======================================================================================================= 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 0.0000000000000000 -11.986488520000000 8.0405948800000004 8.0405948800000004 0.0000000000000000 8.0405948800000004 -8.0405948800000004 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.986 11.371 11.371 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 2 total: 6 Inverse Matrix is: 0.0000000000000000 6.2184453695545476E-002 6.2184453695545476E-002 0.0000000000000000 6.2184453695545476E-002 -6.2184453695545476E-002 -8.3427268822846207E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 64 32 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/64cbea0e-1e81-4e49-91ae-f5cbcb35ba35/Cu4Sb2/Dir_lammps ['Cu', 'Sb'] elements: ['Cu', 'Sb'] counts: [64, 32] 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 = 35337.7925 Pressure trial 2: scale=1.01 Pressure = 12356.80164 Pressure trial 3: scale=1.02 Pressure = -7959.267594 Pressure trial 4: scale=1.0150000000000001 Pressure = 1948.37074 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 = 28833.9082 Pressure trial 2: scale=1.0250000000000001 Pressure = 10381.51963 Pressure trial 3: scale=1.0350000000000001 Pressure = -4296.902194 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 3494.1387898546468 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=1.0150000000000001 Pressure = 11805.33476 Pressure trial 2: scale=1.0250000000000001 Pressure = -6627.0195 Pressure trial 3: scale=1.0200000000000002 Pressure = 1639.738654 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 3482.8927070829691 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=1.0200000000000002 Pressure = 9837.33024 Pressure trial 2: scale=1.0300000000000002 Pressure = -7595.14478 Pressure trial 3: scale=1.0250000000000004 Pressure = 761.127954 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 3488.6379932938171 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=1.0200000000000002 Pressure = 1918.351946 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=1.0200000000000002 Pressure = 2633.23295 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=1.0200000000000002 Pressure = 4317.19812 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=1.0250000000000004 Pressure = 3650.09246 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=1.0250000000000004 Pressure = 2713.414783 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=1.0250000000000004 Pressure = 4881.1982 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': 5, 'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 811.84279820597601 34.224200384687016 500 1 0 1 750 4 0 4 875 0 4 4 1000 0 1 1 current fit 1 811.84279820597601 34.224200384687016 possibilities: current fit 0 811.84279820597601 34.224200384687016 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 -3.825936 0.128846 1002.015764 18.699356 689.122671 0.00000115 up 2.87657837e-05 P1 (1) liquid liquid liquid 1.87647218e-05 3.83763892e-05 Both original halves agree 11100 RESOLVED 500/1 -3.988395 0.064040 498.029333 17.459069 1612.539235 -0.00000131 down 1.24153505e-06 P1 (1) solid solid solid 0.00000000e+00 2.73287250e-06 Both original halves agree 11100 RESOLVED 750/1 -3.940903 0.096705 752.059869 17.775141 1799.347668 -0.00000098 down 0.00000000e+00 P1 (1) solid solid solid 8.46555160e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 750/2 -3.937441 0.096291 748.836725 17.852956 2440.715198 -0.00000091 down 0.00000000e+00 P1 (1) solid solid solid 1.70543140e-08 0.00000000e+00 Both original halves agree 11200 RESOLVED 750/3 -3.915067 0.096328 749.131314 17.941308 1364.799442 0.00000238 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 750/4 -3.928203 0.095583 743.330871 17.971317 335.390694 -0.00000066 down 5.62561696e-07 P1 (1) solid solid solid 0.00000000e+00 1.11227938e-06 Both original halves agree 11400 RESOLVED 875/1 -3.850645 0.112501 874.901531 18.591278 -2560.457772 0.00000590 up 2.50305611e-05 P1 (1) liquid liquid liquid 2.21811559e-05 2.78799663e-05 Both original halves agree 11100 RESOLVED 875/2 -3.862279 0.113167 880.083039 18.413546 502.026460 0.00000174 up 1.52585619e-05 P1 (1) liquid liquid liquid 1.44742070e-05 1.60429169e-05 Both original halves agree 21200 RESOLVED 875/3 -3.857196 0.112425 874.310565 18.446591 2330.042811 0.00000042 up 1.77352185e-05 P1 (1) liquid liquid liquid 1.64663017e-05 1.59429361e-05 Both original halves agree 31300 RESOLVED 875/4 -3.856015 0.113333 881.374041 18.648642 -1553.966329 0.00000107 up 1.83217913e-05 P1 (1) liquid liquid liquid 1.56395793e-05 2.10040033e-05 Both original halves agree 21400 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 5, 'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/64cbea0e-1e81-4e49-91ae-f5cbcb35ba35/Cu4Sb2/Dir_lammps/cost_table.out Collected 29 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 10 Total log files (incl. subruns) = 29 Total wall time = 1:41:56 Total seconds = 6116 Total GPU hours = 1.70 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = Unknown N rows with PBE energy = 0 MT_LMP = 811.842798205976 STD_LMP = 34.224200384687016 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 = 811.842798205976 STD_LMP = 34.224200384687016 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 ===