======================================================================================================= 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: 6.5955439999999985 4.6637540000000000 -8.5678669999999997 -6.5955440000000038 9.3275079999999999 0.0000000000000000 6.5955439999999985 4.6637540000000000 8.5678629999999991 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.775 11.424 11.775 90.000 93.372 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 5.0539160306292553E-002 -5.0539172103670808E-002 5.0539183901049056E-002 3.5736582109949004E-002 7.1473180903909875E-002 3.5736598793960926E-002 -5.8357595503663991E-002 0.0000000000000000 5.8357595503663991E-002 In SUPER-cell, number of atoms: 96 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/87796b42-3b6f-4542-840c-aa679d3124e6/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [96] 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 25261.456 Pressure trial 2: scale=1.01 Pressure = 6626.43793 Pressure trial 3: scale=1.02 Pressure = -10716.64516 Pressure trial 4: scale=1.0150000000000001 Pressure = -3019.467459 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=1.0150000000000001 Pressure = 32669.668 Pressure trial 2: scale=1.0250000000000001 Pressure = 12299.00244 Pressure trial 3: scale=1.0350000000000001 Pressure = 1200.03221 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.0350000000000001 Pressure = 21010.214343 Pressure trial 2: scale=1.0450000000000002 Pressure = 10452.46661 Pressure trial 3: scale=1.0550000000000002 Pressure = 3982.11101 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.0550000000000002 Pressure = 19356.25727 Pressure trial 2: scale=1.0650000000000002 Pressure = 12066.455308 Pressure trial 3: scale=1.0750000000000002 Pressure = 2399.29848 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'liquid': 3, 'solid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 507.78007199999996 8270.7019148906984 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 750/1, step_param=1000 Pressure trial 1: scale=1.0150000000000001 Pressure = 13462.45344 Pressure trial 2: scale=1.0250000000000001 Pressure = -1669.015021 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'liquid': 3, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 759.09489150000002 8257.9137250490294 500 1 0 1 750 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 875/1, step_param=1000 Pressure trial 1: scale=1.0250000000000001 Pressure = 7775.96675 Pressure trial 2: scale=1.0350000000000001 Pressure = -5637.99121 Pressure trial 3: scale=1.0300000000000002 Pressure = 740.729468 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 875/1 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'liquid': 3, 'solid': 2, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 872.71594900000002 3495.5771759253207 500 1 0 1 750 1 0 1 875 0.5 0.5 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 750, 750, 4 Adaptive temp step = 100 750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 750/2, step_param=1100 Pressure trial 1: scale=1.0250000000000001 Pressure = 1361.20624 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 750/3, step_param=1200 Pressure trial 1: scale=1.0250000000000001 Pressure = 24.004394 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 750/4, step_param=1300 Pressure trial 1: scale=1.0250000000000001 Pressure = -655.57334 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 875, 875, 4 Adaptive temp step = 100 875 K: 1/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 875/2, step_param=1100 Pressure trial 1: scale=1.0300000000000002 Pressure = 767.96369 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 875/2 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 3, 'solid': 5, 'unresolved': 2} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 874.88938658000006 2324.8782830119048 500 1 0 1 750 4 0 4 875 1 1 2 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 875, 875, 4 Adaptive temp step = 100 875 K: 2/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 875/3, step_param=1200 Pressure trial 1: scale=1.0300000000000002 Pressure = 1288.993951 Production: at most 8 blocks of 10000 steps, including the first === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/87796b42-3b6f-4542-840c-aa679d3124e6/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [96] 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 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 758.13262199999997 2788.3561203388795 500 1 0 1 750 4 0 4 1000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 875/1, step_param=1000 Pressure trial 1: scale=1.0250000000000001 Pressure = 8633.70789 Pressure trial 2: scale=1.0350000000000001 Pressure = -5852.74301 Pressure trial 3: scale=1.0300000000000002 Pressure = 1038.121479 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 875, 875, 1 Adaptive temp step = 100 875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 887.32835499999999 2708.6891759182063 500 1 0 1 750 4 0 4 875 1 0 1 1000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 875/2, step_param=1100 Pressure trial 1: scale=1.0300000000000002 Pressure = 1242.459717 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 875/3, step_param=1200 Pressure trial 1: scale=1.0300000000000002 Pressure = 1960.660356 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 875/4, step_param=1300 Pressure trial 1: scale=1.0300000000000002 Pressure = -4283.04197 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1000, 1000, 4 Adaptive temp step = 100 1000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/2, step_param=1100 Pressure trial 1: scale=1.0350000000000001 Pressure = -2951.190714 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/3, step_param=1200 Pressure trial 1: scale=1.0350000000000001 Pressure = 1195.101416 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/4, step_param=1300 Pressure trial 1: scale=1.0350000000000001 Pressure = 2202.418458 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 875, 875, 4 Adaptive temp step = 100 875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1000, 1000, 4 Adaptive temp step = 100 1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'liquid': 5, 'solid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 906.97139139311912 56.345751362264863 500 1 0 1 750 4 0 4 875 3 1 4 1000 0 4 4 current fit 1 906.97139139311912 56.345751362264863 possibilities: current fit 0 906.97139139311912 56.345751362264863 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 937.50000000000000 K next job: 8 MD duplicate(s) at 875.00000000000000 K 937, 937, 4 Adaptive temp step = 100 937 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 937/1, step_param=1000 Pressure trial 1: scale=1.0300000000000002 Pressure = 3106.959113 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 937 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 937/2, step_param=1100 Pressure trial 1: scale=1.0300000000000002 Pressure = 2597.178249 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 937 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 937/3, step_param=1200 Pressure trial 1: scale=1.0300000000000002 Pressure = 2359.449661 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 937 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 937/4, step_param=1300 Pressure trial 1: scale=1.0300000000000002 Pressure = 1706.296279 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 937 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 875, 875, 8 Adaptive temp step = 100 875 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts Starting NEW trajectory 875/5, step_param=1400 Pressure trial 1: scale=1.0300000000000002 Pressure = 283.083742 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts Starting NEW trajectory 875/6, step_param=1500 Pressure trial 1: scale=1.0300000000000002 Pressure = -2790.430216 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts Starting NEW trajectory 875/7, step_param=1600 Pressure trial 1: scale=1.0300000000000002 Pressure = 3641.93398 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts Starting NEW trajectory 875/8, step_param=1700 Pressure trial 1: scale=1.0300000000000002 Pressure = -2386.681683 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 8/8 usable completed; 8 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 21 trajectories Wrote phase_pred.csv: {'liquid': 11, 'solid': 10} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories ERROR: Invalid target: 937.50000000000000 4 NEEDS REVIEW: Usable trajectory targets were not met after the scheduler returned. Do not wait on capped trajectories or refit unchanged results. Stopped: UpdateJob failed (exit 1). === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 906.9713913931191 STD_LMP = 56.34575136226486 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 906.9713913931191 STD_LMP = 56.34575136226486 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end ===