======================================================================================================= 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) ======================================================================================================= *** Generate a supercell from the current unitcell *** The supercell is: 4.9466579999999976 6.9956309999999995 8.5678629999999991 9.8933160000000022 -6.9956309999999995 -9.9999999925159955E-007 4.9466579999999976 6.9956309999999995 -8.5678669999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.117 12.117 12.117 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 3.3692793199825453E-002 6.7385562804894397E-002 3.3692769605068951E-002 4.7648795611279236E-002 -4.7648787269273241E-002 4.7648778927267300E-002 5.8357595503663984E-002 0.0000000000000000 -5.8357595503663984E-002 In SUPER-cell, number of atoms: 108 total: 108 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [108] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 22266.567730 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 3978.755171 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 35932.404000 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 18976.879600 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 4902.242620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 28809.265300 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 16969.006560 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 3941.288530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 18840.848630 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 9846.474350 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = -1271.814645 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/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 = 8257.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8289.4562371541506 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 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 21419.375100 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 4287.235438 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/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 = 8259.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8257.3030277600392 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 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 7992.759030 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -3972.050069 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/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 = 7548.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 896.40593000000001 7566.4776507023325 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 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -4992.920350 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 = -3147.724000 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 = 11.999918 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3325.992390 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 = 3773.726160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 5365.302850 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -7316.534280 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -1425.145852 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/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 | 1 | 0 | 1 875 | 3 | 1 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 894.35 K Uncertainty = 68.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 894.91806500576035 68.531790585463710 500 1 0 1 750 1 0 1 875 3 1 4 1000 0 4 4 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 next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 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 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 799.726268 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 4665.369666 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 6734.129560 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -9167.726920 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -2185.176320 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 750, 750, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 3 | 1 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 901.10 K Uncertainty = 39.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 901.11662577098502 39.566301702997173 500 1 0 1 750 4 0 4 875 3 1 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 901.11662577098502 39.566301702997173 possibilities: current fit 0 901.11662577098502 39.566301702997173 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 -3.491830 0.127760 992.990790 19.273122 -1415.402859 0.00000702 up 8.400e-05 1000/2 -3.484517 0.128795 1001.035273 19.503346 -5789.868435 0.00000546 up 6.470e-05 1000/3 -3.483197 0.127949 994.456868 19.524642 -6632.423290 0.00000381 up 6.950e-05 1000/4 -3.490769 0.127677 992.348100 19.345643 -3293.122897 0.00000465 up 6.540e-05 1500/1 -3.398540 0.191808 1490.791850 20.639077 -5775.440915 0.00000472 up 1.410e-04 2000/1 -3.329740 0.256954 1997.126850 21.474856 -1494.939652 0.00000414 up 2.330e-04 500/1 -3.680986 0.063987 497.331050 17.166069 -4351.613963 0.00000062 up 3.700e-09 750/1 -3.650144 0.096561 750.500090 17.167772 8415.472750 -0.00000281 down 4.350e-08 750/2 -3.645782 0.095317 740.838037 17.335424 3033.975363 -0.00000043 down 1.450e-08 750/3 -3.648161 0.096193 747.646372 17.175597 8916.556050 -0.00000563 down 1.210e-07 750/4 -3.647456 0.095386 741.374070 17.236620 6397.088725 -0.00000171 down 7.100e-08 875/1 -3.628477 0.111226 864.486309 17.388798 8028.956410 -0.00000249 down 7.420e-08 875/2 -3.620410 0.113625 883.128062 17.599598 2815.631604 -0.00000474 down 1.040e-06 875/3 -3.558619 0.112056 870.932705 18.350538 973.443851 -0.00000058 down 1.270e-05 875/4 -3.624571 0.113262 880.310140 17.512323 4561.811025 -0.00000980 down 2.070e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 3 | 1 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 901.15 K Uncertainty = 39.55 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/5dcd6aeb-f809-4e5b-86b8-886133b7f43f/Al/Dir_lammps/cost_table.out Collected 43 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 43 Total wall time = 10:08:34 Total seconds = 36514 Total GPU hours = 10.14 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 901.1511957817262 STD_LMP = 39.547704044692686 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.63748708 PBE_energy_eV_per_atom = -3.61616125 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.50146134 PBE_energy_eV_per_atom = -3.48412274 DH_LMP_raw_PBE = 0.13602573 eV/atom DH_LMP_PBE = 0.10756990 eV/atom DH_PBE = 0.10358266 eV/atom Cp_solid_PBE = 1.38030172e-04 eV/atom/K Cp_liquid_PBE = 1.93954604e-04 eV/atom/K Cp_avg_PBE = 1.65992388e-04 eV/atom/K DeltaT_PBE = 171.43 K DH_raw_PBE = 0.13203850 eV/atom MT_PBE = 867.74872879 K