======================================================================================================= 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 = 9 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -8.5678649999999994 -8.2444300000000030 4.6637540000000000 9.9999999969568876E-007 4.9466579999999976 6.9956309999999995 -1.9999999993913775E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 8.568 9.472 8.568 95.768 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -2.3594756494548483E-008 -8.6638580749149943E-002 5.7759053832766638E-002 -1.6684011917125174E-008 6.1262726489065583E-002 0.10210454414844272 -0.11671519100732797 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 42 total: 42 POSCAR_STRCT atoms = 42 Too few atoms: 42 < 50. Increasing radius from 9 to 10 ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/1e1cb78e-989e-4d41-82e1-36658f86370b/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [42] solid atom IDs: 1:42 liquid atom IDs: 43:84 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 = 10040.6588 Pressure trial 2: scale=1.01 Pressure = -7768.20595 Pressure trial 3: scale=1.0050000000000001 Pressure = 686.315452 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=1.0050000000000001 Pressure = 42446.2082 Pressure trial 2: scale=1.0150000000000001 Pressure = 27244.029 Pressure trial 3: scale=1.0250000000000001 Pressure = 20386.1122 Pressure trial 4: scale=1.0350000000000001 Pressure = -2374.491961 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 Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 2 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 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: 511.99808600000000 3504.8972230180170 500 1 0 1 1000 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=1.0050000000000001 Pressure = 35603.546 Pressure trial 2: scale=1.0150000000000001 Pressure = 17836.3012 Pressure trial 3: scale=1.0250000000000001 Pressure = 3993.06634 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 3 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 762.45089599999994 3485.0221546259650 500 1 0 1 750 1 0 1 1000 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 = 2137.03245 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 Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 3} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 884.63501600000006 2788.3085105176247 500 1 0 1 750 1 0 1 875 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 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=1.0250000000000001 Pressure = 7586.313754 Pressure trial 2: scale=1.0350000000000001 Pressure = -11935.50947 Pressure trial 3: scale=1.0300000000000002 Pressure = -3412.22673 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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 = -1500.31644 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 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 = -3241.32221 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 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 = 2039.868865 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 = 5745.53479 Pressure trial 2: scale=1.0450000000000002 Pressure = -4658.437701 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=1.0450000000000002 Pressure = -10446.06996 Pressure trial 2: scale=1.0400000000000003 Pressure = -5565.660001 Pressure trial 3: scale=1.0350000000000004 Pressure = -5784.936198 Pressure trial 4: scale=1.0300000000000005 Pressure = 8722.4817 Pressure trial 5: scale=1.0325000000000004 Pressure = 3937.39071 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 Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 6, 'solid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 871.74423699999988 2785.8734726713078 500 1 0 1 750 1 0 1 875 2 2 4 1000 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 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 = 2546.16824 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 = 1850.981892 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 = 1258.588879 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 750, 750, 4 Adaptive temp step = 100 750 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': 6, 'solid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 878.39101307118926 49.329162505592656 500 1 0 1 750 4 0 4 875 2 2 4 1000 0 4 4 current fit 1 878.39101307118926 49.329162505592656 possibilities: current fit 0 878.39101307118926 49.329162505592656 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 maise_half maise_quarter maise_eighth 1000/1 -3.461152 0.125578 983.216602 19.753006 -7093.772410 0.00000467 up 7.30751570e-05 P1 (1) liquid liquid liquid 