======================================================================================================= 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/f5f35911-aa01-4956-be15-d18c75b3a175/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 = 4517.582259 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=1.0 Pressure = 50485.3415 Pressure trial 2: scale=1.01 Pressure = 28008.1546 Pressure trial 3: scale=1.02 Pressure = 9302.03924 Pressure trial 4: scale=1.03 Pressure = -4449.980712 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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=1.03 Pressure = 21224.98059 Pressure trial 2: scale=1.04 Pressure = 2432.691016 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 Initial scan stopped at 1500 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 3 trajectories Wrote phase_pred.csv: {'solid': 2, 'liquid': 1} 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: 1017.1957800000000 5211.3321446426862 500 1 0 1 1000 1 0 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/1, step_param=1000 Pressure trial 1: scale=1.03 Pressure = 8754.69104 Pressure trial 2: scale=1.04 Pressure = -9071.25512 Pressure trial 3: scale=1.0350000000000001 Pressure = -1370.202774 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1250 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 2, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1017.1957800000000 5218.8303226683192 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/1, step_param=1000 Pressure trial 1: scale=1.03 Pressure = -2176.189118 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1125 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 2, 'liquid': 3} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1017.1957800000000 5231.7867371361035 500 1 0 1 1000 1 0 1 1125 0 1 1 1250 0 1 1 1500 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 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=1.03 Pressure = -3715.499884 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/3, step_param=1200 Pressure trial 1: scale=1.03 Pressure = -5682.49094 Pressure trial 2: scale=1.0250000000000001 Pressure = -2711.875832 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/4, step_param=1300 Pressure trial 1: scale=1.0250000000000001 Pressure = 463.23022 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1125, 1125, 4 Adaptive temp step = 100 1125 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/2, step_param=1100 Pressure trial 1: scale=1.03 Pressure = 4948.072 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1125 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/3, step_param=1200 Pressure trial 1: scale=1.03 Pressure = -859.695588 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1125 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/4, step_param=1300 Pressure trial 1: scale=1.03 Pressure = -1340.452061 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1125 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1061.9128516689825 33.805279048552954 500 1 0 1 1000 4 0 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 current fit 1 1061.9128516689825 33.805279048552954 possibilities: current fit 0 1061.9128516689825 33.805279048552954 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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check 1000/1 -3.939647 0.130096 1011.737344 17.493630 -3756.571335 -0.00000994 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1000/2 -3.959159 0.130345 1013.675498 17.277036 -2365.685256 -0.00001447 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 1000/3 -3.973637 0.130556 1015.313365 16.863638 12127.744450 -0.00000819 down 3.80888031e-08 P1 (1) solid solid solid 7.90168229e-09 6.82759240e-08 Both original halves agree 11300 RESOLVED 1000/4 -3.969663 0.127582 992.185842 16.900547 11434.681510 -0.00000719 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 1125/1 -3.800495 0.144034 1120.130245 19.150663 -5833.570670 0.00000607 up 6.03423308e-05 P1 (1) liquid liquid liquid 6.11778708e-05 5.95067908e-05 Both original halves agree 11100 RESOLVED 1125/2 -3.800948 0.145376 1130.567810 19.188712 -6346.885610 0.00000469 up 6.81285575e-05 P1 (1) liquid liquid liquid 6.58847356e-05 7.03723794e-05 Both original halves agree 11200 RESOLVED 1125/3 -3.812236 0.142246 1106.226515 18.770788 2272.325828 0.00000052 up 7.22450115e-05 P1 (1) liquid liquid liquid 7.50359960e-05 6.94540269e-05 Both original halves agree 21300 RESOLVED 1125/4 -3.816223 0.145096 1128.391780 18.693130 4699.010692 0.00000780 up 5.82128913e-05 P1 (1) liquid liquid liquid 6.84263751e-05 4.79994075e-05 Both original halves agree 11400 RESOLVED 1250/1 -3.777591 0.162497 1263.709740 19.510603 -6325.206844 0.00000536 up 1.03611619e-04 P1 (1) liquid liquid liquid 1.02367463e-04 1.04855775e-04 Both original halves agree 11100 RESOLVED 1500/1 -3.725462 0.190198 1479.136485 20.108836 -6357.772395 0.00000692 up 1.40334342e-04 P1 (1) liquid liquid liquid 1.24025779e-04 1.56642904e-04 Both original halves agree 11100 RESOLVED 500/1 -4.044677 0.065031 505.738061 16.590544 -2994.978115 0.00000020 up 3.20065744e-08 P1 (1) solid solid solid 5.19986132e-08 1.20145356e-08 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/f5f35911-aa01-4956-be15-d18c75b3a175/Al/Dir_lammps/cost_table.out Collected 29 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 11 Total log files (incl. subruns) = 29 Total wall time = 3:23:09 Total seconds = 12189 Total GPU hours = 3.39 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 1061.9128516689825 STD_LMP = 33.805279048552954 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.95923822 PBE_energy_eV_per_atom = -3.60528841 N_solid_PBE = 4 SEM_lammps_solid_PBE = 5.21884180e-03 eV/atom SEM_PBE_solid = 2.82226678e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.80564141 PBE_energy_eV_per_atom = -3.47451882 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 6.81003599e-03 eV/atom SEM_PBE_liquid = 6.33531369e-03 eV/atom DH_LMP_raw_PBE = 0.15359681 eV/atom DH_LMP_PBE = 0.15359681 eV/atom DH_PBE = 0.13076959 eV/atom STD_DH_LMP_PBE = 8.57979603e-03 eV/atom STD_DH_PBE = 6.93551651e-03 eV/atom COV_DH_PBE_LMP = 5.69029297e-05 (eV/atom)^2 DH_raw_PBE = 0.13076959 eV/atom MT_PBE = 904.09368231 K STD_PBE = 32.35242181 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 1061.9128516689825 STD_LMP = 33.805279048552954 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.95923822 R2SCAN_energy_eV_per_atom = -6.57143500 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 5.21884180e-03 eV/atom SEM_R2SCAN_solid = 5.56089080e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.80564141 R2SCAN_energy_eV_per_atom = -6.41206473 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 6.81003599e-03 eV/atom SEM_R2SCAN_liquid = 7.16811577e-03 eV/atom DH_LMP_raw_R2SCAN = 0.15359681 eV/atom DH_LMP_R2SCAN = 0.15359681 eV/atom DH_R2SCAN = 0.15937027 eV/atom STD_DH_LMP_R2SCAN = 8.57979603e-03 eV/atom STD_DH_R2SCAN = 9.07223183e-03 eV/atom COV_DH_R2SCAN_LMP = 7.76754028e-05 (eV/atom)^2 DH_raw_R2SCAN = 0.15937027 eV/atom MT_R2SCAN = 1101.82846024 K STD_R2SCAN = 35.32451915 K === DFT corrections end ===