======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -13.867852839999999 9.9852944200000007 9.9852944200000007 0.0000000000000000 9.9852944200000007 -9.9852944200000007 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.868 14.121 14.121 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: 0.0000000000000000 5.0073636186282827E-002 5.0073636186282827E-002 0.0000000000000000 5.0073636186282827E-002 -5.0073636186282827E-002 -7.2109216295952572E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 64 128 total: 192 POSCAR_STRCT atoms = 192 Accepted radius = 14 with 192 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/73790d16-bf2a-40d5-863c-57c4e908c744/Si4O8/Dir_lammps ['Si', 'O'] elements: ['Si', 'O'] counts: [64, 128] solid atom IDs: 1:192 liquid atom IDs: 193:384 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 = 17375.57469 Pressure trial 2: scale=1.01 Pressure = 9877.05153 Pressure trial 3: scale=1.02 Pressure = -127.30047 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=1.02 Pressure = 3589.03773 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=1.02 Pressure = -4229.03521 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=1.02 Pressure = 633.63116 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 6627.3852191897404 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=1.02 Pressure = 10409.476491 Pressure trial 2: scale=1.03 Pressure = 7416.07894 Pressure trial 3: scale=1.04 Pressure = -7615.688998 Pressure trial 4: scale=1.0350000000000001 Pressure = -1494.11671 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 9729.0590524079616 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=1000 Pressure trial 1: scale=1.0350000000000001 Pressure = 4197.84627 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 12753.421785976221 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=1000 Pressure trial 1: scale=1.0350000000000001 Pressure = 11672.47106 Pressure trial 2: scale=1.0450000000000002 Pressure = 8507.34824 Pressure trial 3: scale=1.0550000000000002 Pressure = 853.41616 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 17722.796917219075 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=1000 Pressure trial 1: scale=1.0550000000000002 Pressure = 1529.19021 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 17739.811829862025 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=1100 Pressure trial 1: scale=1.0350000000000001 Pressure = -661.57402 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=1200 Pressure trial 1: scale=1.0350000000000001 Pressure = 10423.28386 Pressure trial 2: scale=1.0450000000000002 Pressure = 309.541922 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=1300 Pressure trial 1: scale=1.0450000000000002 Pressure = -68.81494 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 4/4 usable completed; 4 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=1100 Pressure trial 1: scale=1.0550000000000002 Pressure = -1113.633672 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=1200 Pressure trial 1: scale=1.0550000000000002 Pressure = -626.76834 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=1300 Pressure trial 1: scale=1.0550000000000002 Pressure = -4515.752774 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 Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3797.9014789673452 105.52524829964271 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0 4 4 4400 0 1 1 current fit 1 3797.9014789673452 105.52524829964271 possibilities: current fit 0 3797.9014789673452 105.52524829964271 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 -7.779414 0.129104 1001.400894 16.129720 -3756.738527 -0.00000003 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -7.634906 0.192562 1493.612295 15.876663 -422.430330 0.00000018 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 9.32760044e-08 Both original halves agree 11100 RESOLVED 2000/1 -7.567428 0.257672 1998.645210 15.376741 1998.823364 -0.00000205 down 2.98978087e-07 P1 (1) solid solid solid 4.67383075e-08 4.76825042e-07 Both