======================================================================================================= 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 13.867852839999999 4.9926472100000003 9.9852944200000007 0.0000000000000000 -9.9852944200000007 4.9926472100000003 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.868 11.164 11.164 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: 0.0000000000000000 4.0058908949026265E-002 -8.0117817898052529E-002 -0.0000000000000000 8.0117817898052529E-002 4.0058908949026265E-002 7.2109216295952572E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 40 80 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/e1ef1e5f-2e11-48be-95f3-5b1244f76a6f/Si4O8/Dir_lammps ['Si', 'O'] elements: ['Si', 'O'] counts: [40, 80] solid atom IDs: 1:120 liquid atom IDs: 121:240 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=3000 Pressure trial 1: scale=1.0 Pressure = 16194.15567 Pressure trial 2: scale=1.01 Pressure = 6512.55296 Pressure trial 3: scale=1.02 Pressure = -2251.56019 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=3000 Pressure trial 1: scale=1.02 Pressure = 4667.48092 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=3000 Pressure trial 1: scale=1.02 Pressure = -7024.03166 Pressure trial 2: scale=1.0150000000000001 Pressure = 6955.43029 Pressure trial 3: scale=1.0175 Pressure = -2424.061531 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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=3000 Pressure trial 1: scale=1.0175 Pressure = 8264.33964 Pressure trial 2: scale=1.0275 Pressure = -6942.439147 Pressure trial 3: scale=1.0225000000000002 Pressure = -167.27127 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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: {'solid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6626.5634443387171 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/1, step_param=3000 Pressure trial 1: scale=1.0225000000000002 Pressure = 2182.32277 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 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': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2859.9890240000004 9742.0730484941687 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/1, step_param=3000 Pressure trial 1: scale=1.0225000000000002 Pressure = 10370.1549 Pressure trial 2: scale=1.0325000000000002 Pressure = 13945.429475 Pressure trial 3: scale=1.0425000000000002 Pressure = 4738.74716 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3687.3237335999997 12753.576878821379 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/1, step_param=3000 Pressure trial 1: scale=1.0425000000000002 Pressure = 6382.95854 Pressure trial 2: scale=1.0525000000000002 Pressure = -2015.3872 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, '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: 3690.3093469999999 17741.765060333913 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/1, step_param=3000 Pressure trial 1: scale=1.0525000000000002 Pressure = -1205.1434 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3712.0509952000002 17726.658123695033 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/2, step_param=3100 Pressure trial 1: scale=1.0425000000000002 Pressure = 2776.66546 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=3200 Pressure trial 1: scale=1.0425000000000002 Pressure = 919.30189 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/4, step_param=3300 Pressure trial 1: scale=1.0425000000000002 Pressure = -247.295712 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: 3600/4 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 8, 'unresolved': 1, 'liquid': 2} 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: 3656.6972440177997 16531.025902361587 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 3.5 0.5 4 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/1, step_param=3000 Pressure trial 1: scale=1.0425000000000002 Pressure = -3717.49569 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/2, step_param=3100 Pressure trial 1: scale=1.0525000000000002 Pressure = -406.428996 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/3, step_param=3200 Pressure trial 1: scale=1.0525000000000002 Pressure = 1565.55471 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/4, step_param=3300 Pressure trial 1: scale=1.0525000000000002 Pressure = 5047.96114 Pressure trial 2: scale=1.0625000000000002 Pressure = -943.39505 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3200, 3200, 1 Adaptive temp step = 100 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 15 trajectories Wrote phase_pred.csv: {'solid': 9, 'unresolved': 1, 'liquid': 5} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 3712.6276699617247 127.91925454421768 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 3.5 0.5 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/2, step_param=3100 Pressure trial 1: scale=1.0425000000000002 Pressure = -4341.55308 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/3, step_param=3200 Pressure