7.85221179e-05 6.76281962e-05 Both original halves agree 11100 RESOLVED 0.552839 0.569995 0.591739 1000/2 -3.471626 0.128587 1006.777231 19.591188 -6219.068972 0.00000375 up 7.87782038e-05 P1 (1) liquid liquid liquid 8.87416834e-05 6.88147241e-05 Both original halves agree 11200 RESOLVED 0.528048 0.592335 0.600159 1000/3 -3.472511 0.127191 995.846856 19.447629 -803.867028 0.00000141 up 7.89214625e-05 P1 (1) liquid liquid liquid 9.06423286e-05 6.72005965e-05 Both original halves agree 11300 RESOLVED 0.507392 0.531453 0.599853 1000/4 -3.461375 0.125423 982.006149 19.714761 -6027.374940 0.00000403 up 5.86801192e-05 P1 (1) liquid liquid liquid 7.66560374e-05 4.07042011e-05 Both original halves agree 11400 RESOLVED 0.502202 0.577860 0.583157 500/1 -3.667786 0.064156 502.313431 17.059010 -663.538669 0.00000009 up 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999992 0.999972 0.999870 750/1 -3.633712 0.095167 745.114664 17.209533 6658.668842 -0.00000072 down 5.23966104e-08 Fm-3m (225) solid solid solid 5.07377573e-08 5.40554635e-08 Both original halves agree 11100 RESOLVED 0.999949 0.999811 0.998715 750/2 -3.589773 0.095528 747.937391 17.705003 1657.096657 0.00000024 up 0.00000000e+00 P-1 (2) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 0.821220 0.832039 0.845834 750/3 -3.634339 0.094041 736.294703 17.134464 9483.981950 -0.00000233 down 3.84831090e-08 Fm-3m (225) solid solid solid 9.74017873e-08 0.00000000e+00 Both original halves agree 11300 RESOLVED 0.999953 0.999838 0.999364 750/4 -3.633718 0.096886 758.571765 17.339090 1267.552810 -0.00000030 down 2.87139402e-08 Fm-3m (225) solid solid solid 0.00000000e+00 1.05301447e-07 Both original halves agree 11400 RESOLVED 0.999971 0.999858 0.998995 875/1 -3.614129 0.111816 875.470703 17.302990 10034.752380 -0.00000676 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999799 0.999591 0.998337 875/2 -3.613880 0.110990 869.004696 17.363641 7917.481572 -0.00000161 down 8.68883074e-09 Fm-3m (225) solid solid solid 6.01422438e-08 0.00000000e+00 Both original halves agree 11200 RESOLVED 0.999888 0.999639 0.998412 875/3 -3.489415 0.110771 867.289499 19.327159 -6718.083945 0.00000523 up 7.18468696e-05 P1 (1) liquid liquid liquid 8.42321803e-05 5.94615588e-05 Both original halves agree 11300 RESOLVED 0.565637 0.569272 0.574799 875/4 -3.488562 0.110720 866.883813 19.254509 -2924.085311 0.00000350 up 5.33313998e-05 P1 (1) liquid liquid liquid 5.19566241e-05 5.47061755e-05 Both original halves agree 11400 RESOLVED 0.527435 0.577651 0.567156 ====================================================================================================================================================== Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'liquid': 6, 'solid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 12 MT_LMP = 878.3910130711893 STD_LMP = 49.329162505592656 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.61751337 PBE_energy_eV_per_atom = -3.65383038 N_solid_PBE = 6 SEM_lammps_solid_PBE = 7.44526210e-03 eV/atom SEM_PBE_solid = 6.30603066e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.47625129 PBE_energy_eV_per_atom = -3.50626052 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 7.11273573e-03 eV/atom SEM_PBE_liquid = 7.20060367e-03 eV/atom DH_LMP_raw_PBE = 0.14126208 eV/atom DH_LMP_PBE = 0.14126208 eV/atom DH_PBE = 0.14756987 eV/atom STD_DH_LMP_PBE = 1.02967440e-02 eV/atom STD_DH_PBE = 9.57155765e-03 eV/atom COV_DH_PBE_LMP = 9.64835074e-05 (eV/atom)^2 Cp_solid_PBE = 2.30519048e-05 eV/atom/K Cp_liquid_PBE = 1.88311667e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.14756987 eV/atom MT_PBE = 917.61384995 K STD_PBE = 53.63990810 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 878.3910130711893 STD_LMP = 49.329162505592656 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.61751337 R2SCAN_energy_eV_per_atom = -6.61395856 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 7.44526210e-03 eV/atom SEM_R2SCAN_solid = 8.09763395e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.47625129 R2SCAN_energy_eV_per_atom = -6.43588714 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 7.11273573e-03 eV/atom SEM_R2SCAN_liquid = 7.73585043e-03 eV/atom DH_LMP_raw_R2SCAN = 0.14126208 eV/atom DH_LMP_R2SCAN = 0.14126208 eV/atom DH_R2SCAN = 0.17807143 eV/atom STD_DH_LMP_R2SCAN = 1.02967440e-02 eV/atom STD_DH_R2SCAN = 1.11988864e-02 eV/atom COV_DH_R2SCAN_LMP = 1.13517119e-04 (eV/atom)^2 Cp_solid_R2SCAN = 2.30519048e-05 eV/atom/K Cp_liquid_R2SCAN = 1.88311667e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 166.67 K DH_raw_R2SCAN = 0.17807143 eV/atom MT_R2SCAN = 1107.27760051 K STD_R2SCAN = 64.53176507 K === DFT corrections end ===