======================================================================================================= 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: -2.8738322500000000 -4.9776141100000002 9.2610945400000002 3.7439999999833162E-005 -9.9552498800000002 -4.6305472700000001 11.495403880000000 -4.3319999999999999E-005 4.6305472700000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.900 10.979 12.393 99.066 85.819 86.805 In UNIT-cell, number of atoms: 6 2 total: 8 Inverse Matrix is: -3.1633333616747777E-002 1.5816288268138249E-002 7.9082955501633800E-002 -3.6527214522150631E-002 -8.2185905515410884E-002 -9.1314764711096282E-003 7.8529889111004308E-002 -3.9264944555502154E-002 1.9632472277751077E-002 In SUPER-cell, number of atoms: 66 22 total: 88 POSCAR_STRCT atoms = 88 Accepted radius = 11 with 88 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/Dir_lammps ['Ti', 'Al'] elements: ['Ti', 'Al'] counts: [66, 22] solid atom IDs: 1:88 liquid atom IDs: 89:176 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 = 2549.460340 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 24941.997200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -4703.772430 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 22526.035600 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -2142.298370 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 16944.418190 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -4677.768203 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/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 = 6626.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6620.2835724894185 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 18192.535230 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -1282.039952 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/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 = 10806.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10807.177432837476 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 8587.365280 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -9761.490420 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -1164.192810 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/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 = 10861.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10872.794150161124 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1447.863746 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -534.360306 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -6008.680150 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 10894.789370 Step reduced to 0.0025 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = 4099.532611 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -44.366076 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 336.330863 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -1841.233954 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 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 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.61 K Uncertainty = 107.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2196.4434275571593 107.53477461795852 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2196.4434275571593 107.53477461795852 possibilities: current fit 0 2196.4434275571593 107.53477461795852 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 -6.963488 0.129640 1008.667080 17.277954 -2521.626297 -0.00000001 down 1.910e-08 P1 (1) 1500/1 -6.885938 0.194305 1511.797045 17.426349 6443.324850 -0.00000097 down 6.570e-08 P1 (1) 2000/1 -6.780691 0.256798 1998.028425 17.831110 5651.349210 -0.00000905 down 7.050e-08 P1 (1) 2000/2 -6.765837 0.259535 2019.323785 18.132579 -7363.936490 -0.00002000 down 1.610e-07 P1 (1) 2000/3 -6.791210 0.261980 2038.348450 17.706879 10462.715460 -0.00000476 down 6.410e-07 P1 (1) 2000/4 -6.774809 0.255110 1984.892480 17.830712 6192.096212 -0.00000650 down 1.160e-07 P1 (1) 2400/1 -6.505418 0.313960 2442.779865 19.111280 -4226.389118 0.00000322 up 1.120e-04 P1 (1) 2400/2 -6.504812 0.304529 2369.404120 19.104633 -4870.808180 0.00000252 up 9.360e-05 P1 (1) 2400/3 -6.498431 0.307178 2390.014480 19.132365 -5302.495033 0.00000416 up 9.900e-05 P1 (1) 2400/4 -6.492806 0.307387 2391.638035 19.134661 -3062.036302 0.00000359 up 7.340e-05 P1 (1) 2800/1 -6.423148 0.360202 2802.565915 19.570615 -2523.290519 0.00000548 up 1.130e-04 P1 (1) 500/1 -7.071683 0.064406 501.110285 16.882183 -1332.035714 0.00000015 up 1.060e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 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 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.62 K Uncertainty = 107.99 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/Dir_lammps/cost_table.out Collected 32 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 32 Total wall time = 8:31:37 Total seconds = 30697 Total GPU hours = 8.53 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2197.61857361635 STD_LMP = 107.98865508439395 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.78004247 PBE_energy_eV_per_atom = -6.77023649 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.50906520 PBE_energy_eV_per_atom = -6.53740260 DH_LMP_raw_PBE = 0.27097727 eV/atom DH_LMP_PBE = 0.17884445 eV/atom DH_PBE = 0.14070107 eV/atom Cp_solid_PBE = 1.86327813e-04 eV/atom/K Cp_liquid_PBE = 2.74336293e-04 eV/atom/K Cp_avg_PBE = 2.30332053e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.23283389 eV/atom MT_PBE = 1728.91734852 K