======================================================================================================= 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 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [96] 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 = 29803.058800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 9133.110130 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -6626.154690 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = 2309.898296 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 29208.207800 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 13370.866740 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 781.674230 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 28396.995300 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 15484.738930 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = 1091.868750 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 = 19470.717830 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = 7116.179940 New scale = 1.0750000000000002 ============================== Iteration 3 Current scale = 1.0750000000000002 Pressure = 4085.175510 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/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 = 8255.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8274.0191242000947 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 19158.455400 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 1877.263019 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/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 = 8241.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8265.9275607331201 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 6288.421860 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -6393.527640 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 456.076140 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/Al/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 758.85 K Uncertainty = 3304.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 758.84672341199996 3299.7508366308271 500 1 0 1 750 1 0 1 875 0 1 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 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 3668.946380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 3015.554761 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 4645.942310 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 1102.667493 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 3383.848940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 2837.531170 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/Al/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 811.89 K Uncertainty = 34.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 811.95187849296099 34.029587999253899 500 1 0 1 750 4 0 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 811.95187849296099 34.029587999253899 possibilities: current fit 0 811.95187849296099 34.029587999253899 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 -3.454764 0.129235 1005.041124 19.853030 -5864.754820 0.00000367 up 8.440e-05 P1 (1) 1500/1 -3.367910 0.192023 1493.329520 21.068071 -3736.476396 0.00000504 up 1.900e-04 P1 (1) 2000/1 -3.293261 0.256289 1993.117025 22.144567 82.464668 0.00000548 up 2.630e-04 P1 (1) 500/1 -3.648115 0.063016 490.068263 17.192281 -4555.287406 0.00000068 up 9.440e-08 P1 (1) 750/1 -3.591667 0.097122 755.305892 17.639321 2657.597546 -0.00000547 down 9.830e-07 P1 (1) 750/2 -3.593657 0.096850 753.186374 17.549686 5438.917365 -0.00000409 down 1.060e-06 P1 (1) 750/3 -3.592157 0.097389 757.381085 17.606481 3515.224925 -0.00000431 down 7.770e-07 P1 (1) 750/4 -3.610137 0.097601 759.029411 17.367473 4511.868130 -0.00000758 down 5.790e-08 P1 (1) 875/1 -3.481717 0.111531 867.360568 19.408776 -5526.113320 0.00000388 up 6.450e-05 P1 (1) 875/2 -3.482047 0.114076 887.149835 19.442305 -6116.237980 0.00000356 up 3.850e-05 P1 (1) 875/3 -3.483671 0.112757 876.896487 19.349244 -5608.813809 0.00000309 up 5.870e-05 P1 (1) 875/4 -3.483964 0.112220 872.716113 19.344549 -4136.941940 0.00000307 up 4.530e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/Al/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 811.86 K Uncertainty = 34.13 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/eb0b136f-78af-4668-860d-85e45fee5391/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 = 1:02:22 Total seconds = 3742 Total GPU hours = 1.04 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 811.8590953228468 STD_LMP = 34.12603270191703 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.59617766 PBE_energy_eV_per_atom = -3.61410979 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.48658340 PBE_energy_eV_per_atom = -3.49441355 DH_LMP_raw_PBE = 0.10959426 eV/atom DH_LMP_PBE = 0.08601629 eV/atom DH_PBE = 0.09611827 eV/atom Cp_solid_PBE = 1.97086667e-04 eV/atom/K Cp_liquid_PBE = 1.80160855e-04 eV/atom/K Cp_avg_PBE = 1.88623761e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.11969624 eV/atom MT_PBE = 907.20601110 K