======================================================================================================= 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: 6.5955440000000003 4.6637540000000000 -8.5678669999999997 -6.5955440000000003 9.3275079999999999 0.0000000000000000 6.5955440000000003 4.6637540000000000 8.5678629999999991 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.775 11.424 11.775 90.000 93.372 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 5.0539160306292547E-002 -5.0539172103670801E-002 5.0539183901049049E-002 3.5736582109948976E-002 7.1473180903909875E-002 3.5736598793960905E-002 -5.8357595503663991E-002 0.0000000000000000 5.8357595503663991E-002 In SUPER-cell, number of atoms: 96 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [96] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = 13214.184450 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -4939.090210 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 = 37155.694300 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 19436.577600 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 3711.715705 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 24789.248100 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 15577.300340 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 5541.613230 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = -9427.709195 Step reduced to 0.005 New scale = 1.0550000000000002 ============================== Iteration 5 Current scale = 1.0550000000000002 Pressure = -3889.041580 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 12762.510200 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = 2938.720080 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8260.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8283.3838030793413 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 29233.989000 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 9766.292810 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = -4295.871953 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 759.09 K Uncertainty = 8255.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8255.7264466042125 500 1 0 1 750 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -3770.797390 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 896.41 K Uncertainty = 7549.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 896.40593000000001 7544.6299067626633 500 1 0 1 750 1 0 1 875 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -3171.416562 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -2352.993011 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -142.452935 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 4146.118400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 5585.399970 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -8345.612000 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -468.203623 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -2307.596187 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 937.27 K Uncertainty = 34.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 936.91120914725047 34.097236708771163 500 1 0 1 750 1 0 1 875 4 0 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 936.91120914725047 34.097236708771163 possibilities: current fit 0 936.91120914725047 34.097236708771163 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 -3.488407 0.127756 993.535124 19.421909 -5691.082520 0.00000528 up 8.080e-05 1000/2 -3.485377 0.128609 1000.174142 19.452388 -4899.420975 0.00000478 up 5.240e-05 1000/3 -3.490312 0.129535 1007.372019 19.426427 -5927.749255 0.00000295 up 8.600e-05 1000/4 -3.487770 0.129145 1004.338468 19.463146 -6184.817535 0.00000235 up 6.060e-05 1500/1 -3.403006 0.194214 1510.370770 20.525666 -3624.046415 0.00000181 up 1.600e-04 2000/1 -3.322489 0.254054 1975.735315 21.596562 -1461.907640 0.00000740 up 2.750e-04 500/1 -3.680798 0.064036 498.001468 17.184378 -4792.818050 0.00000092 up 2.670e-09 750/1 -3.651953 0.097229 756.135982 17.128746 9583.446995 -0.00000297 down 2.190e-08 875/1 -3.630066 0.113653 883.859624 17.340955 9701.183855 -0.00000466 down 1.170e-08 875/2 -3.620330 0.113995 886.519310 17.679982 -380.916820 -0.00001087 down 1.680e-07 875/3 -3.626518 0.113701 884.233905 17.466859 5824.883837 -0.00000953 down 1.110e-07 875/4 -3.631186 0.113931 886.023842 17.347852 9033.860720 -0.00000384 down 4.050e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 937.15 K Uncertainty = 34.17 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/cost_table.out Collected 36 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 36 Total wall time = 6:12:00 Total seconds = 22320 Total GPU hours = 6.20 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 937.1450882005632 STD_LMP = 34.171975909002015 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.62141542 PBE_energy_eV_per_atom = -3.60544128 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.48385635 PBE_energy_eV_per_atom = -3.47166097 DH_LMP_raw_PBE = 0.13755906 eV/atom DH_LMP_PBE = 0.11807332 eV/atom DH_PBE = 0.11429457 eV/atom Cp_solid_PBE = 1.51905208e-04 eV/atom/K Cp_liquid_PBE = 1.59866667e-04 eV/atom/K Cp_avg_PBE = 1.55885938e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.13378031 eV/atom MT_PBE = 907.15319876 K