.840830 0.363556 2821.998010 12.675643 12485.066687 0.00000270 up 5.560e-05 2800/4 -6.840939 0.358419 2782.125845 12.782294 16512.809330 0.00000149 up 3.960e-05 500/1 -7.414147 0.064427 500.096368 8.871467 -519.359703 0.00000009 up 4.020e-11 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/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 = 2598.94 K Uncertainty = 108.60 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/a8dcf3a1-c331-4f72-bca9-10a74dc3b0c0/Al4O6/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 49 Total wall time = 51:54:29 Total seconds = 186869 Total GPU hours = 51.91 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2598.936438120509 STD_LMP = 108.59729638567806 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.11696983 PBE_energy_eV_per_atom = -7.13334158 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.83311575 PBE_energy_eV_per_atom = -6.84087678 DH_LMP_raw_PBE = 0.28385408 eV/atom DH_LMP_PBE = 0.22285771 eV/atom DH_PBE = 0.23146843 eV/atom Cp_solid_PBE = 1.52490936e-04 eV/atom/K Cp_liquid_PBE = 1.52490936e-04 eV/atom/K Cp_avg_PBE = 1.52490936e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.29246481 eV/atom MT_PBE = 2699.35351708 K