======================================================================================================= 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: -3.2988059900000004 4.6652156800000002 -11.427399299999999 -3.2988059999999999 -9.3304313600000004 -5.7136976600000002 -9.8964179800000007 0.0000000000000000 5.7137016399999991 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.776 11.427 11.427 90.000 102.921 77.079 In UNIT-cell, number of atoms: 2 4 8 total: 14 Inverse Matrix is: -3.3682232308924108E-002 -1.6841116154462054E-002 -8.4205545579200888E-002 4.7633849939405781E-002 -8.3359256003777846E-002 1.1908468760322652E-002 -5.8339316686576860E-002 -2.9169658343288430E-002 2.9169658343288430E-002 In SUPER-cell, number of atoms: 24 48 96 total: 168 POSCAR_STRCT atoms = 168 Accepted radius = 11 with 168 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/83f2152b-e4af-405e-82fc-a9b3b26fcc15/Mg2Al4O8/Dir_lammps ['Mg', 'Al', 'O'] elements: ['Mg', 'Al', 'O'] counts: [24, 48, 96] solid atom IDs: 1:168 liquid atom IDs: 169:336 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 = 22766.4504 Pressure trial 2: scale=1.01 Pressure = -22987.9113 Pressure trial 3: scale=1.0050000000000001 Pressure = -778.473823 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 = 25932.6776 Pressure trial 2: scale=1.0150000000000001 Pressure = -20234.1503 Pressure trial 3: scale=1.0100000000000002 Pressure = 2424.548252 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=1.0100000000000002 Pressure = 50659.028 Pressure trial 2: scale=1.0200000000000002 Pressure = 17939.98761 Pressure trial 3: scale=1.0300000000000002 Pressure = -29626.91743 Pressure trial 4: scale=1.0250000000000004 Pressure = 6950.47775 Pressure trial 5: scale=1.0275000000000003 Pressure = -14837.571756 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=1000 Pressure trial 1: scale=1.0275000000000003 Pressure = 64536.83225 Pressure trial 2: scale=1.0375000000000003 Pressure = 36142.3174 Pressure trial 3: scale=1.0475000000000003 Pressure = -4754.2935 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 6623.6682527584826 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=1000 Pressure trial 1: scale=1.0475000000000003 Pressure = 37792.733 Pressure trial 2: scale=1.0575000000000003 Pressure = 29541.8547 Pressure trial 3: scale=1.0675000000000003 Pressure = 23956.4244 Pressure trial 4: scale=1.0775000000000003 Pressure = -212.95573 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 4, '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: 2050.4090095999995 10779.929628820186 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.0475000000000003 Pressure = 28102.849 Pressure trial 2: scale=1.0575000000000003 Pressure = 12657.0092 Pressure trial 3: scale=1.0675000000000003 Pressure = 210.705973 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 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': 4, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2049.8939384000000 10871.432525468450 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/2, step_param=1100 Pressure trial 1: scale=1.0475000000000003 Pressure = 7948.23745 Pressure trial 2: scale=1.0575000000000003 Pressure = -16419.287667 Pressure trial 3: scale=1.0525000000000004 Pressure = -3657.903228 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0525000000000004 Pressure = -3304.806603 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0525000000000004 Pressure = 2310.89652 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.0675000000000003 Pressure = 1469.4896 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0675000000000003 Pressure = -3793.62483 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0675000000000003 Pressure = 5413.88221 Pressure trial 2: scale=1.0775000000000003 Pressure = -18312.810611 Pressure trial 3: scale=1.0725000000000005 Pressure = -15682.16642 Pressure trial 4: scale=1.0675000000000006 Pressure = -7709.03353 Pressure trial 5: scale=1.0625000000000007 Pressure = -1308.51306 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2197.1508535940684 107.86450554819432 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2197.1508535940684 107.86450554819432 possibilities: current fit 0 2197.1508535940684 107.86450554819432 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 -6.959931 0.129831 1007.416778 10.026550 704.036339 -0.00000023 down 0.00000000e+00 Fd-3m (227) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999549 