======================================================================================================= 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 7.4547720000000002 -8.5234769999999997 0.0000000000000000 7.4547720000000002 8.5234769999999997 12.912042000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.324 11.324 12.912 90.000 90.000 97.653 In UNIT-cell, number of atoms: 4 2 total: 6 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 7.7447083892694890E-002 6.7071132423634147E-002 6.7071132423634147E-002 -0.0000000000000000 -5.8661506331277716E-002 5.8661506331277716E-002 0.0000000000000000 In SUPER-cell, number of atoms: 48 24 total: 72 POSCAR_STRCT atoms = 72 Accepted radius = 11 with 72 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/4acc077f-f417-4abc-9af8-47f9099c285f/Cu4Te2/Dir_lammps ['Cu', 'Te'] elements: ['Cu', 'Te'] counts: [48, 24] solid atom IDs: 1:72 liquid atom IDs: 73:144 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 = -7127.769987 Pressure trial 2: scale=0.995 Pressure = -5156.450209 Pressure trial 3: scale=0.99 Pressure = -1063.558813 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=0.99 Pressure = 715.061606 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 3495.0091946409966 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=0.99 Pressure = -82.061761 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 3492.0864383612034 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=0.99 Pressure = 5379.998927 Pressure trial 2: scale=1.0 Pressure = -1232.944537 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 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': 2, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 762.45089599999994 3500.6361851514421 500 1 0 1 750 1 0 1 875 0 1 1 1000 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 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=0.99 Pressure = 283.425926 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=0.99 Pressure = -601.059377 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=0.99 Pressure = -1390.739995 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; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 875/2, step_param=1100 Pressure trial 1: scale=1.0 Pressure = 263.99389 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=1.0 Pressure = -1891.68582 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=1.0 Pressure = -2864.006549 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 Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 4, 'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 868.21712400000001 2720.3964525535521 500 1 0 1 750 4 0 4 875 1 3 4 1000 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 1000.0000000000000 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=0.99 Pressure = 3824.965637 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=0.99 Pressure = 1245.768053 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=0.99 Pressure = -511.492566 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 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': 7, 'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 849.33764688876579 36.949219227374350 500 1 0 1 750 4 0 4 875 1 3 4 1000 0 4 4 current fit 1 849.33764688876579 36.949219227374350 possibilities: current fit 0 849.33764688876579 36.949219227374350 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 -3.586674 0.128191 998.663939 22.872607 -504.642265 -0.00000187 down 1.78395462e-05 P1 (1) liquid liquid liquid 1.40662809e-05 2.16128115e-05 Both original halves agree 11100 RESOLVED 1000/2 -3.567931 0.128261 999.205907 22.357016 700.903494 -0.00000110 down 1.50983442e-05 P1 (1) liquid liquid liquid 2.09978627e-05 9.19882570e-06 Both original halves agree 11200 RESOLVED 1000/3 -3.583471 0.127501 993.290339 22.992722 807.449533 -0.00000076 down 9.94473349e-06 P1 (1) liquid liquid liquid 1.19386724e-05 7.95079458e-06 Both original halves agree 11300 RESOLVED 1000/4 -3.568405 0.129154 1006.167447 22.875881 -444.837670 -0.00000004 down 9.15384631e-06 P1 (1) liquid liquid liquid 1.11079869e-05 7.19970568e-06 Both original halves agree 11400 RESOLVED 500/1 -3.729019 0.064592 503.202621 21.471118 2557.209055 -0.00000257 down 7.43335035e-07 P1 (1) solid solid solid 0.00000000e+00 1.58043428e-06 Both original halves agree 21100 RESOLVED 750/1 -3.662304 0.094426 735.616467 22.135374 -1.058031 0.00000067 up 1.08012235e-06 P1 (1) solid solid solid 0.00000000e+00 2.63513545e-06 Both original halves agree 11100 RESOLVED 750/2 -3.680600 0.095136 741.154583 22.318365 458.965797 -0.00000168 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 7.83522710e-08 Both original halves agree 21200 RESOLVED 750/3 -3.690347 0.097968 763.210828 22.274564 -741.721355 -0.00000189 down 9.71788435e-07 P1 (1) solid solid solid 1.42356007e-06 5.20016798e-07 Both original halves agree 31300 RESOLVED 750/4 -3.708404 0.095096 740.838929 22.322748 -281.087704 -0.00000200 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 31400 RESOLVED 875/1 -3.594272 0.112288 874.771020 23.293592 -1922.573914 0.00000217 up 1.53261884e-05 P1 (1) liquid liquid liquid 1.30526638e-05 1.75997130e-05 Both original halves agree 11100 RESOLVED 875/2 -3.614282 0.111641 869.731169 23.315490 1315.521048 -0.00000157 down 1.11664045e-05 P1 (1) liquid liquid liquid 1.20444568e-05 1.02883522e-05 Both original halves agree 11200 RESOLVED 875/3 -3.675110 0.112852 879.165717 22.594871 -201.041579 -0.00000158 down 2.44896113e-06 P1 (1) solid solid solid 2.84495789e-06 2.05296437e-06 Both original halves agree 51300 RESOLVED 875/4 -3.617835 0.113225 882.075444 23.454588 317.682451 -0.00000175 down 8.72834162e-06 P1 (1) liquid liquid liquid 7.88247001e-06 9.57421323e-06 Both original halves agree 11400 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'liquid': 7, 'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/4acc077f-f417-4abc-9af8-47f9099c285f/Cu4Te2/Dir_lammps/cost_table.out Collected 29 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 29 Total wall time = 2:24:07 Total seconds = 8647 Total GPU hours = 2.40 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = Unknown N rows with PBE energy = 0 MT_LMP = 849.3376468887658 STD_LMP = 36.94921922737435 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 = 849.3376468887658 STD_LMP = 36.94921922737435 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 ===