======================================================================================================= 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: -4.0825103700000005 6.0500836400000004 9.8369379899999991 8.9946511800000000 6.0245495199999999 1.6968588400000000 -4.0408006700000003 6.0780187200000011 -9.8369379899999991 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.249 10.958 12.249 97.027 106.852 82.973 In UNIT-cell, number of atoms: 12 10 total: 22 Inverse Matrix is: -4.4740182734290874E-002 7.6716179243881660E-002 -3.1506742912535406E-002 5.2486494652483916E-002 5.1383915413989192E-002 6.1350152346847389E-002 5.0808499344176743E-002 2.3560291901421297E-004 -5.0808509538090407E-002 In SUPER-cell, number of atoms: 48 40 total: 88 POSCAR_STRCT atoms = 88 Accepted radius = 11 with 88 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps ['Cu', 'Sn'] elements: ['Cu', 'Sn'] counts: [48, 40] 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 = 21661.249800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 1498.343918 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 = 23967.021400 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 6164.080050 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = -8438.593540 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = -1657.402251 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 28412.797400 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 13508.966610 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = 3341.478748 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 23591.045330 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 10957.900490 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = 2772.485970 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7623.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7594.8648667055741 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 12260.406484 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -1310.513472 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/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 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7633.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7606.0609085055121 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 4514.619130 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/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 1000 | 1 | 0 | 1 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1014.72 K Uncertainty = 3498.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1014.7184720000000 3501.6604939743902 500 1 0 1 1000 1 0 1 1125 0 1 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -1097.433259 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 1123.211256 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 2181.669400 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 5049.400709 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -8752.692969 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -2372.700071 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -201.310523 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -203.342506 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/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 1000 | 4 | 0 | 4 1125 | 1 | 3 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1114.10 K Uncertainty = 85.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1114.2764459562311 85.514933742645027 500 1 0 1 1000 4 0 4 1125 1 3 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -1686.779470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 25.442490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -352.828859 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1098.80 K Uncertainty = 36.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1098.9395085476183 35.796283144370506 500 1 0 1 1000 4 0 4 1125 1 3 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1098.9395085476183 35.796283144370506 possibilities: current fit 0 1098.9395085476183 35.796283144370506 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 -3.915310 0.129194 1005.196792 19.863541 -437.450661 -0.00000009 down 5.920e-07 P1 (1) 1000/2 -3.910405 0.127691 993.506351 19.928601 -1316.443524 0.00000122 up 6.450e-07 P1 (1) 1000/3 -3.908179 0.128064 996.409997 19.908006 570.629272 -0.00000021 down 1.160e-06 P1 (1) 1000/4 -3.915926 0.128433 999.280180 19.835482 395.004472 0.00000013 up 1.990e-06 P1 (1) 1125/1 -3.812399 0.139314 1083.935322 20.625349 4775.012634 0.00001449 up 2.510e-05 P1 (1) 1125/2 -3.808580 0.140391 1092.315085 20.551007 5638.651855 0.00001314 up 3.090e-05 P1 (1) 1125/3 -3.836664 0.143850 1119.230250 20.412071 4200.422426 0.00000942 up 1.240e-05 P1 (1) 1125/4 -3.884759 0.143607 1117.344190 20.163283 -577.785734 0.00000035 up 2.150e-06 P1 (1) 1250/1 -3.753700 0.160164 1246.162555 21.488191 -3390.976056 0.00001238 up 6.210e-05 P1 (1) 1250/2 -3.746389 0.160407 1248.057180 21.876163 -3656.588349 0.00000539 up 1.030e-04 P1 (1) 1250/3 -3.750100 0.160634 1249.823665 21.732896 -3373.006721 0.00000723 up 3.910e-05 P1 (1) 1250/4 -3.744718 0.159307 1239.494680 21.838259 -1627.980699 0.00000595 up 8.600e-05 P1 (1) 1500/1 -3.703515 0.191960 1493.555215 22.472232 -4335.787900 0.00000612 up 7.660e-05 P1 (1) 2000/1 -3.631682 0.256020 1991.972265 23.596172 -2488.964506 0.00000573 up 1.740e-04 P1 (1) 500/1 -4.007947 0.064205 499.548622 18.955328 -24.616231 0.00000015 up 2.550e-06 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1098.82 K Uncertainty = 36.28 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ab1fe009-f108-4c6f-abab-e1e9fd8e064a/Cu12Sn10/Dir_lammps/cost_table.out Collected 41 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 41 Total wall time = 9:48:17 Total seconds = 35297 Total GPU hours = 9.80 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1098.8177633482076 STD_LMP = 36.28397040118113 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.90737450 PBE_energy_eV_per_atom = -3.62166687 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.80578812 PBE_energy_eV_per_atom = -3.52065431 DH_LMP_raw_PBE = 0.10158638 eV/atom DH_LMP_PBE = 0.08210726 eV/atom DH_PBE = 0.08153345 eV/atom Cp_solid_PBE = 1.98915211e-04 eV/atom/K Cp_liquid_PBE = 1.90666995e-04 eV/atom/K Cp_avg_PBE = 1.94791103e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.10101256 eV/atom MT_PBE = 1091.13853507 K