0.999491 0.999009 1500/1 -6.882686 0.192313 1492.237215 10.054980 22911.211050 -0.00000227 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.91062835e-08 Both original halves agree 11100 RESOLVED 0.996032 0.995069 0.993032 2000/1 -6.687819 0.259708 2015.184160 11.170124 -22484.865725 -0.00000601 down 7.56516023e-07 P1 (1) solid solid solid 0.00000000e+00 1.60962502e-06 Both original halves agree 11100 RESOLVED 0.908775 0.919195 0.909156 2000/2 -6.676784 0.255345 1981.332440 11.115455 3014.531829 -0.00000364 down 2.88129029e-07 P1 (1) solid solid solid 0.00000000e+00 7.49427967e-07 Both original halves agree 11200 RESOLVED 0.885705 0.883669 0.873399 2000/3 -6.713912 0.260715 2023.000685 10.876920 -13823.337440 -0.00000437 down 4.08286456e-08 P1 (1) solid solid solid 0.00000000e+00 3.72594133e-08 Both original halves agree 21300 RESOLVED 0.916465 0.937784 0.956898 2000/4 -6.687108 0.259372 2012.576200 11.119852 -1566.470804 -0.00000380 down 5.89484938e-07 P1 (1) solid solid solid 0.00000000e+00 1.02639962e-06 Both original halves agree 11400 RESOLVED 0.873173 0.874399 0.870023 2400/1 -6.504228 0.312003 2420.962620 12.741056 13138.834385 0.00000302 up 2.05072267e-05 P1 (1) liquid liquid liquid 2.10450463e-05 1.99694071e-05 Both original halves agree 21100 RESOLVED 0.648699 0.665349 0.677853 2400/2 -6.487324 0.310831 2411.873995 13.051703 6854.321114 0.00000410 up 1.91516237e-05 P1 (1) liquid liquid liquid 2.33848606e-05 1.10480746e-05 Both original halves agree 21200 RESOLVED 0.642845 0.680187 0.658822 2400/3 -6.478408 0.305596 2371.248845 13.194860 9756.538050 0.00000421 up 2.10439917e-05 P1 (1) liquid liquid liquid 2.42160327e-05 1.78719507e-05 Both original halves agree 21300 RESOLVED 0.654043 0.663132 0.662418 2400/4 -6.484500 0.308447 2393.374130 13.266058 -261.817993 0.00000434 up 1.79625838e-05 P1 (1) liquid liquid liquid 1.50724829e-05 2.08526847e-05 Both original halves agree 21400 RESOLVED 0.651785 0.661508 0.660508 2800/1 -6.416897 0.363016 2816.796545 13.061313 11934.116222 0.00000046 up 4.71859252e-05 P1 (1) liquid liquid liquid 5.26799443e-05 3.82771126e-05 Both original halves agree 11100 RESOLVED 0.662080 0.666284 0.667747 500/1 -7.029036 0.064261 498.628112 9.872682 210.508367 -0.00000006 down 0.00000000e+00 Fd-3m (227) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999948 0.999921 0.999794 ====================================================================================================================================================== Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/83f2152b-e4af-405e-82fc-a9b3b26fcc15/Mg2Al4O8/Dir_lammps/cost_table.out Collected 45 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 45 Total wall time = 2:36:34 Total seconds = 9394 Total GPU hours = 2.61 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2197.1508535940684 STD_LMP = 107.86450554819432 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.70214241 PBE_energy_eV_per_atom = -6.70648461 N_solid_PBE = 4 SEM_lammps_solid_PBE = 8.09860472e-03 eV/atom SEM_PBE_solid = 8.26147239e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.49035394 PBE_energy_eV_per_atom = -6.49743374 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 9.70954012e-03 eV/atom SEM_PBE_liquid = 9.27402847e-03 eV/atom DH_LMP_raw_PBE = 0.21178847 eV/atom DH_LMP_PBE = 0.21178847 eV/atom DH_PBE = 0.20905087 eV/atom STD_DH_LMP_PBE = 1.26436770e-02 eV/atom STD_DH_PBE = 1.24201260e-02 eV/atom COV_DH_PBE_LMP = 1.56748482e-04 (eV/atom)^2 DH_raw_PBE = 0.20905087 eV/atom MT_PBE = 2168.75025593 K STD_PBE = 106.75861586 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2197.1508535940684 STD_LMP = 107.86450554819432 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.70214241 R2SCAN_energy_eV_per_atom = -8.78144315 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 8.09860472e-03 eV/atom SEM_R2SCAN_solid = 8.39085275e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.49035394 R2SCAN_energy_eV_per_atom = -8.54082146 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 9.70954012e-03 eV/atom SEM_R2SCAN_liquid = 1.10269349e-02 eV/atom DH_LMP_raw_R2SCAN = 0.21178847 eV/atom DH_LMP_R2SCAN = 0.21178847 eV/atom DH_R2SCAN = 0.24062169 eV/atom STD_DH_LMP_R2SCAN = 1.26436770e-02 eV/atom STD_DH_R2SCAN = 1.38563958e-02 eV/atom COV_DH_R2SCAN_LMP = 1.74182694e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.24062169 eV/atom MT_R2SCAN = 2496.27451613 K STD_R2SCAN = 123.66868681 K === DFT corrections end ===