======================================================================================================= 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: 6.5955439999999985 4.6637540000000000 -8.5678669999999997 -6.5955440000000038 9.3275079999999999 0.0000000000000000 6.5955439999999985 4.6637540000000000 8.5678629999999991 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.775 11.424 11.775 90.000 93.372 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 5.0539160306292553E-002 -5.0539172103670808E-002 5.0539183901049056E-002 3.5736582109949004E-002 7.1473180903909875E-002 3.5736598793960926E-002 -5.8357595503663991E-002 0.0000000000000000 5.8357595503663991E-002 In SUPER-cell, number of atoms: 96 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/51ba0ae2-5c6e-4374-9c7a-1b8933456172/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [96] 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 = 20423.8692 Pressure trial 2: scale=1.01 Pressure = -239.06105 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 = 35740.8324 Pressure trial 2: scale=1.02 Pressure = 17245.9724 Pressure trial 3: scale=1.03 Pressure = 1436.111343 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 2 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 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: 511.99808600000000 3495.5443755140332 500 1 0 1 1000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 750/1, step_param=1000 Pressure trial 1: scale=1.01 Pressure = 20080.1013 Pressure trial 2: scale=1.02 Pressure = 1966.074679 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 3 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 762.45089599999994 3482.7519964249100 500 1 0 1 750 1 0 1 1000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 875/1, step_param=1000 Pressure trial 1: scale=1.02 Pressure = 12255.70008 Pressure trial 2: scale=1.03 Pressure = -2213.796748 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'liquid': 2, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 762.45089599999994 3496.7825878026315 500 1 0 1 750 1 0 1 875 0 1 1 1000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 750/2, step_param=1100 Pressure trial 1: scale=1.02 Pressure = 3755.76257 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 750/3, step_param=1200 Pressure trial 1: scale=1.02 Pressure = 847.86217 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 750/4, step_param=1300 Pressure trial 1: scale=1.02 Pressure = 3594.447772 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 875, 875, 4 Adaptive temp step = 100 875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 875/2, step_param=1100 Pressure trial 1: scale=1.03 Pressure = -2518.563843 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 875/3, step_param=1200 Pressure trial 1: scale=1.03 Pressure = -5059.48088 Pressure trial 2: scale=1.0250000000000001 Pressure = 2067.989172 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 875/4, step_param=1300 Pressure trial 1: scale=1.0250000000000001 Pressure = 3188.24303 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 4, 'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 868.21712400000001 2717.5624999478937 500 1 0 1 750 4 0 4 875 1 3 4 1000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/2, step_param=1100 Pressure trial 1: scale=1.03 Pressure = 5454.14125 Pressure trial 2: scale=1.04 Pressure = -8799.64348 Pressure trial 3: scale=1.0350000000000001 Pressure = -2922.294731 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/3, step_param=1200 Pressure trial 1: scale=1.0350000000000001 Pressure = -4677.526176 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/4, step_param=1300 Pressure trial 1: scale=1.0350000000000001 Pressure = -4606.149782 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1000, 1000, 4 Adaptive temp step = 100 1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'liquid': 7, 'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 849.47178201720283 36.775093988241991 500 1 0 1 750 4 0 4 875 1 3 4 1000 0 4 4 current fit 1 849.47178201720283 36.775093988241991 possibilities: current fit 0 849.47178201720283 36.775093988241991 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 -3.478261 0.126571 984.324482 19.481104 -5624.556878 0.00000418 