======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 5.5212615999999999 0.0000000000000000 -12.750806030000000 11.962734139999998 -5.2054949199999996 4.7815522800000005 -4.6010496500000002 -13.013737299999999 -1.5938507800000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.895 13.895 13.895 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 2.6316294444272768E-002 6.1920692475831512E-002 -2.4768276990332603E-002 -1.0946101416026896E-003 -2.5176105548790833E-002 -6.6771434710026431E-002 -6.7031123524239164E-002 2.6812449409695668E-002 -1.0724979763878267E-002 In SUPER-cell, number of atoms: 117 117 total: 234 POSCAR_STRCT atoms = 234 Accepted radius = 14 with 234 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/652bdc11-82fc-44e7-b6eb-e30718959920/NbC/Dir_lammps ['Nb', 'C'] elements: ['Nb', 'C'] counts: [117, 117] solid atom IDs: 1:234 liquid atom IDs: 235:468 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Pressure trial 1: scale=1.0 Pressure = -11482.06625 Pressure trial 2: scale=0.995 Pressure = 22648.0869 Pressure trial 3: scale=0.9974999999999999 Pressure = 5366.983013 Pressure trial 4: scale=0.9999999999999999 Pressure = -11482.09288 Pressure trial 5: scale=0.9987499999999999 Pressure = -3098.036684 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1000 Start running job (temp, id) 1000 1000 ... Pressure trial 1: scale=0.9987499999999999 Pressure = 23282.8777 Pressure trial 2: scale=1.0087499999999998 Pressure = -46499.2857 Pressure trial 3: scale=1.00375 Pressure = -12056.338901 Pressure trial 4: scale=0.9987499999999999 Pressure = 23555.7821 Pressure trial 5: scale=1.00125 Pressure = 5854.52549 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1500 Start running job (temp, id) 1500 1000 ... Pressure trial 1: scale=1.00125 Pressure = 65327.5645 Pressure trial 2: scale=1.01125 Pressure = 1646.89947 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 Start running job (temp, id) 2000 1000 ... Pressure trial 1: scale=1.01125 Pressure = 94243.5847 Pressure trial 2: scale=1.02125 Pressure = 33959.0756 Pressure trial 3: scale=1.03125 Pressure = -12568.926299 Pressure trial 4: scale=1.02625 Pressure = 10601.73863 Pressure trial 5: scale=1.02875 Pressure = -843.07313 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 500, 500, 1 Adaptive temp step = 100 500 Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6636.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6637.0180849268227 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 Start running job (temp, id) 2800 1000 ... Pressure trial 1: scale=1.02875 Pressure = 46141.6807 Pressure trial 2: scale=1.03875 Pressure = -1698.52741 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9747.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9756.9887090316934 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 Start running job (temp, id) 3600 1000 ... Pressure trial 1: scale=1.03875 Pressure = 37202.0777 Pressure trial 2: scale=1.04875 Pressure = 2644.7851 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14264.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14292.403743727798 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 Start running job (temp, id) 3200 1000 ... Pressure trial 1: scale=1.03875 Pressure = 20442.3127 Pressure trial 2: scale=1.04875 Pressure = -19739.71706 Pressure trial 3: scale=1.0437500000000002 Pressure = 4628.409936 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 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 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13758.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13747.514822161591 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 Start running job (temp, id) 3200 1100 ... Pressure trial 1: scale=1.0437500000000002 Pressure = 3027.81312 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Start running job (temp, id) 3200 1200 ... Pressure trial 1: scale=1.0437500000000002 Pressure = 6868.304 Pressure trial 2: scale=1.0537500000000002 Pressure = -34597.430852 Pressure trial 3: scale=1.0487500000000003 Pressure = -16694.11921 Pressure trial 4: scale=1.0437500000000004 Pressure = 5644.832455 Pressure trial 5: scale=1.0462500000000003 Pressure = -9123.069722 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Start running job (temp, id) 3200 1300 ... Pressure trial 1: scale=1.0462500000000003 Pressure = -2789.420722 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Pressure trial 1: scale=1.04875 Pressure = -615.44911 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Start running job (temp, id) 3600 1200 ... Pressure trial 1: scale=1.04875 Pressure = 2319.96632 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Start running job (temp, id) 3600 1300 ... Pressure trial 1: scale=1.04875 Pressure = 3415.29202 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 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 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3398.53 K Uncertainty = 107.