======================================================================================================= 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: -8.9742068100000001 0.0000000000000000 6.5250820000000003 4.4871019199999997 -7.7718909599999995 6.5250820000000003 4.4871048900000003 7.7718909599999995 6.5250820000000003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.096 11.096 11.096 88.926 88.926 88.926 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -7.4286973855315755E-002 3.7143486927657877E-002 3.7143486927657877E-002 1.4194249091560590E-008 -6.4334414588605865E-002 6.4334400394356769E-002 5.1084926340133847E-002 5.1084926340133854E-002 5.1084926340133854E-002 In SUPER-cell, number of atoms: 54 108 total: 162 POSCAR_STRCT atoms = 162 Accepted radius = 11 with 162 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/Dir_lammps ['Al', 'B'] elements: ['Al', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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 = 29075.429800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -21866.438700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 3174.907242 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 = 53671.429600 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 14934.686520 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -25795.061540 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = -27630.064300 New scale = 1.0150000000000003 ============================== Iteration 5 Current scale = 1.0150000000000003 Pressure = 47.421778 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 120579.526000 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 87949.768100 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = 43147.854840 New scale = 1.0450000000000004 ============================== Iteration 4 Current scale = 1.0450000000000004 Pressure = 16245.093700 New scale = 1.0550000000000004 ============================== Iteration 5 Current scale = 1.0550000000000004 Pressure = -4493.874026 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 19311.694000 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = 728.898498 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/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 = 7596.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7590.7223401322044 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: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 109098.267700 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 61812.629900 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = 32503.120070 New scale = 1.0450000000000004 ============================== Iteration 4 Current scale = 1.0450000000000004 Pressure = -300.788559 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/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 1250 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.99 K Uncertainty = 7349.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7325.0295098974366 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -13982.528399 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -4087.538594 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/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 1250 | 1 | 0 | 1 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.68 K Uncertainty = 7349.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.6813775000001 7349.5708307995310 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 4134.206100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -2136.682911 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 7158.496770 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -20237.042830 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -15961.712530 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = 3253.539785 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -2573.025345 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 1441.612790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -421.359966 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/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 1250 | 4 | 0 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1311.98 K Uncertainty = 33.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1312.0989634786965 33.647155468739065 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1312.0989634786965 33.647155468739065 possibilities: current fit 0 1312.0989634786965 33.647155468739065 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 -5.590905 0.128287 995.543327 9.069911 2747.588846 0.00000036 up 1.170e-07 P1 (1) 1250/1 -5.444608 0.159885 1240.754105 9.803319 -1194.412913 -0.00000274 down 2.970e-06 P1 (1) 1250/2 -5.438083 0.161316 1251.860595 9.832625 2590.601750 -0.00000501 down 1.980e-06 P1 (1) 1250/3 -5.451504 0.160529 1245.754035 9.722363 8985.113875 -0.00000562 down 4.880e-07 P1 (1) 1250/4 -5.427443 0.161529 1253.508130 9.844073 7331.991160 -0.00000383 down 7.660e-07 P1 (1) 1375/1 -5.375619 0.177731 1379.245255 10.091967 6081.837534 -0.00000165 down 3.480e-06 P1 (1) 1375/2 -5.401285 0.177227 1375.333440 9.922932 10944.246295 -0.00000313 down 3.040e-06 P1 (1) 1375/3 -5.396333 0.177225 1375.316605 10.063034 -3355.176859 -0.00000604 down 4.590e-06 P1 (1) 1375/4 -5.380836 0.176863 1372.511185 10.043610 -1323.924769 -0.00000166 down 3.940e-06 P1 (1) 1500/1 -5.368021 0.193449 1501.221380 10.035572 2337.039306 -0.00000336 down 4.390e-06 P1 (1) 2000/1 -5.091202 0.256190 1988.105410 11.417738 14332.837424 0.00001614 up 8.360e-05 P1 (1) 500/1 -5.674085 0.063834 495.372707 8.866118 -427.799242 0.00000018 up 1.070e-07 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/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 1250 | 4 | 0 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1311.96 K Uncertainty = 33.55 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/Dir_lammps/cost_table.out Collected 42 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 42 Total wall time = 33:48:02 Total seconds = 121682 Total GPU hours = 33.80 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1311.96141389527 STD_LMP = 33.54880219636572 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.44009599 PBE_energy_eV_per_atom = -5.43584944 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.39461466 PBE_energy_eV_per_atom = -5.39180952 DH_LMP_raw_PBE = 0.04548133 eV/atom DH_LMP_PBE = -0.00357247 eV/atom DH_PBE = -0.00501388 eV/atom Cp_solid_PBE = 2.90882099e-04 eV/atom/K Cp_liquid_PBE = 4.93978660e-04 eV/atom/K Cp_avg_PBE = 3.92430379e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.04403992 eV/atom MT_PBE = 1841.30655616 K