======================================================================================================= 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: -2.0345179999999994 0.0000000000000000 10.172590000000000 10.172590000000000 4.0690359999999988 2.0345179999999998 -4.0690359999999997 10.172590000000000 -2.0345180000000003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.374 11.144 11.144 91.910 96.167 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -2.2635647155221709E-002 8.0841596982934680E-002 -3.2336638793173868E-002 9.7009916379521659E-003 3.5570302672491262E-002 8.4075260862252074E-002 9.3776252500204230E-002 1.6168319396586934E-002 -6.4673277586347715E-003 In SUPER-cell, number of atoms: 76 76 total: 152 POSCAR_STRCT atoms = 152 Accepted radius = 11 with 152 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps ['Al', 'N'] elements: ['Al', 'N'] counts: [76, 76] 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 = 12184.631020 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -48569.525800 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -18356.739000 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 12184.621960 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -3125.804750 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 = 30337.427100 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -30827.678700 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -1002.834230 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 = 36588.252900 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -19565.325500 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = 5999.262640 Step reduced to 0.0025 New scale = 1.0150000000000003 ============================== Iteration 4 Current scale = 1.0150000000000003 Pressure = -7747.617686 Step reduced to 0.00125 New scale = 1.0137500000000004 ============================== Iteration 5 Current scale = 1.0137500000000004 Pressure = -1186.384642 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0137500000000004 ============================== Iteration 1 Current scale = 1.0137500000000004 Pressure = 40911.457100 New scale = 1.0237500000000004 ============================== Iteration 2 Current scale = 1.0237500000000004 Pressure = -13700.875110 Step reduced to 0.005 New scale = 1.0187500000000005 ============================== Iteration 3 Current scale = 1.0187500000000005 Pressure = 11671.673650 Step reduced to 0.0025 New scale = 1.0212500000000004 ============================== Iteration 4 Current scale = 1.0212500000000004 Pressure = -919.013621 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/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 = 6620.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6612.1534163879242 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: 1.0212500000000004 ============================== Iteration 1 Current scale = 1.0212500000000004 Pressure = 48490.635400 New scale = 1.0312500000000004 ============================== Iteration 2 Current scale = 1.0312500000000004 Pressure = 7366.961020 New scale = 1.0412500000000005 ============================== Iteration 3 Current scale = 1.0412500000000005 Pressure = -31429.363850 Step reduced to 0.005 New scale = 1.0362500000000006 ============================== Iteration 4 Current scale = 1.0362500000000006 Pressure = -12284.677224 New scale = 1.0312500000000007 ============================== Iteration 5 Current scale = 1.0312500000000007 Pressure = 5397.963600 Step reduced to 0.0025 New scale = 1.0337500000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/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 = 9746.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9738.8848862220784 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: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = 59684.984300 New scale = 1.0437500000000006 ============================== Iteration 2 Current scale = 1.0437500000000006 Pressure = 31176.514700 New scale = 1.0537500000000006 ============================== Iteration 3 Current scale = 1.0537500000000006 Pressure = -5724.471350 Step reduced to 0.005 New scale = 1.0487500000000007 ============================== Iteration 4 Current scale = 1.0487500000000007 Pressure = -4585.127010 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12751.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12752.572521208514 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0487500000000007 ============================== Iteration 1 Current scale = 1.0487500000000007 Pressure = 164751.726000 New scale = 1.0587500000000007 ============================== Iteration 2 Current scale = 1.0587500000000007 Pressure = 93730.551530 New scale = 1.0687500000000008 ============================== Iteration 3 Current scale = 1.0687500000000008 Pressure = 56567.039600 New scale = 1.0787500000000008 ============================== Iteration 4 Current scale = 1.0787500000000008 Pressure = 61697.550800 New scale = 1.0887500000000008 ============================== Iteration 5 Current scale = 1.0887500000000008 Pressure = 85793.508400 New scale = 1.0987500000000008 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17712.