trial 1: scale=1.0425000000000002 Pressure = -4387.58591 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/4, step_param=3300 Pressure trial 1: scale=1.0425000000000002 Pressure = 6899.633869 Pressure trial 2: scale=1.0525000000000002 Pressure = -6715.43387 Pressure trial 3: scale=1.0475000000000003 Pressure = -4773.83251 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3200, 3200, 4 Adaptive temp step = 100 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 18 trajectories Wrote phase_pred.csv: {'solid': 12, 'unresolved': 1, 'liquid': 5} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 3714.1429434949969 106.80952256858302 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 3.5 0.5 4 4000 0 4 4 4400 0 1 1 current fit 1 3714.1429434949969 106.80952256858302 possibilities: current fit 0 3714.1429434949969 106.80952256858302 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 -7.779554 0.130558 1014.268805 16.216830 -3904.939957 -0.00000026 down 3.26800048e-08 P1 (1) solid solid solid 0.00000000e+00 9.62428887e-08 Both original halves agree 13100 RESOLVED 1500/1 -7.591066 0.192442 1495.022355 15.283022 2071.456221 -0.00000350 down 1.96077728e-08 P1 (1) solid solid solid 2.02683579e-08 0.00000000e+00 Both original halves agree 13100 RESOLVED 2000/1 -7.569163 0.254013 1973.353190 15.734569 -1240.136990 -0.00000433 down 1.80342853e-07 P1 (1) solid solid solid 9.77776397e-08 2.62908065e-07 Both original halves agree 13100 RESOLVED 2800/1 -7.431379 0.358340 2783.834980 16.017678 -3892.499163 -0.00000657 down 3.22669551e-07 P1 (1) solid solid solid 0.00000000e+00 7.32776577e-07 Both original halves agree 13100 RESOLVED 3200/1 -7.358163 0.413451 3211.979330 16.348993 -1092.050613 -0.00000250 down 6.09706805e-07 P1 (1) solid solid solid 2.04482859e-07 9.90606605e-07 Both original halves agree 23100 RESOLVED 3200/2 -7.400407 0.418053 3247.732360 16.269038 -1687.480479 -0.00001738 down 0.00000000e+00 P1 (1) solid solid solid 6.17726524e-08 0.00000000e+00 Both original halves agree 13200 RESOLVED 3200/3 -7.378172 0.412652 3205.774635 16.181433 -7042.172485 -0.00000846 down 2.80841270e-07 P1 (1) solid solid solid 2.17012537e-07 1.69909051e-07 Both original halves agree 23300 RESOLVED 3200/4 -7.394745 0.409767 3183.362640 15.964517 5787.106433 -0.00000630 down 8.56726053e-07 P1 (1) solid solid solid 1.02888760e-07 1.56246021e-06 Both original halves agree 23400 RESOLVED 3600/1 -7.269475 0.462556 3593.459550 16.714586 -3057.077110 -0.00000561 down 2.83945302e-06 P1 (1) solid solid solid 2.89782235e-06 2.78108370e-06 Both original halves agree 23100 RESOLVED 3600/2 -7.283585 0.468536 3639.917970 16.390659 3325.880531 -0.00001760 down 2.22949014e-07 P1 (1) solid solid solid 7.25724241e-07 0.00000000e+00 Both original halves agree 13200 RESOLVED 3600/3 -7.292889 0.465273 3614.567750 16.575799 -5532.782965 -0.00000488 down 1.03470848e-06 P1 (1) solid solid solid 1.20004768e-06 8.69369285e-07 Both original halves agree 33300 RESOLVED 3600/4 -7.272140 0.459694 3571.224560 16.651690 5533.032640 -0.00000103 down 2.39927529e-06 P1 (1) unresolved unresolved solid 4.51599490e-06 2.82555685e-07 Motion lies between the solid and liquid cutoffs 83400 CONTINUE +10000 4000/1 -7.147196 0.508857 3953.160485 17.057451 2396.303936 -0.00001389 down 2.28651983e-05 P1 (1) liquid liquid liquid 1.36266803e-05 3.20058354e-05 Both original halves agree 13100 RESOLVED 4000/2 -7.091556 0.513319 3987.825240 16.938276 -5159.322726 -0.00000557 down 1.48232665e-05 P1 (1) liquid liquid liquid 1.13298910e-05 1.83166421e-05 Both original halves agree 13200 RESOLVED 4000/3 -7.127496 0.513665 3990.510260 17.407347 -4204.489343 -0.00000041 down 1.80766353e-05 P1 (1) liquid liquid liquid 1.72850530e-05 1.88682176e-05 Both original halves agree 23300 RESOLVED 4000/4 -7.074223 0.506100 3931.738675 16.958704 -724.896748 -0.00000041 down 2.34566603e-05 P1 (1) liquid liquid liquid 2.10280018e-05 2.58853189e-05 Both original halves agree 33400 RESOLVED 4400/1 -6.915752 0.568283 4414.826545 17.099266 4269.676590 0.00000240 up 6.67824649e-05 P1 (1) liquid liquid liquid 7.69362856e-05 5.66286442e-05 Both original halves agree 13100 RESOLVED 500/1 -7.843069 0.064101 497.985040 16.069023 -2402.367680 0.00000025 up 2.60319522e-07 P1 (1) solid solid solid 1.94626782e-07 3.26012263e-07 Both original halves agree 13100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 18 trajectories Wrote phase_pred.csv: {'solid': 12, 'unresolved': 1, 'liquid': 5} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/e1ef1e5f-2e11-48be-95f3-5b1244f76a6f/Si4O8/Dir_lammps/cost_table.out Collected 48 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 48 Total wall time = 4:45:22 Total seconds = 17122 Total GPU hours = 4.76 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = Unknown N rows with PBE energy = 0 MT_LMP = 3714.142943494997 STD_LMP = 106.80952256858302 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 = 3714.142943494997 STD_LMP = 106.80952256858302 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 ===