original halves agree 11100 RESOLVED 2800/1 -7.445522 0.360138 2793.421100 16.221624 -912.983401 -0.00000296 down 1.07577320e-07 P1 (1) solid solid solid 7.65124041e-08 1.08949454e-07 Both original halves agree 11100 RESOLVED 3600/1 -7.291313 0.464056 3599.470805 16.229011 1874.242794 -0.00000075 down 1.28031681e-06 P1 (1) solid solid solid 1.31867482e-06 1.24195879e-06 Both original halves agree 61100 RESOLVED 3600/2 -7.275697 0.463443 3594.708925 17.233130 1081.479961 -0.00000122 down 2.09065438e-06 P1 (1) solid solid solid 2.57840537e-06 1.60290340e-06 Both original halves agree 41200 RESOLVED 3600/3 -7.319853 0.461747 3581.557115 15.794033 2867.065002 -0.00000744 down 3.14940808e-08 P1 (1) solid solid solid 0.00000000e+00 2.62279133e-07 Both original halves agree 21300 RESOLVED 3600/4 -7.285928 0.466554 3618.839145 16.457555 -2284.158795 -0.00000083 down 7.61172328e-07 P1 (1) solid solid solid 1.20928142e-06 3.13063234e-07 Both original halves agree 41400 RESOLVED 4000/1 -7.124237 0.512676 3976.590625 16.897145 -2939.304602 0.00000237 up 2.28867757e-05 P1 (1) liquid liquid liquid 1.11181817e-05 3.46553696e-05 Both original halves agree 11100 RESOLVED 4000/2 -7.071249 0.509209 3949.699590 17.163684 -940.756435 -0.00000468 down 1.74414322e-05 P1 (1) liquid liquid liquid 1.53387974e-05 1.95440670e-05 Both original halves agree 11200 RESOLVED 4000/3 -7.073227 0.517356 4012.893680 17.208310 -4061.056365 0.00000116 up 1.91272622e-05 P1 (1) liquid liquid liquid 1.87238178e-05 1.95307066e-05 Both original halves agree 11300 RESOLVED 4000/4 -7.114348 0.518308 4020.274995 16.835346 -299.437287 -0.00000193 down 2.95300605e-05 P1 (1) liquid liquid liquid 2.11773720e-05 3.78827491e-05 Both original halves agree 11400 RESOLVED 4400/1 -6.884345 0.557743 4326.152100 17.230139 -149.192161 0.00000596 up 6.73881103e-05 P1 (1) liquid liquid liquid 6.18965287e-05 7.28796919e-05 Both original halves agree 11100 RESOLVED 500/1 -7.844188 0.064862 503.107273 16.021728 -4028.685225 0.00000012 up 3.38389125e-07 P1 (1) solid solid solid 2.55256951e-07 4.21521299e-07 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/73790d16-bf2a-40d5-863c-57c4e908c744/Si4O8/Dir_lammps/cost_table.out Collected 36 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 36 Total wall time = 2:32:49 Total seconds = 9169 Total GPU hours = 2.55 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3797.901478967345 STD_LMP = 105.52524829964271 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.29048210 PBE_energy_eV_per_atom = -7.30623196 N_solid_PBE = 4 SEM_lammps_solid_PBE = 9.10245365e-03 eV/atom SEM_PBE_solid = 7.98843805e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.11015983 PBE_energy_eV_per_atom = -7.13302494 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.57497515e-02 eV/atom SEM_PBE_liquid = 1.51515778e-02 eV/atom DH_LMP_raw_PBE = 0.18032227 eV/atom DH_LMP_PBE = 0.18032227 eV/atom DH_PBE = 0.17320701 eV/atom STD_DH_LMP_PBE = 1.81909135e-02 eV/atom STD_DH_PBE = 1.71284982e-02 eV/atom COV_DH_PBE_LMP = 3.10661956e-04 (eV/atom)^2 DH_raw_PBE = 0.17320701 eV/atom MT_PBE = 3648.04185782 K STD_PBE = 105.41224903 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3797.901478967345 STD_LMP = 105.52524829964271 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.29048210 R2SCAN_energy_eV_per_atom = -9.26493904 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 9.10245365e-03 eV/atom SEM_R2SCAN_solid = 1.04188956e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.11015983 R2SCAN_energy_eV_per_atom = -9.06917702 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.57497515e-02 eV/atom SEM_R2SCAN_liquid = 1.75066175e-02 eV/atom DH_LMP_raw_R2SCAN = 0.18032227 eV/atom DH_LMP_R2SCAN = 0.18032227 eV/atom DH_R2SCAN = 0.19576202 eV/atom STD_DH_LMP_R2SCAN = 1.81909135e-02 eV/atom STD_DH_R2SCAN = 2.03724089e-02 eV/atom COV_DH_R2SCAN_LMP = 3.69340602e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.19576202 eV/atom MT_R2SCAN = 4123.08960969 K STD_R2SCAN = 120.42768526 K === DFT corrections end ===