======================================================================================================= 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 8.3951879999999992 -8.3951879999999992 0.0000000000000000 8.3951879999999992 8.3951879999999992 12.592782000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.873 11.873 12.593 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 3 total: 5 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 7.9410570277481177E-002 5.9557927708110886E-002 5.9557927708110886E-002 -0.0000000000000000 -5.9557927708110886E-002 5.9557927708110886E-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: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/f4cb6f6f-b842-4e96-8894-a887a9058afd/SrZrO3/Dir_lammps ['Sr', 'Zr', 'O'] elements: ['Sr', 'Zr', '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 = -9270.2419 Pressure trial 2: scale=0.995 Pressure = 7087.458027 Pressure trial 3: scale=0.9974999999999999 Pressure = -656.356252 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=0.9974999999999999 Pressure = 14709.23775 Pressure trial 2: scale=1.0074999999999998 Pressure = -17577.3661 Pressure trial 3: scale=1.0025 Pressure = -2110.04947 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=1.0025 Pressure = 22048.8691 Pressure trial 2: scale=1.0125 Pressure = -8015.442055 Pressure trial 3: scale=1.0075 Pressure = 3045.679076 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=1.0075 Pressure = 38443.3165 Pressure trial 2: scale=1.0175 Pressure = 9629.79038 Pressure trial 3: scale=1.0275 Pressure = 3152.12193 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 6618.7459689057332 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=1.0275 Pressure = 42212.0278 Pressure trial 2: scale=1.0375 Pressure = 29141.4219 Pressure trial 3: scale=1.0475 Pressure = 13516.35078 Pressure trial 4: scale=1.0575 Pressure = 4105.375591 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 10803.969629573645 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=1.0275 Pressure = 32834.10179 Pressure trial 2: scale=1.0375 Pressure = 4880.69883 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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': 5, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2452.1437833000000 10447.227938106487 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 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=1.0375 Pressure = 21134.5566 Pressure trial 2: scale=1.0475 Pressure = -4842.31188 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0475 Pressure = -4902.006127 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0475 Pressure = 7075.691376 Pressure trial 2: scale=1.0575 Pressure = -4781.22623 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2800, 2800, 4 Adaptive temp step = 100 2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.0575 Pressure = 4815.74485 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0575 Pressure = 64.25884 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0575 Pressure = 2671.9345 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 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': 8, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2598.6334418050424 108.79475471785648 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.6334418050424 108.79475471785648 possibilities: current fit 0 2598.6334418050424 108.79475471785648 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 -8.119612 0.128522 998.446349 14.962544 -1020.955344 0.00000051 up 0.00000000e+00 Pm-3m (221) solid solid solid 0.00000000e+00 4.95201992e-09 Both original halves agree 11100 RESOLVED 0.878365 0.845862 0.849621 1500/1 -8.046230 0.194969 1514.656770 15.251642 -1079.005566 -0.00000194 down 0.00000000e+00 Pm-3m (221) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.993518 0.987411 0.987300 2000/1 -7.967662 0.258286 2006.547235 15.504418 194.457725 -0.00000818 down 0.00000000e+00 Pm (6) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.988243 0.982121 0.957064 2400/1 -7.808972 0.311633 2420.984025 16.649952 -2189.597895 -0.00000061 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21100 RESOLVED 0.898472 0.898351 0.889601 2400/2 -7.816400 0.311062 2416.552815 16.732235 -508.138527 -0.00000450 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 0.886657 0.874870 0.869899 2400/3 -7.811236 0.311638 2421.022365 16.714582 276.469301 -0.00000659 down 4.48523046e-07 P1 (1) solid solid solid 0.00000000e+00 9.24397177e-07 Both original halves agree 11300 RESOLVED 0.867834 0.863840 0.826746 2400/4 -7.792546 0.311167 2417.368605 17.105480 -9003.071295 -0.00000682 down 1.34454627e-08 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 0.844625 0.853171 0.832404 2800/1 -7.582698 0.356057 2766.099655 19.979479 8003.618525 0.00000830 up 2.77647820e-05 P1 (1) liquid liquid liquid 2.87465676e-05 2.67829964e-05 Both original halves agree 21100 RESOLVED 0.513869 0.535444 0.542303 2800/2 -7.593407 0.362495 2816.114360 20.306674 5283.044110 0.00000609 up 3.58035199e-05 P1 (1) liquid liquid liquid 2.25553422e-05 4.90516977e-05 Both original halves agree 21200 RESOLVED 0.522713 0.537575 0.521231 2800/3 -7.619220 0.360039 2797.036405 18.673975 18336.629140 0.00000613 up 2.80235559e-05 P1 (1) liquid liquid liquid 3.16173787e-05 1.89112044e-05 Both original halves agree 11300 RESOLVED 0.550288 0.551803 0.555714 2800/4 -7.626026 0.361469 2808.150135 18.443771 21910.729320 0.00001088 up 3.29059663e-05 P1 (1) liquid liquid liquid 2.85968990e-05 3.53891917e-05 Both original halves agree 11400 RESOLVED 0.574412 0.541161 0.548140 500/1 -8.186293 0.064322 499.701195 14.686301 206.377087 0.00000034 up 0.00000000e+00 Pm-3m (221) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.784585 0.786114 0.790079 ====================================================================================================================================================== Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/f4cb6f6f-b842-4e96-8894-a887a9058afd/SrZrO3/Dir_lammps/cost_table.out Collected 38 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 38 Total wall time = 1:29:36 Total seconds = 5376 Total GPU hours = 1.49 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2598.6334418050424 STD_LMP = 108.79475471785648 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.82466823 PBE_energy_eV_per_atom = -7.87564502 N_solid_PBE = 4 SEM_lammps_solid_PBE = 4.54768049e-03 eV/atom SEM_PBE_solid = 3.92563701e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.60196969 PBE_energy_eV_per_atom = -7.65489532 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.47769246e-02 eV/atom SEM_PBE_liquid = 1.47600039e-02 eV/atom DH_LMP_raw_PBE = 0.22269854 eV/atom DH_LMP_PBE = 0.22269854 eV/atom DH_PBE = 0.22074970 eV/atom STD_DH_LMP_PBE = 1.54608829e-02 eV/atom STD_DH_PBE = 1.52731248e-02 eV/atom COV_DH_PBE_LMP = 2.35334280e-04 (eV/atom)^2 DH_raw_PBE = 0.22074970 eV/atom MT_PBE = 2575.89270320 K STD_PBE = 108.84316654 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2598.6334418050424 STD_LMP = 108.79475471785648 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.82466823 R2SCAN_energy_eV_per_atom = -14.27390848 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 4.54768049e-03 eV/atom SEM_R2SCAN_solid = 4.64178702e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.60196969 R2SCAN_energy_eV_per_atom = -14.01139009 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.47769246e-02 eV/atom SEM_R2SCAN_liquid = 1.82468146e-02 eV/atom DH_LMP_raw_R2SCAN = 0.22269854 eV/atom DH_LMP_R2SCAN = 0.22269854 eV/atom DH_R2SCAN = 0.26251839 eV/atom STD_DH_LMP_R2SCAN = 1.54608829e-02 eV/atom STD_DH_R2SCAN = 1.88279694e-02 eV/atom COV_DH_R2SCAN_LMP = 2.88717672e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.26251839 eV/atom MT_R2SCAN = 3063.28488756 K STD_R2SCAN = 131.38030200 K === DFT corrections end ===