======================================================================================================= 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/f4229878-041f-4150-a284-626c319f3efa/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 = 3598.344160 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 = 25292.845500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -3683.367461 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 = 28601.749000 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 2640.833929 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 = 23150.480600 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -1327.604449 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/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 = 7246.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7258.3316698624567 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -14387.965160 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -3744.398460 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6966.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6961.8781451789873 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -8309.907530 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 1567.033355 Converged! Now running full trajectory... Completed! ============================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 1977.5749712821653 STD_LMP = 39.134579933991716 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.81187443 PBE_energy_eV_per_atom = -6.79373197 N_solid_PBE = 5 SEM_lammps_solid_PBE = 2.77934327e-03 eV/atom SEM_PBE_solid = 3.99797711e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.66425095 PBE_energy_eV_per_atom = -6.65128585 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 5.42172670e-02 eV/atom SEM_PBE_liquid = 5.50963117e-02 eV/atom DH_LMP_raw_PBE = 0.14762348 eV/atom DH_LMP_PBE = 0.13289621 eV/atom DH_PBE = 0.12771885 eV/atom STD_DH_LMP_PBE = 5.42884591e-02 eV/atom STD_DH_PBE = 5.52411748e-02 eV/atom COV_DH_PBE_LMP = 2.99531319e-03 (eV/atom)^2 Cp_solid_PBE = 1.47272727e-04 eV/atom/K Cp_liquid_PBE = 1.47272727e-04 eV/atom/K Cp_avg_PBE = 1.47272727e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.14244612 eV/atom MT_PBE = 1900.53271867 K STD_PBE = 71.06137103 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 1977.5749712821653 STD_LMP = 39.134579933991716 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.81187443 R2SCAN_energy_eV_per_atom = -11.37437904 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 2.77934327e-03 eV/atom SEM_R2SCAN_solid = 3.79667592e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.66425095 R2SCAN_energy_eV_per_atom = -11.21746599 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 5.42172670e-02 eV/atom SEM_R2SCAN_liquid = 6.00035642e-02 eV/atom DH_LMP_raw_R2SCAN = 0.14762348 eV/atom DH_LMP_R2SCAN = 0.13289621 eV/atom DH_R2SCAN = 0.14218577 eV/atom STD_DH_LMP_R2SCAN = 5.42884591e-02 eV/atom STD_DH_R2SCAN = 6.01235600e-02 eV/atom COV_DH_R2SCAN_LMP = 3.26181684e-03 (eV/atom)^2 Cp_solid_R2SCAN = 1.47272727e-04 eV/atom/K Cp_liquid_R2SCAN = 1.47272727e-04 eV/atom/K Cp_avg_R2SCAN = 1.47272727e-04 eV/atom/K DeltaT_R2SCAN = 100.00 K DH_raw_R2SCAN = 0.15691305 eV/atom MT_R2SCAN = 2115.80920867 K STD_R2SCAN = 60.96408167 K === DFT corrections end === Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1919.14 K Uncertainty = 6695.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6701.2337558422259 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 1891.758413 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 4011.468103 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 3254.683464 Converged! Now running full trajectory... Completed! ============================== 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 = -38.154214 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 = -781.263284 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 = -6695.513720 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 6812.188730 Step reduced to 0.0025 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = -1810.975440 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1996.33 K Uncertainty = 5752.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1996.3313258439998 5770.7339512151639 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 3881.474064 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 1 | 3 | 4 2200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1993.63 K Uncertainty = 4962.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1993.6251389817699 4955.4759303806804 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 1 3 4 2200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 11009.747320 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -12091.062650 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = 317.121927 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -2029.127981 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -2869.797370 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1977.77 K Uncertainty = 38.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1977.7527374641513 39.112052436746289 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 1 3 4 2200 0 4 4 current fit 1 1977.7527374641513 39.112052436746289 possibilities: current fit 0 1977.7527374641513 39.112052436746289 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 -6.976788 0.127245 990.031535 17.273491 -2950.212375 0.00000116 up 6.340e-08 P1 (1) 1500/1 -6.877507 0.189530 1474.646720 17.410486 9677.242835 -0.00000107 down 1.350e-07 P1 (1) 1750/1 -6.841333 0.223403 1738.195450 17.537591 10717.684850 -0.00000308 down 1.270e-07 P1 (1) 1875/1 -6.813453 0.240915 1874.450750 17.672486 9261.829240 -0.00000359 down 2.480e-07 P1 (1) 1875/2 -6.811734 0.241310 1877.525630 17.680947 8889.136240 -0.00000214 down 1.930e-07 P1 (1) 1875/3 -6.798363 0.240059 1867.791785 17.744330 7099.454860 -0.00000244 down 4.760e-08 P1 (1) 1875/4 -6.809066 0.243226 1892.429160 17.747364 6166.081411 -0.00000758 down 1.080e-07 P1 (1) 2000/1 -6.602727 0.256918 1998.959475 18.539875 1221.509402 0.00000562 up 7.210e-05 P1 (1) 2000/2 -6.782742 0.258430 2010.722225 17.974002 -1492.394452 -0.00001717 down 1.100e-08 P1 (1) 2000/3 -6.759187 0.259089 2015.855290 18.071487 -1866.593770 -0.00001393 down 3.220e-06 P1 (1) 2000/4 -6.600416 0.260103 2023.745670 18.673996 -3439.650171 0.00000109 up 4.680e-05 P1 (1) 2200/1 -6.548230 0.277989 2162.902075 18.959201 -4894.055880 0.00000648 up 6.910e-05 P1 (1) 2200/2 -6.555907 0.281457 2189.891265 18.836632 -1155.333222 0.00000475 up 7.620e-05 P1 (1) 2200/3 -6.552169 0.282757 2200.000435 18.896297 -3078.974167 0.00000227 up 8.680e-05 P1 (1) 2200/4 -6.549028 0.282681 2199.414825 18.893282 -2488.930271 0.00000216 p 7.660e-05 P1 (1) 500/1 -7.059281 0.064193 499.454820 16.944084 -1093.947291 -0.00000014 down 2.300e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1977.57 K Uncertainty = 39.13 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/cost_table.out Collected 41 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 41 Total wall time = 1:32:17 Total seconds = 5537 Total GPU hours = 1.54 ====================================