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3398.7058425426312 107.54109122950925 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 0 4 4 current fit 1 3398.7058425426312 107.54109122950925 possibilities: current fit 0 3398.7058425426312 107.54109122950925 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 -9.994806 0.129343 1002.780008 11.715486 -142.932748 -0.00000052 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -9.891742 0.193311 1498.721235 11.957347 -2968.267803 -0.00000136 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.26892305e-08 Both original halves agree 11100 RESOLVED 2000/1 -9.822641 0.259986 2015.645425 12.059956 7020.880394 -0.00001385 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21100 RESOLVED 2800/1 -9.611829 0.364070 2822.600095 12.647868 -16906.859490 -0.00003729 down 2.00199738e-08 P1 (1) solid solid solid 5.29219651e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 3200/1 -9.572390 0.417581 3237.464550 12.711427 -6175.979178 -0.00001830 down 3.61590951e-07 P1 (1) solid solid solid 9.48823084e-08 6.28299594e-07 Both original halves agree 21100 RESOLVED 3200/2 -9.620167 0.416327 3227.744055 12.505769 10761.791078 -0.00002296 down 7.99965176e-07 P1 (1) solid solid solid 0.00000000e+00 1.61377935e-06 Both original halves agree 21200 RESOLVED 3200/3 -9.537193 0.415194 3218.956875 12.779850 -5258.616176 -0.00002081 down 0.00000000e+00 P1 (1) solid solid solid 4.74687843e-08 0.00000000e+00 Both original halves agree 21300 RESOLVED 3200/4 -9.626294 0.413368 3204.802780 12.450558 18223.154235 -0.00002478 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED 3600/1 -8.881474 0.460552 3570.610980 14.153067 11717.750581 0.00001576 up 8.47275404e-05 P1 (1) liquid liquid liquid 5.88513811e-05 1.10603700e-04 Both original halves agree 21100 RESOLVED 3600/2 -8.843076 0.463411 3592.784015 14.396579 3604.257137 0.00001228 up 9.80514121e-05 P1 (1) liquid liquid liquid 9.56700643e-05 1.00432760e-04 Both original halves agree 31200 RESOLVED 3600/3 -9.010439 0.459955 3565.985640 13.941305 4611.277633 0.00000955 up 3.76070518e-05 P1 (1) liquid liquid liquid 1.52681691e-05 5.99459345e-05 Both original halves agree 21300 RESOLVED 3600/4 -8.853842 0.461093 3574.810040 14.347781 3527.481707 0.00000638 up 9.93543411e-05 P1 (1) liquid liquid liquid 9.73704571e-05 1.01338225e-04 Both original halves agree 51400 RESOLVED 500/1 -10.060258 0.064265 498.242685 11.575469 789.958074 -0.00000009 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 3.96263872e-09 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 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 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3398.79 K Uncertainty = 107.48 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/652bdc11-82fc-44e7-b6eb-e30718959920/NbC/Dir_lammps/cost_table.out Collected 47 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 47 Total wall time = 3:42:43 Total seconds = 13363 Total GPU hours = 3.71 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3398.791931678645 STD_LMP = 107.47904043535343 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.60249525 PBE_energy_eV_per_atom = -9.80231560 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.73156071e-02 eV/atom SEM_PBE_solid = 1.73007007e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.88063483 PBE_energy_eV_per_atom = -9.10360235 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 2.87700135e-02 eV/atom SEM_PBE_liquid = 2.84149117e-02 eV/atom DH_LMP_raw_PBE = 0.72186042 eV/atom DH_LMP_PBE = 0.72186042 eV/atom DH_PBE = 0.69871324 eV/atom STD_DH_LMP_PBE = 3.35789209e-02 eV/atom STD_DH_PBE = 3.32674233e-02 eV/atom COV_DH_PBE_LMP = 1.11699540e-03 (eV/atom)^2 DH_raw_PBE = 0.69871324 eV/atom MT_PBE = 3289.80628710 K STD_PBE = 104.11329153 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3398.791931678645 STD_LMP = 107.47904043535343 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.60249525 R2SCAN_energy_eV_per_atom = -17.55510091 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.73156071e-02 eV/atom SEM_R2SCAN_solid = 1.85029912e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.88063483 R2SCAN_energy_eV_per_atom = -16.80973883 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 2.87700135e-02 eV/atom SEM_R2SCAN_liquid = 3.02393935e-02 eV/atom DH_LMP_raw_R2SCAN = 0.72186042 eV/atom DH_LMP_R2SCAN = 0.72186042 eV/atom DH_R2SCAN = 0.74536208 eV/atom STD_DH_LMP_R2SCAN = 3.35789209e-02 eV/atom STD_DH_R2SCAN = 3.54511156e-02 eV/atom COV_DH_R2SCAN_LMP = 1.18978394e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.74536208 eV/atom MT_R2SCAN = 3509.44667072 K STD_R2SCAN = 111.16786136 K === DFT corrections end ===