======================================================================================================= 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: 6.4391363200000002 4.5531590800000004 -8.3646815399999994 -6.4391383199999996 9.1063181600000007 0.0000000000000000 6.4391363200000002 4.5531590800000004 8.3646856199999995 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.496 11.153 11.496 90.000 93.372 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 5.1766784169637342E-002 -5.1766771544627332E-002 5.1766758919617316E-002 3.6604638427203948E-002 7.3209236261113086E-002 3.6604620572746341E-002 -5.9775124213365650E-002 0.0000000000000000 5.9775124213365650E-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/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/Dir_lammps ['Pt'] elements: ['Pt'] 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 = -18132.956300 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 9179.708753 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -4784.751480 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 46383.748400 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -6343.709470 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = 18898.567633 Step reduced to 0.0025 New scale = 1.005 ============================== Iteration 4 Current scale = 1.005 Pressure = 4887.184630 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 54606.069900 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = 4986.447321 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.015 ============================== Iteration 1 Current scale = 1.015 Pressure = 53039.477930 New scale = 1.025 ============================== Iteration 2 Current scale = 1.025 Pressure = 6902.396910 New scale = 1.035 ============================== Iteration 3 Current scale = 1.035 Pressure = -28615.384840 Step reduced to 0.005 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -9007.357020 New scale = 1.0250000000000001 ============================== Iteration 5 Current scale = 1.0250000000000001 Pressure = 6923.525020 Step reduced to 0.0025 New scale = 1.0275 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7267.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7250.5485037319313 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -12384.002657 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 6061.120204 Step reduced to 0.0025 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -3108.804077 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7267.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7275.2778038134347 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.015 ============================== Iteration 1 Current scale = 1.015 Pressure = 30188.132650 New scale = 1.025 ============================== Iteration 2 Current scale = 1.025 Pressure = -15194.548580 Step reduced to 0.005 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 6107.426790 Step reduced to 0.0025 New scale = 1.0225 ============================== Iteration 4 Current scale = 1.0225 Pressure = -5155.748350 Step reduced to 0.00125 New scale = 1.02125 ============================== Iteration 5 Current scale = 1.02125 Pressure = 262.025029 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/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 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 0 | 1 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1538.83 K Uncertainty = 7287.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1538.8273520000000 7298.3212712018703 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 0 1 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.015 ============================== Iteration 1 Current scale = 1.015 Pressure = 9615.460480 New scale = 1.025 ============================== Iteration 2 Current scale = 1.025 Pressure = -26878.980360 Step reduced to 0.005 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -8021.123290 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = 9615.384210 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 5 Current scale = 1.0175 Pressure = 1519.502292 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = -772.563552 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 4835.918490 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = -2255.529616 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = -1742.746030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = -6284.519520 Step reduced to 0.005 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = 13541.699810 Step reduced to 0.0025 New scale = 1.01875 ============================== Iteration 3 Current scale = 1.01875 Pressure = 3139.330421 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/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 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1562.01 K Uncertainty = 33.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1561.9444786661932 33.422526453065693 500 1 0 1 1000 1 0 1 1500 4 0 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 current fit 1 1561.9444786661932 33.422526453065693 possibilities: current fit 0 1561.9444786661932 33.422526453065693 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 -5.913221 0.128984 1003.091136 16.379493 -10641.087885 0.00000179 up 6.870e-08 P1 (1) 1500/1 -5.837137 0.193385 1503.921010 16.540317 13112.202955 -0.00000646 down 1.980e-07 P1 (1) 1500/2 -5.839509 0.195849 1523.084240 16.536260 12177.602835 -0.00000964 down 3.480e-07 P1 (1) 1500/3 -5.838028 0.193160 1502.177860 16.539682 11751.495660 -0.00000689 down 1.840e-07 P1 (1) 1500/4 -5.743939 0.195006 1516.529455 17.114045 1360.752808 -0.00000625 down 1.730e-06 P1 (1) 1625/1 -5.615256 0.206863 1608.738590 18.047303 -9304.478991 0.00000902 up 3.270e-05 P1 (1) 1625/2 -5.614473 0.208130 1618.593505 18.011749 -1365.979656 0.00001176 up 2.250e-05 P1 (1) 1625/3 -5.615470 0.205627 1599.127195 18.002842 -4790.397250 0.00001151 up 1.710e-05 P1 (1) 1625/4 -5.614333 0.210955 1640.565495 18.080938 -12129.152300 0.00000677 up 3.090e-05 P1 (1) 1750/1 -5.594912 0.226792 1763.723490 18.223927 -16629.930595 0.00000586 up 4.380e-05 P1 (1) 2000/1 -5.539500 0.256637 1995.828535 18.665608 -20169.223750 0.00000816 up 5.220e-05 P1 (1) 500/1 -5.991499 0.064074 498.295138 16.036313 -2380.319038 0.00000001 up 1.870e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/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 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1561.88 K Uncertainty = 33.47 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/cd68673a-7ca1-4c22-9b12-1b51e84a280b/Pt/Dir_lammps/cost_table.out Collected 46 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 46 Total wall time = 5:40:02 Total seconds = 20402 Total GPU hours = 5.67 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1561.876712095682 STD_LMP = 33.46780091187154 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.80579766 PBE_energy_eV_per_atom = -5.86513219 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.61420352 PBE_energy_eV_per_atom = -5.66798256 DH_LMP_raw_PBE = 0.19159414 eV/atom DH_LMP_PBE = 0.16703454 eV/atom DH_PBE = 0.17259003 eV/atom Cp_solid_PBE = 1.82914844e-04 eV/atom/K Cp_liquid_PBE = 2.10038690e-04 eV/atom/K Cp_avg_PBE = 1.96476767e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.19714963 eV/atom MT_PBE = 1613.82397972 K