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17749.949627180140 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0987500000000008 ============================== Iteration 1 Current scale = 1.0987500000000008 Pressure = 29155.419300 New scale = 1.1087500000000008 ============================== Iteration 2 Current scale = 1.1087500000000008 Pressure = 2471.796260 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17721.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17784.493099941144 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0487500000000007 ============================== Iteration 1 Current scale = 1.0487500000000007 Pressure = 21628.669900 New scale = 1.0587500000000007 ============================== Iteration 2 Current scale = 1.0587500000000007 Pressure = -19567.094790 Step reduced to 0.005 New scale = 1.0537500000000009 ============================== Iteration 3 Current scale = 1.0537500000000009 Pressure = 4156.162290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0537500000000009 ============================== Iteration 1 Current scale = 1.0537500000000009 Pressure = 2542.891542 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0537500000000009 ============================== Iteration 1 Current scale = 1.0537500000000009 Pressure = 1180.037470 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.1087500000000008 ============================== Iteration 1 Current scale = 1.1087500000000008 Pressure = 2421.805770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.1087500000000008 ============================== Iteration 1 Current scale = 1.1087500000000008 Pressure = 16364.309880 New scale = 1.1187500000000008 ============================== Iteration 2 Current scale = 1.1187500000000008 Pressure = 23384.292300 New scale = 1.1287500000000008 ============================== Iteration 3 Current scale = 1.1287500000000008 Pressure = 8565.576200 New scale = 1.1387500000000008 ============================== Iteration 4 Current scale = 1.1387500000000008 Pressure = -4965.148900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.1387500000000008 ============================== Iteration 1 Current scale = 1.1387500000000008 Pressure = 2143.952500 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 5 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 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.58 K Uncertainty = 106.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3796.6918894661776 105.51633302795138 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0 4 4 4400 0 1 1 current fit 1 3796.6918894661776 105.51633302795138 possibilities: current fit 0 3796.6918894661776 105.51633302795138 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 -7.108207 0.128509 997.471214 8.819244 -1731.080289 -0.00000009 down 2.240e-09 1500/1 -7.037696 0.195304 1515.924100 8.991417 214.712273 0.00000012 up 8.740e-11 2000/1 -6.956057 0.259121 2011.260350 9.225593 -1701.108352 0.00000039 up 2.280e-08 2800/1 -6.811084 0.362460 2813.365145 9.676690 -4857.119617 0.00000241 up 6.860e-09 3600/1 -6.643475 0.464990 3609.194840 10.219459 839.317137 0.00000346 up 1.620e-08 3600/2 -6.639108 0.465540 3613.460770 10.237204 -2059.278172 0.00000191 up 8.060e-08 3600/3 -6.609987 0.465246 3611.181700 10.319971 3238.449570 0.00000558 up 7.380e-08 3600/4 -6.581945 0.459531 3566.819620 10.472058 -2520.516862 0.00000327 up 3.270e-08 4000/1 -6.154096 0.516991 4012.817770 13.240089 27963.325930 0.00001469 up 1.520e-04 4000/2 -6.145881 0.512851 3980.680070 13.276445 24522.114680 0.00001939 up 1.380e-04 4000/3 -6.113765 0.502424 3899.747555 13.739183 11439.479605 0.00001102 up 1.430e-04 4000/4 -6.103935 0.510043 3958.887740 13.728938 15621.020050 0.00001199 up 1.230e-04 4400/1 -6.037176 0.563396 4373.007525 13.268186 38648.895150 0.00001432 up 2.120e-04 500/1 -7.178027 0.065281 506.700009 8.660137 1463.506885 -0.00000020 down 1.400e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 5 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 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.56 K Uncertainty = 105.51 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/1ff57b13-4f90-4ffd-a6de-950a157e6c70/AlN/Dir_lammps/cost_table.out Collected 58 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 58 Total wall time = 25:27:41 Total seconds = 91661 Total GPU hours = 25.46 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3797.563302581374 STD_LMP = 105.5108712924663 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.60583758 PBE_energy_eV_per_atom = -6.60275279 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.11139655 PBE_energy_eV_per_atom = -6.12779534 DH_LMP_raw_PBE = 0.49444104 eV/atom DH_LMP_PBE = 0.42156718 eV/atom DH_PBE = 0.40208359 eV/atom Cp_solid_PBE = 1.81052244e-04 eV/atom/K Cp_liquid_PBE = 1.83317023e-04 eV/atom/K Cp_avg_PBE = 1.82184633e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.47495745 eV/atom MT_PBE = 3622.05113639 K