======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -11.382023999999999 0.0000000000000000 11.382023999999999 0.0000000000000000 11.382023999999999 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.382 11.382 11.382 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.7857836180981530E-002 0.0000000000000000 8.7857836180981530E-002 -0.0000000000000000 -8.7857836180981530E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 64 64 total: 128 POSCAR_STRCT atoms = 128 Accepted radius = 11 with 128 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps ['Al', 'Fe'] elements: ['Al', 'Fe'] counts: [64, 64] 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 = 13776.523100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -20470.839400 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -4199.430540 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 26016.181300 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -6836.034440 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 8452.453710 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = 525.980111 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 37047.462400 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 8832.561910 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = -15717.000280 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 4 Current scale = 1.0275000000000003 Pressure = -3673.086120 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 22576.288700 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = 876.067540 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/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 = 6627.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6636.9933974404057 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: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 42988.822800 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 20385.306800 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = 8414.320440 New scale = 1.0675000000000003 ============================== Iteration 4 Current scale = 1.0675000000000003 Pressure = -8781.877473 Step reduced to 0.005 New scale = 1.0625000000000004 ============================== Iteration 5 Current scale = 1.0625000000000004 Pressure = -2948.110130 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/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 = 10807.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10811.287862617806 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: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 21246.241900 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 1909.187608 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 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 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10882.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10881.203469111078 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 2911.006810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 1329.388510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -3340.614399 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 3180.204321 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 4293.527370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 847.741682 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/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 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2373.13 K Uncertainty = 9564.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2373.1287594102000 9603.9873744983033 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = 6496.183830 New scale = 1.0725000000000005 ============================== Iteration 2 Current scale = 1.0725000000000005 Pressure = -4622.184660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0725000000000005 ============================== Iteration 1 Current scale = 1.0725000000000005 Pressure = -743.673050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0725000000000005 ============================== Iteration 1 Current scale = 1.0725000000000005 Pressure = -11197.271696 Step reduced to 0.005 New scale = 1.0675000000000006 ============================== Iteration 2 Current scale = 1.0675000000000006 Pressure = -3399.643600 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/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 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2319.27 K Uncertainty = 112.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2319.6485184782605 112.64046996731929 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 4 4 current fit 1 2319.6485184782605 112.64046996731929 possibilities: current fit 0 2319.6485184782605 112.64046996731929 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 -6.281120 0.129525 1005.979760 12.496833 -142.800374 -0.00000082 down 1.950e-08 P1 (1) 1500/1 -6.192376 0.193691 1504.333655 13.008115 -211.403749 0.00000013 up 3.220e-08 P1 (1) 2000/1 -6.078787 0.257424 1999.331355 13.768469 -5781.478834 0.00000384 up 3.940e-08 2000/2 -6.079075 0.257396 1999.112100 13.774623 -6061.515060 0.00000408 up 1.000e-07 P1 (1) 2000/3 -6.079745 0.259256 2013.553385 13.779512 -5940.489335 0.00000306 up 4.870e-08 P1 (1) 2000/4 -6.078571 0.258598 2008.444170 13.759095 -3848.943931 0.00000424 up 1.160e-07 P1 (1) 2400/1 -5.924369 0.303529 2357.411490 14.466866 14322.903275 0.00001788 up 1.150e-05 P1 (1) 2400/2 -5.934545 0.297678 2311.969780 14.416448 13152.458399 0.00001738 up 7.420e-06 P1 (1) 2400/3 -5.885028 0.299025 2322.426465 14.538148 27418.606390 0.00002670 up 2.300e-05 P1 (1) 2400/4 -5.948570 0.305162 2370.097410 14.457214 4407.677941 0.00001269 up 2.050e-06 P1 (1) 2800/1 -5.693234 0.358765 2786.407380 16.233489 1643.627127 0.00001770 up 1.190e-04 P1 (1) 2800/2 -5.680367 0.355085 2757.831195 16.319340 966.492478 0.00001455 up 1.400e-04 P1 (1) 2800/3 -5.677849 0.356673 2770.165370 16.360254 108.752702 0.00001464 up 1.600e-04 P1 (1) 2800/4 -5.681118 0.353296 2743.935265 16.260536 3260.204165 0.00001729 up 1.450e-04 P1 (1) 500/1 -6.355247 0.064463 500.661651 12.107365 842.687808 -0.00000005 down 4.150e-10 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/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 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2318.39 K Uncertainty = 112.16 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/34ff7364-14ff-411d-8495-9b5788bc64ad/AlFe/Dir_lammps/cost_table.out Collected 46 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 46 Total wall time = 11:21:56 Total seconds = 40916 Total GPU hours = 11.37 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2318.38876413511 STD_LMP = 112.15953559155814 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.04236438 PBE_energy_eV_per_atom = -5.94397100 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.88500495 PBE_energy_eV_per_atom = -5.78691668 DH_LMP_raw_PBE = 0.15735943 eV/atom DH_LMP_PBE = 0.05309655 eV/atom DH_PBE = 0.05279145 eV/atom Cp_solid_PBE = 2.17214322e-04 eV/atom/K Cp_liquid_PBE = 5.33336589e-04 eV/atom/K Cp_avg_PBE = 3.25821484e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.15705432 eV/atom MT_PBE = 2305.06679655 K