======================================================================================================= 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: 5.6215036200000004 5.6215036200000004 -8.1328438399999996 5.6215036200000004 5.6215036200000004 8.1328438399999996 8.4322554300000014 -8.4322554300000014 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.373 11.373 11.925 90.000 90.000 91.303 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 4.4472087345200355E-002 4.4472087345200355E-002 5.9296116460267140E-002 4.4472087345200355E-002 4.4472087345200355E-002 -5.9296116460267140E-002 -6.1479109870625527E-002 6.1479109870625527E-002 0.0000000000000000 In SUPER-cell, number of atoms: 48 48 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps ['Ti', 'Al'] elements: ['Ti', 'Al'] counts: [48, 48] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = 5533.585390 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -21008.203300 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -8039.598040 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 5533.578410 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -1348.740824 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 15684.479200 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -13341.916000 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 643.703130 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 41573.163500 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 15370.128940 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = -5695.172090 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = 4451.993627 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 32581.696300 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 9323.040926 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -10409.646620 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = 535.050485 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/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 = 7258.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7264.0566262722105 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: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -16195.268680 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = -4472.985320 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/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 = 6966.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6983.6919724666577 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: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -9999.241150 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = 6122.097184 Step reduced to 0.0025 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -7738.768780 Step reduced to 0.00125 New scale = 1.0337500000000006 ============================== Iteration 4 Current scale = 1.0337500000000006 Pressure = -930.249065 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/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 = 6703.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6697.2959245962829 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: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = 649.430048 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = -583.476359 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = 250.040746 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: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -4344.313962 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -2227.592250 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 1903.9006445232726 STD_LMP = 45.567167903715834 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.91350997 PBE_energy_eV_per_atom = -5.88233780 N_solid_PBE = 7 SEM_lammps_solid_PBE = 3.65272967e-03 eV/atom SEM_PBE_solid = 3.90645939e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.71597479 PBE_energy_eV_per_atom = -5.69455981 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 3.49122908e-02 eV/atom SEM_PBE_liquid = 3.44506811e-02 eV/atom DH_LMP_raw_PBE = 0.19753518 eV/atom DH_LMP_PBE = 0.15251991 eV/atom DH_PBE = 0.14276272 eV/atom STD_DH_LMP_PBE = 3.51028558e-02 eV/atom STD_DH_PBE = 3.46714559e-02 eV/atom COV_DH_PBE_LMP = 1.21569573e-03 (eV/atom)^2 Cp_solid_PBE = 1.75059375e-04 eV/atom/K Cp_liquid_PBE = 1.62766875e-03 eV/atom/K Cp_avg_PBE = 2.62589062e-04 eV/atom/K DeltaT_PBE = 171.43 K DH_raw_PBE = 0.18777798 eV/atom MT_PBE = 1782.10193267 K STD_PBE = 52.26990840 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 1903.9006445232726 STD_LMP = 45.567167903715834 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.91350997 R2SCAN_energy_eV_per_atom = -9.94518259 N_solid_R2SCAN = 7 SEM_lammps_solid_R2SCAN = 3.65272967e-03 eV/atom SEM_R2SCAN_solid = 3.61712204e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.71597479 R2SCAN_energy_eV_per_atom = -9.73404601 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 3.49122908e-02 eV/atom SEM_R2SCAN_liquid = 3.87441634e-02 eV/atom DH_LMP_raw_R2SCAN = 0.19753518 eV/atom DH_LMP_R2SCAN = 0.15251991 eV/atom DH_R2SCAN = 0.16612131 eV/atom STD_DH_LMP_R2SCAN = 3.51028558e-02 eV/atom STD_DH_R2SCAN = 3.89126428e-02 eV/atom COV_DH_R2SCAN_LMP = 1.36381071e-03 (eV/atom)^2 Cp_solid_R2SCAN = 1.75059375e-04 eV/atom/K Cp_liquid_R2SCAN = 1.62766875e-03 eV/atom/K Cp_avg_R2SCAN = 2.62589062e-04 eV/atom/K DeltaT_R2SCAN = 171.43 K DH_raw_R2SCAN = 0.21113658 eV/atom MT_R2SCAN = 2073.68639741 K STD_R2SCAN = 57.09257247 K === DFT corrections end === Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -675.261379 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/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 1750 | 1 | 0 | 1 1875 | 3 | 1 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1881.52 K Uncertainty = 505.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1881.5214709840002 506.41425192071836 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 3 1 4 2000 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 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 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -5401.977609 Step reduced to 0.005 New scale = 1.0275000000000007 ============================== Iteration 2 Current scale = 1.0275000000000007 Pressure = 4055.454950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = 11006.686410 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = -11805.726320 Step reduced to 0.005 New scale = 1.0325000000000009 ============================== Iteration 3 Current scale = 1.0325000000000009 Pressure = -4402.083188 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = -709.215622 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1903.69 K Uncertainty = 45.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1903.8275470769456 45.710892034627058 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 0 4 4 current fit 1 1903.8275470769456 45.710892034627058 possibilities: current fit 0 1903.8275470769456 45.710892034627058 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 -6.098924 0.128663 1000.588091 16.819618 411.704991 -0.00000024 down 2.230e-08 P1 (1) 1500/1 -5.981781 0.192817 1499.510920 17.078660 10244.587035 -0.00000240 down 9.120e-09 1750/1 -5.906908 0.227258 1767.352485 17.370304 9580.862490 -0.00000399 down 3.450e-08 P1 (1) 1750/2 -5.938407 0.225204 1751.376050 17.245076 11360.923975 -0.00000487 down 2.350e-07 P1 (1) 1750/3 -5.912497 0.226809 1763.859820 17.329658 11294.795015 -0.00000643 down 1.420e-07 P1 (1) 1750/4 -5.924262 0.227259 1767.354385 17.291853 11424.273515 -0.00000775 down 1.300e-08 P1 (1) 1875/1 -5.900785 0.243500 1893.659590 17.490716 6615.219571 -0.00001191 down 6.980e-08 P1 (1) 1875/2 -5.905004 0.241523 1878.288185 17.388676 11789.924935 -0.00000677 down 3.260e-07 P1 (1) 1875/3 -5.841408 0.249157 1937.653055 17.909410 -2138.193590 -0.00000949 down 6.370e-06 P1 (1) 1875/4 -5.903782 0.244586 1902.109380 17.676395 -4572.723700 -0.00001819 down 4.540e-07 P1 (1) 2000/1 -5.679833 0.254837 1981.830645 18.588375 2829.142915 0.00001022 up 5.370e-05 P1 (1) 2000/2 -5.687579 0.260011 2022.061640 18.569071 1716.510379 0.00000941 up 4.200e-05 P1 (1) 2000/3 -5.685375 0.256409 1994.055850 18.699825 -3244.603910 0.00000353 up 2.490e-05 P1 (1) 2000/4 -5.671369 0.256123 1991.830095 18.757178 -3312.550379 0.00000316 up 1.850e-05 P1 (1) 500/1 -6.167287 0.064532 501.852452 16.547886 28.674229 -0.00000021 down 3.960e-10 P2_1 (4) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1903.90 K Uncertainty = 45.57 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 49 Total wall time = 1:39:01 Total seconds = 5941 Total GPU hours = 1.65 ====================================