======================================================================================================= 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 7.9916400200000002 -7.9916400200000002 0.0000000000000000 7.9916400200000002 7.9916400200000002 11.987460030000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.302 11.302 11.987 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 3 total: 5 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.3420507555177228E-002 6.2565380666382925E-002 6.2565380666382925E-002 -0.0000000000000000 -6.2565380666382925E-002 6.2565380666382925E-002 0.0000000000000000 In SUPER-cell, number of atoms: 24 24 72 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/c405d71e-70b5-4fb4-b8a4-3f5b809e13f8/AcTiO3/Dir_lammps ['Ac', 'Ti', 'O'] elements: ['Ac', 'Ti', 'O'] counts: [24, 24, 72] 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=1000 Pressure trial 1: scale=1.0 Pressure = 12534.47665 Pressure trial 2: scale=1.01 Pressure = -25306.5238 Pressure trial 3: scale=1.0050000000000001 Pressure = -7054.97846 Pressure trial 4: scale=1.0000000000000002 Pressure = 12534.38152 Pressure trial 5: scale=1.0025000000000002 Pressure = 2228.874382 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=1.0025000000000002 Pressure = 33053.5607 Pressure trial 2: scale=1.0125000000000002 Pressure = -7411.21787 Pressure trial 3: scale=1.0075000000000003 Pressure = 10484.07457 Pressure trial 4: scale=1.0100000000000002 Pressure = 1079.452544 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 = 35780.5783 Pressure trial 2: scale=1.0200000000000002 Pressure = 1380.869045 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=1.0200000000000002 Pressure = 51649.4094 Pressure trial 2: scale=1.0300000000000002 Pressure = 24551.410878 Pressure trial 3: scale=1.0400000000000003 Pressure = -1750.44233 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 6601.7557741977871 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=1.0400000000000003 Pressure = 79009.8257 Pressure trial 2: scale=1.0500000000000003 Pressure = 49144.454 Pressure trial 3: scale=1.0600000000000003 Pressure = 44061.3642 Pressure trial 4: scale=1.0700000000000003 Pressure = 24812.6597 Pressure trial 5: scale=1.0800000000000003 Pressure = 10174.516976 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 10818.960781080646 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=1.0400000000000003 Pressure = 43355.5587 Pressure trial 2: scale=1.0500000000000003 Pressure = 27752.4552 Pressure trial 3: scale=1.0600000000000003 Pressure = 17517.88742 Pressure trial 4: scale=1.0700000000000003 Pressure = 14858.645749 Pressure trial 5: scale=1.0800000000000003 Pressure = -4280.298015 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 10862.229212296885 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=1.0400000000000003 Pressure = 8875.728805 Pressure trial 2: scale=1.0500000000000003 Pressure = -7615.22921 Pressure trial 3: scale=1.0450000000000004 Pressure = -15694.50141 Pressure trial 4: scale=1.0400000000000005 Pressure = 1253.35814 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=1.0400000000000005 Pressure = 10722.136168 Pressure trial 2: scale=1.0500000000000005 Pressure = -3621.00465 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=1.0500000000000005 Pressure = -2466.84918 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=1.0800000000000003 Pressure = 9474.29455 Pressure trial 2: scale=1.0900000000000003 Pressure = -5909.63338 Pressure trial 3: scale=1.0850000000000004 Pressure = -10909.455099 Pressure trial 4: scale=1.0800000000000005 Pressure = -1705.074974 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=1.0800000000000005 Pressure = -1854.44348 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=1.0800000000000005 Pressure = 7178.79996 Pressure trial 2: scale=1.0900000000000005 Pressure = -8756.324071 Pressure trial 3: scale=1.0850000000000006 Pressure = 688.04934 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: 2197.7265041147853 107.76118953419028 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 2197.7265041147853 107.76118953419028 possibilities: current fit 0 2197.7265041147853 107.76118953419028 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 -8.423398 0.128120 995.329922 13.610824 -192.443203 0.00000056 up 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -8.352018 0.193289 1501.606555 13.928418 1705.225292 -0.00000096 down 8.03869421e-08 P1 (1) solid solid solid 3.76335001e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -8.247638 0.258174 2005.677325 14.439375 6078.850990 -0.00000555 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/2 -8.276972 0.256635 1993.725790 14.169184 12222.912915 -0.00000860 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 2000/3 -8.151377 0.255197 1982.547530 15.749188 -126.239051 0.00000366 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 2000/4 -8.286571 0.258425 2007.628010 14.038820 21969.943000 -0.00001173 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 8.88990486e-09 Both original halves agree 11400 RESOLVED 2400/1 -8.000596 0.306896 2384.181715 18.527017 10089.775475 0.00000286 up 2.88862413e-05 P1 (1) liquid liquid liquid 2.65317900e-05 3.12406926e-05 Both original halves agree 11100 RESOLVED 2400/2 -7.996236 0.306817 2383.569340 18.907730 13407.423318 0.00000437 up 3.55723086e-05 P1 (1) liquid liquid liquid 3.68520831e-05 3.42925340e-05 Both original halves agree 11200 RESOLVED 2400/3 -8.001807 0.311216 2417.744245 18.416732 18079.198525 0.00000520 up 2.91663775e-05 P1 (1) liquid liquid liquid 3.18497088e-05 2.64830463e-05 Both original halves agree 11300 RESOLVED 2400/4 -7.957168 0.311383 2419.040120 20.518433 1923.914724 0.00000394 up 2.43321201e-05 P1 (1) liquid liquid liquid 1.59723529e-05 3.26918873e-05 Both original halves agree 21400 RESOLVED 2800/1 -7.923452 0.360382 2799.703855 19.003102 12339.763160 0.00000639 up 4.51037381e-05 P1 (1) liquid liquid liquid 1.69338729e-05 6.18659016e-05 Both original halves agree 11100 RESOLVED 500/1 -8.493114 0.063858 496.092219 13.306798 60.617989 0.00000025 up 6.42362251e-09 solid solid solid 0.00000000e+00 4.44642886e-08 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== 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 /projects/bhin/hqj/sluschi_auto/c405d71e-70b5-4fb4-b8a4-3f5b809e13f8/AcTiO3/Dir_lammps/cost_table.out Collected 51 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 51 Total wall time = 2:23:13 Total seconds = 8593 Total GPU hours = 2.39 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 4 MT_LMP = 2197.7265041147853 STD_LMP = 107.76118953419028 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.23394906 PBE_energy_eV_per_atom = -8.24127071 N_solid_PBE = 4 SEM_lammps_solid_PBE = 3.25591130e-02 eV/atom SEM_PBE_solid = 3.39440098e-02 eV/atom 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 = 2197.7265041147853 STD_LMP = 107.76118953419028 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 ===