======================================================================================================= 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: 11.967736240007000 -2.9919340600019999 2.9919340600019999 2.9919340600019999 -5.9838681200029988 -8.9758021800049992 2.9919340600019999 11.967736240007000 -2.9919340600009998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.694 11.195 12.694 104.595 93.185 79.107 In UNIT-cell, number of atoms: 12 4 16 total: 32 Inverse Matrix is: 7.3113242341933671E-002 1.5667123358989534E-002 2.6111872264979061E-002 -1.0444748905993022E-002 -2.6111872264973822E-002 6.7890867888942413E-002 3.1334246717975571E-002 -8.8780365700926706E-002 -3.6556621170965101E-002 In SUPER-cell, number of atoms: 24 8 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/987dd5c7-b836-4d3c-a38f-483bfd004b95/K12Li4Cl16/Dir_lammps ['K', 'Li', 'Cl'] elements: ['K', 'Li', 'Cl'] counts: [24, 8, 32] solid atom IDs: 1:64 liquid atom IDs: 65:128 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 = 23808.2237 Pressure trial 2: scale=1.01 Pressure = 18389.1014 Pressure trial 3: scale=1.02 Pressure = 13911.43636 Pressure trial 4: scale=1.03 Pressure = 10300.99294 Pressure trial 5: scale=1.04 Pressure = 6488.269573 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=1.04 Pressure = 16328.49077 Pressure trial 2: scale=1.05 Pressure = 13334.03121 Pressure trial 3: scale=1.06 Pressure = 9820.827988 Pressure trial 4: scale=1.07 Pressure = 7097.45609 Pressure trial 5: scale=1.08 Pressure = 4096.80484 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 3484.5624406582820 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=1.04 Pressure = 9751.69001 Pressure trial 2: scale=1.05 Pressure = 8019.840443 Pressure trial 3: scale=1.06 Pressure = 5028.96994 Pressure trial 4: scale=1.07 Pressure = 4369.018672 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 3483.8532638803504 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=1.07 Pressure = 5588.20171 Pressure trial 2: scale=1.08 Pressure = 4018.54007 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 3492.7266658110352 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=1.07 Pressure = 3592.22668 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 750/3, step_param=1200 Pressure trial 1: scale=1.07 Pressure = 4247.46829 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 750/4, step_param=1300 Pressure trial 1: scale=1.07 Pressure = 5434.24239 Pressure trial 2: scale=1.08 Pressure = 2625.8558 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 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=1.08 Pressure = 4193.425748 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=1.08 Pressure = 4796.16551 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 875/4, step_param=1300 Pressure trial 1: scale=1.08 Pressure = 3170.00325 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': 8, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 749.62853755200001 2084.6535149961796 500 1 0 1 750 1 3 4 875 0 4 4 1000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 625/1, step_param=1000 Pressure trial 1: scale=1.08 Pressure = -721.58572 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 625 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 625, 625, 1 Adaptive temp step = 100 625 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'liquid': 8, 'solid': 3} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 614.03240563247005 194.19453444527102 500 1 0 1 625 1 0 1 750 1 3 4 875 0 4 4 1000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 625/2, step_param=1100 Pressure trial 1: scale=1.08 Pressure = -322.200774 Production: at most 8 blocks of 10000 steps, including the first === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 724.5917161317049 STD_LMP = 33.296109569426015 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.34808836 PBE_energy_eV_per_atom = -3.32799354 N_solid_PBE = 5 SEM_lammps_solid_PBE = 4.52850072e-03 eV/atom SEM_PBE_solid = 4.48920746e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.29798771 PBE_energy_eV_per_atom = -3.27865706 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 3.83696863e-03 eV/atom SEM_PBE_liquid = 3.48820267e-03 eV/atom DH_LMP_raw_PBE = 0.05010065 eV/atom DH_LMP_PBE = 0.05010065 eV/atom DH_PBE = 0.04933647 eV/atom STD_DH_LMP_PBE = 5.93545676e-03 eV/atom STD_DH_PBE = 5.68511578e-03 eV/atom COV_DH_PBE_LMP = 3.34652853e-05 (eV/atom)^2 Cp_solid_PBE = 1.45111719e-04 eV/atom/K Cp_liquid_PBE = 1.45111719e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.04933647 eV/atom MT_PBE = 713.53961279 K STD_PBE = 34.57066763 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 724.5917161317049 STD_LMP = 33.296109569426015 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.34808836 R2SCAN_energy_eV_per_atom = -7.57903606 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 4.52850072e-03 eV/atom SEM_R2SCAN_solid = 5.26862707e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.29798771 R2SCAN_energy_eV_per_atom = -7.52258639 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 3.83696863e-03 eV/atom SEM_R2SCAN_liquid = 4.78673096e-03 eV/atom DH_LMP_raw_R2SCAN = 0.05010065 eV/atom DH_LMP_R2SCAN = 0.05010065 eV/atom DH_R2SCAN = 0.05644967 eV/atom STD_DH_LMP_R2SCAN = 5.93545676e-03 eV/atom STD_DH_R2SCAN = 7.11837232e-03 eV/atom COV_DH_R2SCAN_LMP = 4.20939448e-05 (eV/atom)^2 Cp_solid_R2SCAN = 1.45111719e-04 eV/atom/K Cp_liquid_R2SCAN = 1.45111719e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 100.00 K DH_raw_R2SCAN = 0.05644967 eV/atom MT_R2SCAN = 816.41579196 K STD_R2SCAN = 38.98919772 K === DFT corrections end ===