======================================================================================================= 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: 0.0000000000000000 8.4247742999999993 -8.4247742999999993 0.0000000000000000 8.4247742999999993 8.4247742999999993 12.637161449999999 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.914 11.914 12.637 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 3 total: 5 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 7.9131694562626656E-002 5.9348770921969989E-002 5.9348770921969989E-002 -0.0000000000000000 -5.9348770921969989E-002 5.9348770921969989E-002 0.0000000000000000 In SUPER-cell, number of atoms: 24 24 72 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps ['Ba', 'Zr', 'O'] elements: ['Ba', 'Zr', 'O'] counts: [24, 24, 72] 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 = 9054.008540 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -27526.739200 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -10171.120500 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 9054.003540 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -682.167316 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 = 17025.196000 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -20160.019300 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -2349.152080 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 = 10011.633730 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -21707.734900 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -6013.326842 New scale = 1.0075000000000005 ============================== Iteration 4 Current scale = 1.0075000000000005 Pressure = 10066.194250 Step reduced to 0.0025 New scale = 1.0100000000000005 ============================== Iteration 5 Current scale = 1.0100000000000005 Pressure = 1327.360898 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000005 ============================== Iteration 1 Current scale = 1.0100000000000005 Pressure = 26323.409600 New scale = 1.0200000000000005 ============================== Iteration 2 Current scale = 1.0200000000000005 Pressure = -5686.192110 Step reduced to 0.005 New scale = 1.0150000000000006 ============================== Iteration 3 Current scale = 1.0150000000000006 Pressure = 7464.692990 Step reduced to 0.0025 New scale = 1.0175000000000005 ============================== Iteration 4 Current scale = 1.0175000000000005 Pressure = 4115.145119 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/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 = 6608.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6614.2013593609945 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: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 27781.380980 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 19025.028120 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -6736.397530 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = 6125.705420 Step reduced to 0.0025 New scale = 1.0350000000000006 ============================== Iteration 5 Current scale = 1.0350000000000006 Pressure = 1587.412090 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9742.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9718.8494525131155 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 41671.757360 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = 28623.695800 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = 14732.892680 New scale = 1.0650000000000006 ============================== Iteration 4 Current scale = 1.0650000000000006 Pressure = 5488.124950 New scale = 1.0750000000000006 ============================== Iteration 5 Current scale = 1.0750000000000006 Pressure = -1915.679783 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/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 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14244.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14274.847371422704 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 9171.186050 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -3131.211148 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13815.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13797.275070036090 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 4749.251360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 3246.789430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -1574.825010 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = 1290.055220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = 725.600010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = 11024.477510 New scale = 1.0850000000000006 ============================== Iteration 2 Current scale = 1.0850000000000006 Pressure = 905.984380 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/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 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3399.26 K Uncertainty = 108.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3398.6861129960348 107.59549324522609 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 0 4 4 current fit 1 3398.6861129960348 107.59549324522609 possibilities: current fit 0 3398.6861129960348 107.59549324522609 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 -8.163003 0.128168 995.698440 15.891070 -1058.456334 0.00000033 up 2.640e-08 1500/1 -8.096310 0.193592 1503.958575 16.171778 -2280.521328 -0.00000026 down 1.340e-08 2000/1 -8.026351 0.258901 2011.329510 16.432021 -1100.557726 -0.00000077 down 5.730e-08 2800/1 -7.880927 0.364136 2828.866635 17.190474 -4639.082727 -0.00000501 down 3.040e-07 P1 (1) 3200/1 -7.781499 0.411963 3200.420570 17.885393 -7653.556085 -0.00000115 down 4.240e-07 P1 (1) 3200/2 -7.805495 0.414758 3222.130795 17.656837 -2728.234200 -0.00000376 down 3.620e-08 P1 (1) 3200/3 -7.792968 0.412259 3202.715275 17.756010 -5418.686617 -0.00000273 down 2.670e-08 P1 (1) 3200/4 -7.796323 0.415585 3228.557335 17.750279 -5615.957343 -0.00000100 down 2.300e-07 P1 (1) 3600/1 -7.491231 0.463808 3603.189205 21.654053 29643.815100 0.00000393 up 5.820e-05 P1 (1) 3600/2 -7.471183 0.460250 3575.550345 21.422368 27457.680600 0.00001205 up 8.810e-05 P1 (1) 3600/3 -7.474880 0.454278 3529.152065 21.814865 23851.964100 0.00000532 up 5.480e-05 P1 (1) 3600/4 -7.467357 0.452265 3513.510820 22.327358 20644.724660 0.00000451 up 6.890e-05 P1 (1) 500/1 -8.227695 0.064287 499.423313 15.655614 -589.909248 0.00000016 up 6.020e-09 Pm-3m (221) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/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 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3398.42 K Uncertainty = 107.64 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/b10d1ae7-1173-42e7-909f-de1d65567781/BaZrO3/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 49 Total wall time = 7:53:25 Total seconds = 28405 Total GPU hours = 7.89 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3398.4181553705753 STD_LMP = 107.63848911391086 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.80096531 PBE_energy_eV_per_atom = -7.86105450 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.46471573 PBE_energy_eV_per_atom = -7.52781724 DH_LMP_raw_PBE = 0.33624958 eV/atom DH_LMP_PBE = 0.27360185 eV/atom DH_PBE = 0.27058953 eV/atom Cp_solid_PBE = 1.56619328e-04 eV/atom/K Cp_liquid_PBE = 1.56619328e-04 eV/atom/K Cp_avg_PBE = 1.56619328e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.33323726 eV/atom MT_PBE = 3361.00202778 K