======================================================================================================= 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: -4.6616725172260001 2.3308362586130000 11.654181293065001 -9.3233450344520001 2.3308362586130000 -2.3308362586130000 -2.3308362586130000 -9.3233450344520001 2.3308362586130000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.767 9.889 9.889 93.185 82.583 80.088 In UNIT-cell, number of atoms: 4 12 16 total: 32 Inverse Matrix is: -1.3407205197071967E-002 -9.3850436379503771E-002 -2.6814410394143933E-002 2.2345341995119946E-002 1.3407205197071970E-002 -9.8319504778527772E-002 7.5974162783407809E-002 -4.0221615591215905E-002 8.9381367980479777E-003 In SUPER-cell, number of atoms: 12 36 48 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/2b401c9e-8c94-4655-90ea-3e5d1f6414a2/Nb4Zr12C16/Dir_lammps ['Nb', 'Zr', 'C'] elements: ['Nb', 'Zr', 'C'] counts: [12, 36, 48] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = -7456.45634 Pressure trial 2: scale=0.995 Pressure = 20466.8862 Pressure trial 3: scale=0.9974999999999999 Pressure = 6412.08804 Pressure trial 4: scale=0.9999999999999999 Pressure = -7456.43448 Pressure trial 5: scale=0.9987499999999999 Pressure = -537.375008 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=0.9987499999999999 Pressure = 21955.6092 Pressure trial 2: scale=1.0087499999999998 Pressure = -35092.7109 Pressure trial 3: scale=1.00375 Pressure = -6221.342886 Pressure trial 4: scale=0.9987499999999999 Pressure = 21955.6867 Pressure trial 5: scale=1.00125 Pressure = 8041.25354 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=1.00125 Pressure = 36173.0445 Pressure trial 2: scale=1.01125 Pressure = -22865.2271 Pressure trial 3: scale=1.00625 Pressure = 21346.4614 Pressure trial 4: scale=1.00875 Pressure = -11179.14798 Pressure trial 5: scale=1.0075 Pressure = -2434.483462 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 = 97906.264 Pressure trial 2: scale=1.0175 Pressure = 47584.1908 Pressure trial 3: scale=1.0275 Pressure = 7899.399538 Pressure trial 4: scale=1.0375 Pressure = -35160.5886 Pressure trial 5: scale=1.0325000000000002 Pressure = -10539.90231 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 6625.8545141818586 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=1.0325000000000002 Pressure = 31640.4072 Pressure trial 2: scale=1.0425000000000002 Pressure = 1247.9858 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 9766.1265273823192 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=1.0425000000000002 Pressure = 30552.4195 Pressure trial 2: scale=1.0525000000000002 Pressure = 1934.8703 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 3600 K: confirmed liquid. Fitting before further MD. 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 FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2891.4451080000003 14278.095287637309 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/1, step_param=1000 Pressure trial 1: scale=1.0425000000000002 Pressure = 10753.606438 Pressure trial 2: scale=1.0525000000000002 Pressure = -12863.560695 Pressure trial 3: scale=1.0475000000000003 Pressure = -4135.455091 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 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 === running MPFit === Melting temperature and std error: 3278.7642790000000 13784.606295408877 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/2, step_param=1100 Pressure trial 1: scale=1.0475000000000003 Pressure = 5767.24203 Pressure trial 2: scale=1.0575000000000003 Pressure = -27776.13641 Pressure trial 3: scale=1.0525000000000004 Pressure = -14136.05257 Pressure trial 4: scale=1.0475000000000005 Pressure = 3879.81559 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/3, step_param=1200 Pressure trial 1: scale=1.0475000000000005 Pressure = 385.060663 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0475000000000005 Pressure = 364.463004 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 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=1.0525000000000002 Pressure = 4511.53754 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0525000000000002 Pressure = 2031.81003 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=1.0525000000000002 Pressure = -879.4748 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 3} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3580.9031413758421 10260.654574338765 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 === 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=1.0525000000000002 Pressure = 7735.00278 Pressure trial 2: scale=1.0625000000000002 Pressure = -8926.623386 Pressure trial 3: scale=1.0575000000000003 Pressure = -4309.84703 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 14 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3579.7819168637184 10854.233732695571 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 4000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 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=1.0575000000000003 Pressure = -3132.470121 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=1.0575000000000003 Pressure = 335.112158 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=1.0575000000000003 Pressure = 3755.572467 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 4000, 4000, 4 Adaptive temp step = 100 4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3519.8975331542670 110.41578340913371 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 4000 0 4 4 current fit 1 3519.8975331542670 110.41578340913371 possibilities: current fit 0 3519.8975331542670 110.41578340913371 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 -9.690237 0.128231 997.234186 12.972849 1227.400719 0.00000020 up 0.00000000e+00 P1 (1) solid solid solid 1.85322943e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -9.617478 0.189061 1470.300740 13.144116 507.285828 0.00000126 up 2.73979326e-08 P1 (1) solid solid solid 0.00000000e+00 4.62199108e-08 Both original halves agree 11100 RESOLVED 2000/1 -9.454831 0.259996 2021.946305 13.506972 12968.724130 -0.00001931 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -9.333619 0.368992 2869.594160 13.855837 -78.474666 -0.00003481 down 6.50816272e-09 P1 (1) solid solid solid 1.01350385e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 3200/1 -9.043626 0.418364 3253.552190 14.695639 -7686.415475 -0.00001295 down 0.00000000e+00 P1 (1) solid solid solid 5.19242657e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 3200/2 -9.273700 0.417603 3247.630915 13.957875 5718.754769 -0.00002517 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21200 RESOLVED 3200/3 -9.155272 0.420175 3267.632350 14.586406 -27563.229400 -0.00004130 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 3200/4 -9.324023 0.415643 3232.390165 13.790528 11895.055880 -0.00002802 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED 3600/1 -8.595136 0.453452 3526.427455 15.733025 7140.533356 0.00001336 up 1.77086355e-05 P1 (1) liquid liquid liquid 2.22241773e-05 1.31930936e-05 Both original halves agree 21100 RESOLVED 3600/2 -8.523436 0.459883 3576.437230 16.028820 7972.667732 0.00000889 up 3.90812241e-05 P1 (1) liquid liquid liquid 3.53887552e-05 3.70890338e-05 Both original halves agree 41200 RESOLVED 3600/3 -9.004113 0.457916 3561.138325 14.899676 -18269.684080 -0.00000457 down 0.00000000e+00 P1 (1) solid solid solid 3.19844549e-08 0.00000000e+00 Both original halves agree 31300 RESOLVED 3600/4 -8.641872 0.457556 3558.341300 15.618862 13467.414194 0.00000381 up 3.71968773e-05 P1 (1) liquid liquid liquid 2.15922841e-05 5.28014704e-05 Both original halves agree 41400 RESOLVED 4000/1 -8.478724 0.502288 3906.212945 15.864822 19302.756277 0.00004468 up 4.43248547e-05 P1 (1) liquid liquid liquid 5.09990965e-05 3.76506128e-05 Both original halves agree 11100 RESOLVED 4000/2 -8.455040 0.513371 3992.403360 16.063230 14038.002892 0.00003826 up 7.13638684e-05 P1 (1) liquid liquid liquid 8.14226492e-05 6.13050877e-05 Both original halves agree 11200 RESOLVED 4000/3 -8.385877 0.515558 4009.411050 16.975574 1257.979204 0.00000984 up 8.67146126e-05 P1 (1) liquid liquid liquid 8.86957444e-05 8.33977536e-05 Both original halves agree 21300 RESOLVED 4000/4 -8.464634 0.502670 3909.186530 16.034451 20465.450565 0.00004232 up 1.03621320e-04 P1 (1) liquid liquid liquid 9.18980875e-05 9.44837703e-05 Both original halves agree 11400 RESOLVED 500/1 -9.756592 0.064195 499.233425 12.829891 574.292168 -0.00000005 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/2b401c9e-8c94-4655-90ea-3e5d1f6414a2/Nb4Zr12C16/Dir_lammps/cost_table.out Collected 59 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 59 Total wall time = 2:38:50 Total seconds = 9530 Total GPU hours = 2.65 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3519.897533154267 STD_LMP = 110.41578340913371 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.18344885 PBE_energy_eV_per_atom = -9.28410978 N_solid_PBE = 5 SEM_lammps_solid_PBE = 5.92199694e-02 eV/atom SEM_PBE_solid = 5.69302848e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.57100885 PBE_energy_eV_per_atom = -8.70575362 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 3.54906084e-02 eV/atom SEM_PBE_liquid = 3.62297091e-02 eV/atom DH_LMP_raw_PBE = 0.61244000 eV/atom DH_LMP_PBE = 0.61244000 eV/atom DH_PBE = 0.57835617 eV/atom STD_DH_LMP_PBE = 6.90404813e-02 eV/atom STD_DH_PBE = 6.74807317e-02 eV/atom COV_DH_PBE_LMP = 4.65199353e-03 (eV/atom)^2 Cp_solid_PBE = 5.00702799e-04 eV/atom/K Cp_liquid_PBE = 5.00702799e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.57835617 eV/atom MT_PBE = 3324.00634143 K STD_PBE = 107.12384853 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3519.897533154267 STD_LMP = 110.41578340913371 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.18344885 R2SCAN_energy_eV_per_atom = -16.91607690 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 5.92199694e-02 eV/atom SEM_R2SCAN_solid = 6.19670790e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.57100885 R2SCAN_energy_eV_per_atom = -16.28429448 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 3.54906084e-02 eV/atom SEM_R2SCAN_liquid = 3.94673352e-02 eV/atom DH_LMP_raw_R2SCAN = 0.61244000 eV/atom DH_LMP_R2SCAN = 0.61244000 eV/atom DH_R2SCAN = 0.63178242 eV/atom STD_DH_LMP_R2SCAN = 6.90404813e-02 eV/atom STD_DH_R2SCAN = 7.34682886e-02 eV/atom COV_DH_R2SCAN_LMP = 5.06442619e-03 (eV/atom)^2 Cp_solid_R2SCAN = 5.00702799e-04 eV/atom/K Cp_liquid_R2SCAN = 5.00702799e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 320.00 K DH_raw_R2SCAN = 0.63178242 eV/atom MT_R2SCAN = 3631.06488421 K STD_R2SCAN = 116.94600346 K === DFT corrections end ===