======================================================================================================= 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: 6.8567764561469993 6.8567764561469993 0.0000000000000000 9.1423686081949995 -9.1423686081949995 0.0000000000000000 2.2855921520489999 -2.2855921520489999 -9.1423686081949995 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.697 12.929 9.697 70.529 90.000 90.000 In UNIT-cell, number of atoms: 8 8 16 total: 32 Inverse Matrix is: 7.2920563066010025E-002 5.4690422299513500E-002 0.0000000000000000 7.2920563066010025E-002 -5.4690422299513500E-002 0.0000000000000000 0.0000000000000000 2.7345211149759741E-002 -0.10938084459902700 In SUPER-cell, number of atoms: 24 24 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/6cabb2be-389a-4cfe-acab-066905e8ab5b/Hf8Nb8C16/Dir_lammps ['Hf', 'Nb', 'C'] elements: ['Hf', 'Nb', 'C'] counts: [24, 24, 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 = -9274.05103 Pressure trial 2: scale=0.995 Pressure = 22429.512 Pressure trial 3: scale=0.9974999999999999 Pressure = 6268.106555 Pressure trial 4: scale=0.9999999999999999 Pressure = -9274.03334 Pressure trial 5: scale=0.9987499999999999 Pressure = -1601.583433 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 = 23546.2247 Pressure trial 2: scale=1.0087499999999998 Pressure = -42308.0242 Pressure trial 3: scale=1.00375 Pressure = -10028.819611 Pressure trial 4: scale=0.9987499999999999 Pressure = 23546.4047 Pressure trial 5: scale=1.00125 Pressure = 6430.6237 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 = 31629.918 Pressure trial 2: scale=1.01125 Pressure = -29272.8751 Pressure trial 3: scale=1.00625 Pressure = -2097.616855 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=1.00625 Pressure = 116210.8871 Pressure trial 2: scale=1.01625 Pressure = 51587.806 Pressure trial 3: scale=1.02625 Pressure = -5361.98793 Pressure trial 4: scale=1.0212500000000002 Pressure = 29150.15132 Pressure trial 5: scale=1.0237500000000002 Pressure = 9244.622805 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 6619.7430206456875 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=1.0237500000000002 Pressure = 77435.2439 Pressure trial 2: scale=1.0337500000000002 Pressure = 44067.7684 Pressure trial 3: scale=1.0437500000000002 Pressure = -6729.31592 Pressure trial 4: scale=1.0387500000000003 Pressure = 9794.4418 Pressure trial 5: scale=1.0412500000000002 Pressure = 4467.758114 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 9727.8210194734311 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=1.0412500000000002 Pressure = 31426.5247 Pressure trial 2: scale=1.0512500000000002 Pressure = 2467.883701 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 12787.219598622039 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=1.0512500000000002 Pressure = 34937.1254 Pressure trial 2: scale=1.0612500000000002 Pressure = 3348.86256 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 17738.948580633998 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=1.0612500000000002 Pressure = -14102.253601 Pressure trial 2: scale=1.0562500000000004 Pressure = 12706.2857 Pressure trial 3: scale=1.0587500000000003 Pressure = -14400.376513 Pressure trial 4: scale=1.0575000000000003 Pressure = -13189.004579 Pressure trial 5: scale=1.0562500000000004 Pressure = 4416.415482 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 17752.179163339184 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=1.0512500000000002 Pressure = 6959.67977 Pressure trial 2: scale=1.0612500000000002 Pressure = -29754.57976 Pressure trial 3: scale=1.0562500000000004 Pressure = -18970.10707 Pressure trial 4: scale=1.0512500000000005 Pressure = 450.52123 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=1.0512500000000005 Pressure = -734.242304 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=1.0512500000000005 Pressure = 1726.762557 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=1.0562500000000004 Pressure = 7816.674767 Pressure trial 2: scale=1.0662500000000004 Pressure = -20173.96263 Pressure trial 3: scale=1.0612500000000005 Pressure = -16040.170827 Pressure trial 4: scale=1.0562500000000006 Pressure = 869.00739 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=1.0562500000000006 Pressure = 2493.65133 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=1.0562500000000006 Pressure = 2684.299448 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: 3797.0910114201788 105.54243245322643 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 