======================================================================================================= 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: 8.0530991699999994 0.0000000000000000 5.6944007800000005 -4.0265495800000002 6.9741889500000003 5.6944007800000005 -4.0265495899999992 -6.9741889500000003 5.6944017799999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.863 9.863 9.863 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 24 total: 40 Inverse Matrix is: 8.2783866447656118E-002 -4.1391929589386860E-002 -4.1391929589386860E-002 4.1373407392274676E-009 7.1692928462380554E-002 -7.1692920009648567E-002 5.8537030795536960E-002 5.8537030795536966E-002 5.8537030795536966E-002 In SUPER-cell, number of atoms: 32 48 total: 80 POSCAR_STRCT atoms = 80 Accepted radius = 11 with 80 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/f01743ec-3e2d-40f2-8605-397aed0f3f61/Sc16O24/Dir_lammps ['Sc', 'O'] elements: ['Sc', 'O'] counts: [32, 48] solid atom IDs: 1:80 liquid atom IDs: 81:160 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 = 10668.00562 Pressure trial 2: scale=1.01 Pressure = -29234.0679 Pressure trial 3: scale=1.0050000000000001 Pressure = -10336.66988 Pressure trial 4: scale=1.0000000000000002 Pressure = 10667.55172 Pressure trial 5: scale=1.0025000000000002 Pressure = -4.322522 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 = 25026.5715 Pressure trial 2: scale=1.0125000000000002 Pressure = -18716.4938 Pressure trial 3: scale=1.0075000000000003 Pressure = -1008.309255 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=1.0075000000000003 Pressure = 55343.434 Pressure trial 2: scale=1.0175000000000003 Pressure = 13688.530948 Pressure trial 3: scale=1.0275000000000003 Pressure = -4196.716594 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 = 26739.46413 Pressure trial 2: scale=1.0375000000000003 Pressure = 10261.92642 Pressure trial 3: scale=1.0475000000000003 Pressure = -4335.90313 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 6612.4167887592530 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 = 23426.2215 Pressure trial 2: scale=1.0575000000000003 Pressure = 11070.8432 Pressure trial 3: scale=1.0675000000000003 Pressure = -2464.97208 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 10801.156972576109 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 = 7558.1172 Pressure trial 2: scale=1.0575000000000003 Pressure = 160.4584 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 10848.630551866498 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 = -4799.174985 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=1.0475000000000003 Pressure = -7865.92504 Pressure trial 2: scale=1.0425000000000004 Pressure = 4848.41788 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=1.0425000000000004 Pressure = -14340.298071 Pressure trial 2: scale=1.0375000000000005 Pressure = -10093.50407 Pressure trial 3: scale=1.0325000000000006 Pressure = 8147.03845 Pressure trial 4: scale=1.0350000000000006 Pressure = 15805.54268 Pressure trial 5: scale=1.0375000000000005 Pressure = 9418.8764 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=1.0575000000000003 Pressure = -13053.50041 Pressure trial 2: scale=1.0525000000000004 Pressure = 8416.02348 Pressure trial 3: scale=1.0550000000000004 Pressure = -7055.5471 Pressure trial 4: scale=1.0537500000000004 Pressure = -1357.66229 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=1.0537500000000004 Pressure = 4796.63592 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=1.0537500000000004 Pressure = 2398.43884 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: 2197.3858065018590 107.58996286011410 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 2197.3858065018590 107.58996286011410 possibilities: current fit 0 2197.3858065018590 107.58996286011410 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 -8.918398 0.127767 994.666515 12.603639 1041.697159 0.00000016 up 8.97260050e-09 Ia-3 (206) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -8.852932 0.194274 1512.424575 12.657190 17438.181085 -0.00000230 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 6.42430964e-09 Both original halves agree 11100 RESOLVED 2000/1 -8.732933 0.251997 1961.792455 13.211358 4046.053140 -0.00000633 down 1.33353923e-07 P1 (1) solid solid solid 1.11458507e-07 0.00000000e+00 Both original halves agree 21100 RESOLVED 2000/2 -8.700024 0.259077 2016.913845 13.392627 -1209.780557 -0.00001625 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 2000/3 -8.734037 0.259999 2024.086915 13.405184 -14253.777280 -0.00002342 down 1.93094257e-07 P1 (1) solid solid solid 0.00000000e+00 3.55431698e-07 Both original halves agree 11300 RESOLVED 2000/4 -8.737548 0.262764 2045.613970 13.081605 12491.630350 -0.00000869 down 1.04594379e-07 P1 (1) solid solid solid 0.00000000e+00 2.33787129e-07 Both original halves agree 11400 RESOLVED 2400/1 -8.440777 0.313950 2444.101140 14.757646 4179.834911 0.00000031 up 3.38687517e-05 P1 (1) liquid liquid liquid 4.44075422e-05 2.33299612e-05 Both original halves agree 11100 RESOLVED 2400/2 -8.448391 0.310967 2420.872415 14.819977 5630.615375 -0.00000134 down 2.26763378e-05 P1 (1) liquid liquid liquid 1.87559375e-05 2.65967381e-05 Both original halves agree 11200 RESOLVED 2400/3 -8.437864 0.309083 2406.211780 14.962207 -1531.505641 0.00000281 up 3.36133436e-05 P1 (1) liquid liquid liquid 3.52955730e-05 3.19311142e-05 Both original halves agree 11300 RESOLVED 2400/4 -8.433080 0.307900 2397.002575 14.853693 -482.174955 0.00000195 up 2.23512597e-05 P1 (1) liquid liquid liquid 1.90980932e-05 2.56044262e-05 Both original halves agree 11400 RESOLVED 2800/1 -8.341410 0.354511 2759.864115 15.461155 8830.646795 0.00000557 up 5.94728259e-05 P1 (1) liquid liquid liquid 7.75587250e-05 4.13869268e-05 Both original halves agree 11100 RESOLVED 500/1 -8.988401 0.063353 493.205452 12.399303 -870.572282 0.00000019 up 6.69660888e-09 Ia-3 (206) solid solid solid 0.00000000e+00 1.05231158e-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 /data/qhong7/qhong7/sluschi_auto/f01743ec-3e2d-40f2-8605-397aed0f3f61/Sc16O24/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 = 4:20:47 Total seconds = 15647 Total GPU hours = 4.35 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2197.385806501859 STD_LMP = 107.5899628601141 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.72752859 PBE_energy_eV_per_atom = -8.70678028 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.17487701e-02 eV/atom SEM_PBE_solid = 1.19485398e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.43622609 PBE_energy_eV_per_atom = -8.41291573 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 4.86807397e-03 eV/atom SEM_PBE_liquid = 5.89408839e-03 eV/atom DH_LMP_raw_PBE = 0.29130250 eV/atom DH_LMP_PBE = 0.29130250 eV/atom DH_PBE = 0.29386455 eV/atom STD_DH_LMP_PBE = 1.27173796e-02 eV/atom STD_DH_PBE = 1.33232084e-02 eV/atom COV_DH_PBE_LMP = 1.68652896e-04 (eV/atom)^2 DH_raw_PBE = 0.29386455 eV/atom MT_PBE = 2216.71216046 K STD_PBE = 109.01346943 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2197.385806501859 STD_LMP = 107.5899628601141 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.72752859 R2SCAN_energy_eV_per_atom = -11.63874849 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.17487701e-02 eV/atom SEM_R2SCAN_solid = 1.33896651e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.43622609 R2SCAN_energy_eV_per_atom = -11.30188893 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 4.86807397e-03 eV/atom SEM_R2SCAN_liquid = 6.30904043e-03 eV/atom DH_LMP_raw_R2SCAN = 0.29130250 eV/atom DH_LMP_R2SCAN = 0.29130250 eV/atom DH_R2SCAN = 0.33685956 eV/atom STD_DH_LMP_R2SCAN = 1.27173796e-02 eV/atom STD_DH_R2SCAN = 1.48015919e-02 eV/atom COV_DH_R2SCAN_LMP = 1.87557306e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.33685956 eV/atom MT_R2SCAN = 2541.03697819 K STD_R2SCAN = 124.77732640 K === DFT corrections end ===