======================================================================================================= 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 -10.182880190000001 0.0000000000000000 11.939735320000000 0.0000000000000000 9.5018812399999995 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.183 11.940 9.502 90.000 90.000 90.000 In UNIT-cell, number of atoms: 8 4 16 total: 28 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10524231725716666 0.0000000000000000 8.3753950418391690E-002 -0.0000000000000000 -9.8204042602999531E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 32 16 64 total: 112 POSCAR_STRCT atoms = 112 Accepted radius = 11 with 112 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/d0476509-4f8f-4f4f-b229-4b774f713585/Mg8Si4O16/Dir_lammps ['Mg', 'Si', 'O'] elements: ['Mg', 'Si', 'O'] counts: [32, 16, 64] solid atom IDs: 1:112 liquid atom IDs: 113:224 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 = 29116.8419 Pressure trial 2: scale=1.01 Pressure = -1632.678025 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=1.01 Pressure = 17671.0141 Pressure trial 2: scale=1.02 Pressure = -11942.785227 Pressure trial 3: scale=1.0150000000000001 Pressure = 2815.3581 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=1.0150000000000001 Pressure = 51730.9323 Pressure trial 2: scale=1.0250000000000001 Pressure = 42335.4677 Pressure trial 3: scale=1.0350000000000001 Pressure = 9365.451868 Pressure trial 4: scale=1.0450000000000002 Pressure = 2489.69602 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=1.0450000000000002 Pressure = 23893.2604 Pressure trial 2: scale=1.0550000000000002 Pressure = 7802.97797 Pressure trial 3: scale=1.0650000000000002 Pressure = 327.85612 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 6626.6585953504928 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=1.0650000000000002 Pressure = 27007.4887 Pressure trial 2: scale=1.0750000000000002 Pressure = 15372.2268 Pressure trial 3: scale=1.0850000000000002 Pressure = 1884.873168 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 10761.276741756423 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=1.0650000000000002 Pressure = 16032.3205 Pressure trial 2: scale=1.0750000000000002 Pressure = 14346.2734 Pressure trial 3: scale=1.0850000000000002 Pressure = -1184.252445 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 10877.763273464721 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=1.0650000000000002 Pressure = 3466.40085 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=1.0650000000000002 Pressure = -3551.50775 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=1.0650000000000002 Pressure = 6992.58728 Pressure trial 2: scale=1.0750000000000002 Pressure = -7763.28265 Pressure trial 3: scale=1.0700000000000003 Pressure = -3279.367623 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=1.0850000000000002 Pressure = 2002.525436 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=1.0850000000000002 Pressure = -3390.04854 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=1.0850000000000002 Pressure = -4120.80701 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: 2197.1388039117833 107.70171083390662 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 2197.1388039117833 107.70171083390662 possibilities: current fit 0 2197.1388039117833 107.70171083390662 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 -6.719118 0.128388 997.705581 11.162893 -1127.277820 -0.00000062 down 5.31694644e-09 P1 (1) solid solid solid 0.00000000e+00 4.76206049e-09 Both original halves agree 11100 RESOLVED 1500/1 -6.557883 0.194241 1509.453935 12.126004 -2274.358040 -0.00000414 down 2.47281017e-07 P1 (1) solid solid solid 0.00000000e+00 4.24160297e-07 Both original halves agree 11100 RESOLVED 2000/1 -6.387566 0.258125 2005.899710 13.857583 2980.480815 0.00000001 up 3.18744700e-06 P1 (1) solid