3797.0910114201788 105.54243245322643 possibilities: current fit 0 3797.0910114201788 105.54243245322643 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 -10.231461 0.130167 1012.289649 12.235106 -687.938245 -0.00000014 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.161612 0.192882 1500.010450 12.381485 -1344.452972 0.00000054 up 0.00000000e+00 solid solid solid 0.00000000e+00 1.84722747e-08 Both original halves agree 11100 RESOLVED 2000/1 -10.056126 0.259529 2018.314705 12.477056 27792.526455 -0.00001441 down 0.00000000e+00 P1 (1) solid solid solid 1.34314915e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -9.934037 0.363547 2827.249700 12.766115 17669.229060 -0.00003932 down 1.16327443e-07 P1 (1) solid solid solid 4.68615716e-08 1.26483013e-07 Both original halves agree 11100 RESOLVED 3600/1 -9.670577 0.468586 3644.116735 13.495043 -1585.194460 -0.00002818 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.81053985e-08 Both original halves agree 11100 RESOLVED 3600/2 -9.665308 0.472254 3672.647090 13.752753 -34685.369300 -0.00004312 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 3600/3 -9.759224 0.461620 3589.947525 13.120654 21609.917805 -0.00002934 down 0.00000000e+00 P1 (1) solid solid solid 5.73987479e-08 0.00000000e+00 Both original halves agree 21300 RESOLVED 3600/4 -9.820238 0.455478 3542.178020 12.926686 30850.696600 -0.00003376 down 5.25595711e-08 P1 (1) solid solid solid 0.00000000e+00 7.63572455e-08 Both original halves agree 21400 RESOLVED 4000/1 -8.892211 0.510708 3971.695350 15.782863 -5360.273949 0.00002326 up 8.25383465e-05 P1 (1) liquid liquid liquid 1.03332283e-04 5.62092515e-05 Both original halves agree 21100 RESOLVED 4000/2 -8.961299 0.515888 4011.978940 15.088760 14547.916470 0.00002874 up 7.08798571e-05 P1 (1) liquid liquid liquid 5.80583614e-05 5.64768246e-05 Both original halves agree 11200 RESOLVED 4000/3 -8.898727 0.510371 3969.073775 15.745183 -8964.588725 0.00002482 up 5.67970295e-05 P1 (1) liquid liquid liquid 6.71015944e-05 4.08920675e-05 Both original halves agree 21300 RESOLVED 4000/4 -8.932068 0.502139 3905.054235 15.093523 21778.666940 0.00004248 up 7.06600821e-05 P1 (1) liquid liquid liquid 6.69454044e-05 5.82045183e-05 Both original halves agree 11400 RESOLVED 4400/1 -8.879990 0.561428 4366.139670 15.343538 19907.341216 0.00003138 up 1.40070981e-04 P1 (1) liquid liquid liquid 1.59044253e-04 1.21097709e-04 Both original halves agree 11100 RESOLVED 500/1 -10.294734 0.063470 493.597481 12.093107 642.792402 0.00000030 up 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 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/6cabb2be-389a-4cfe-acab-066905e8ab5b/Hf8Nb8C16/Dir_lammps/cost_table.out Collected 58 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 58 Total wall time = 2:34:25 Total seconds = 9265 Total GPU hours = 2.57 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3797.091011420179 STD_LMP = 105.54243245322643 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.74679557 PBE_energy_eV_per_atom = -10.55507493 N_solid_PBE = 4 SEM_lammps_solid_PBE = 3.74715500e-02 eV/atom SEM_PBE_solid = 3.64494463e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.90607891 PBE_energy_eV_per_atom = -9.76388997 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 2.12745521e-02 eV/atom SEM_PBE_liquid = 1.79135592e-02 eV/atom DH_LMP_raw_PBE = 0.84071667 eV/atom DH_LMP_PBE = 0.84071667 eV/atom DH_PBE = 0.79118496 eV/atom STD_DH_LMP_PBE = 4.30897160e-02 eV/atom STD_DH_PBE = 4.06135167e-02 eV/atom COV_DH_PBE_LMP = 1.73905838e-03 (eV/atom)^2 DH_raw_PBE = 0.79118496 eV/atom MT_PBE = 3573.38141289 K STD_PBE = 101.42209046 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3797.091011420179 STD_LMP = 105.54243245322643 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.74679557 R2SCAN_energy_eV_per_atom = -23.47141800 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 3.74715500e-02 eV/atom SEM_R2SCAN_solid = 3.95413524e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.90607891 R2SCAN_energy_eV_per_atom = -22.60880206 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 2.12745521e-02 eV/atom SEM_R2SCAN_liquid = 2.05278506e-02 eV/atom DH_LMP_raw_R2SCAN = 0.84071667 eV/atom DH_LMP_R2SCAN = 0.84071667 eV/atom DH_R2SCAN = 0.86261594 eV/atom STD_DH_LMP_R2SCAN = 4.30897160e-02 eV/atom STD_DH_R2SCAN = 4.45523423e-02 eV/atom COV_DH_R2SCAN_LMP = 1.90889907e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.86261594 eV/atom MT_R2SCAN = 3895.99890906 K STD_R2SCAN = 110.37920089 K === DFT corrections end ===