up 5.56816585e-05 liquid liquid liquid 6.32502488e-05 4.81130683e-05 Both original halves agree 11100 RESOLVED 1000/2 -3.485857 0.130843 1017.543432 19.378491 -6072.861095 0.00000182 up 1.14688541e-04 liquid liquid liquid 1.20886548e-04 1.08490534e-04 Both original halves agree 11200 RESOLVED 1000/3 -3.482237 0.127393 990.713473 19.371731 -4077.758328 0.00000313 up 6.17735610e-05 liquid liquid liquid 6.01954344e-05 6.33516875e-05 Both original halves agree 11300 RESOLVED 1000/4 -3.485763 0.129852 1009.840569 19.333603 -3745.796593 0.00000236 up 5.27413657e-05 liquid liquid liquid 4.01825921e-05 6.53001392e-05 Both original halves agree 11400 RESOLVED 500/1 -3.670986 0.063078 490.544255 17.224998 -6196.058235 0.00000159 up 1.05173128e-07 solid solid solid 1.01690735e-07 1.08655521e-07 Both original halves agree 11100 RESOLVED 750/1 -3.641433 0.096811 752.886625 17.301430 4599.316581 -0.00000169 down 3.97792361e-08 solid solid solid 6.70217119e-08 1.25367603e-08 Both original halves agree 11100 RESOLVED 750/2 -3.634998 0.095339 741.434759 17.351708 4348.729205 -0.00001061 down 1.43479714e-07 solid solid solid 9.68434770e-08 1.90115950e-07 Both original halves agree 11200 RESOLVED 750/3 -3.639021 0.094733 736.725200 17.291163 5611.030497 -0.00000170 down 4.11208833e-08 solid solid solid 0.00000000e+00 9.19035258e-08 Both original halves agree 11300 RESOLVED 750/4 -3.644003 0.098451 765.638361 17.244322 5953.103055 -0.00000337 down 0.00000000e+00 solid solid solid 2.04975832e-08 0.00000000e+00 Both original halves agree 11400 RESOLVED 875/1 -3.519788 0.110608 860.182007 18.567569 7681.355004 0.00000642 up 3.78051154e-05 liquid liquid liquid 3.65958585e-05 3.90143722e-05 Both original halves agree 11100 RESOLVED 875/2 -3.508797 0.112913 878.107552 19.069761 -5908.045715 0.00000265 up 4.54640291e-05 liquid liquid liquid 5.79408581e-05 3.29872002e-05 Both original halves agree 11200 RESOLVED 875/3 -3.609606 0.113558 883.119861 17.734442 -1369.853307 -0.00001037 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 875/4 -3.508729 0.110935 862.727417 18.996688 -3559.764013 0.00000520 up 4.44683147e-05 liquid liquid liquid 5.16049290e-05 3.73317005e-05 Both original halves agree 11400 RESOLVED ====================================================================================================================================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 849.4717820172028 STD_LMP = 36.77509398824199 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.63669092 PBE_energy_eV_per_atom = -3.63242699 N_solid_PBE = 5 SEM_lammps_solid_PBE = 3.97260519e-03 eV/atom SEM_PBE_solid = 3.79581159e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.51097252 PBE_energy_eV_per_atom = -3.50414853 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 6.64722918e-04 eV/atom SEM_PBE_liquid = 9.07744309e-04 eV/atom DH_LMP_raw_PBE = 0.12571840 eV/atom DH_LMP_PBE = 0.12571840 eV/atom DH_PBE = 0.12827846 eV/atom STD_DH_LMP_PBE = 4.02783422e-03 eV/atom STD_DH_PBE = 3.90284324e-03 eV/atom COV_DH_PBE_LMP = 1.55837601e-05 (eV/atom)^2 Cp_solid_PBE = 1.52338333e-04 eV/atom/K Cp_liquid_PBE = 1.52338333e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.12827846 eV/atom MT_PBE = 866.76997011 K STD_PBE = 37.71867639 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 849.4717820172028 STD_LMP = 36.77509398824199 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.63669092 R2SCAN_energy_eV_per_atom = -6.59392487 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 3.97260519e-03 eV/atom SEM_R2SCAN_solid = 4.90114680e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.51097252 R2SCAN_energy_eV_per_atom = -6.43882666 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 6.64722918e-04 eV/atom SEM_R2SCAN_liquid = 1.63351680e-03 eV/atom DH_LMP_raw_R2SCAN = 0.12571840 eV/atom DH_LMP_R2SCAN = 0.12571840 eV/atom DH_R2SCAN = 0.15509821 eV/atom STD_DH_LMP_R2SCAN = 4.02783422e-03 eV/atom STD_DH_R2SCAN = 5.16619948e-03 eV/atom COV_DH_R2SCAN_LMP = 2.03585217e-05 (eV/atom)^2 Cp_solid_R2SCAN = 1.52338333e-04 eV/atom/K Cp_liquid_R2SCAN = 1.52338333e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 100.00 K DH_raw_R2SCAN = 0.15509821 eV/atom MT_R2SCAN = 1047.98941875 K STD_R2SCAN = 45.94393299 K === DFT corrections end ===