solid solid 2.45687634e-06 2.28826452e-06 Both original halves agree 81100 RESOLVED 2000/2 -6.385955 0.257113 1998.030790 13.927085 3363.937095 0.00000002 up 5.08779459e-07 P1 (1) solid solid solid 0.00000000e+00 1.09238628e-06 Both original halves agree 61200 RESOLVED 2000/3 -6.393809 0.258013 2005.026230 13.915164 -1570.780997 0.00000039 up 0.00000000e+00 P1 (1) solid solid solid 4.88268050e-08 0.00000000e+00 Both original halves agree 21300 RESOLVED 2000/4 -6.391859 0.256138 1990.459585 13.774049 1121.873348 0.00000096 up 1.87903795e-06 P1 (1) solid solid solid 2.51489145e-06 1.24318445e-06 Both original halves agree 11400 RESOLVED 2400/1 -6.280910 0.307291 2387.966375 14.136822 791.603326 0.00000135 up 1.29934172e-05 P1 (1) liquid liquid liquid 1.07081824e-05 1.52786520e-05 Both original halves agree 11100 RESOLVED 2400/2 -6.268314 0.305644 2375.170095 14.510133 -3619.527475 0.00000189 up 1.95868490e-05 P1 (1) liquid liquid liquid 1.59895245e-05 1.99543711e-05 Both original halves agree 21200 RESOLVED 2400/3 -6.282267 0.307226 2387.460545 14.517069 5229.502060 0.00000129 up 1.30306069e-05 P1 (1) liquid liquid liquid 1.03738421e-05 1.56873716e-05 Both original halves agree 21300 RESOLVED 2400/4 -6.292719 0.306391 2380.973970 14.511585 -3441.352413 0.00000009 up 1.80879754e-05 P1 (1) liquid liquid liquid 2.12146269e-05 1.49613240e-05 Both original halves agree 21400 RESOLVED 2800/1 -6.212615 0.362533 2817.252940 14.342665 6135.198164 0.00000681 up 2.12372610e-05 P1 (1) liquid liquid liquid 2.82086281e-05 1.42658938e-05 Both original halves agree 11100 RESOLVED 500/1 -6.789130 0.063968 497.097001 10.951367 -1727.740641 0.00000035 up 0.00000000e+00 Pnma (62) solid solid solid 0.00000000e+00 0.00000000e+00 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 /data/qhong7/qhong7/sluschi_auto/d0476509-4f8f-4f4f-b229-4b774f713585/Mg8Si4O16/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 = 2:26:48 Total seconds = 8808 Total GPU hours = 2.45 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2197.1388039117833 STD_LMP = 107.70171083390662 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.38104048 PBE_energy_eV_per_atom = -6.39125893 N_solid_PBE = 3 SEM_lammps_solid_PBE = 1.07425312e-02 eV/atom SEM_PBE_solid = 1.01194799e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.30259848 PBE_energy_eV_per_atom = -6.31416524 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 2.12200997e-02 eV/atom SEM_PBE_liquid = 2.09834067e-02 eV/atom DH_LMP_raw_PBE = 0.07844199 eV/atom DH_LMP_PBE = 0.07844199 eV/atom DH_PBE = 0.07709369 eV/atom STD_DH_LMP_PBE = 2.37843354e-02 eV/atom STD_DH_PBE = 2.32960776e-02 eV/atom COV_DH_PBE_LMP = 5.53903698e-04 (eV/atom)^2 Cp_solid_PBE = 2.54265346e-04 eV/atom/K Cp_liquid_PBE = 2.54265346e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.07709369 eV/atom MT_PBE = 2159.37314338 K STD_PBE = 107.16252414 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2197.1388039117833 STD_LMP = 107.70171083390662 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.38104048 R2SCAN_energy_eV_per_atom = -8.41253553 N_solid_R2SCAN = 3 SEM_lammps_solid_R2SCAN = 1.07425312e-02 eV/atom SEM_R2SCAN_solid = 1.02483814e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.30259848 R2SCAN_energy_eV_per_atom = -8.32680344 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 2.12200997e-02 eV/atom SEM_R2SCAN_liquid = 2.33531890e-02 eV/atom DH_LMP_raw_R2SCAN = 0.07844199 eV/atom DH_LMP_R2SCAN = 0.07844199 eV/atom DH_R2SCAN = 0.08573208 eV/atom STD_DH_LMP_R2SCAN = 2.37843354e-02 eV/atom STD_DH_R2SCAN = 2.55029559e-02 eV/atom COV_DH_R2SCAN_LMP = 6.04433148e-04 (eV/atom)^2 Cp_solid_R2SCAN = 2.54265346e-04 eV/atom/K Cp_liquid_R2SCAN = 2.54265346e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 320.00 K DH_raw_R2SCAN = 0.08573208 eV/atom MT_R2SCAN = 2401.33224773 K STD_R2SCAN = 133.08509144 K === DFT corrections end ===