======================================================================================================= 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: -1.4638208700000011 -8.0883906999999997 8.2772571599999996 6.3404975400000012 -8.0883906999999997 -5.5179050299999997 9.7533533400000003 3.2353562800000000 5.5187042599999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.665 11.665 11.664 87.801 87.796 85.588 In UNIT-cell, number of atoms: 2 1 1 total: 4 Inverse Matrix is: -1.6949178090663115E-002 4.5191808652191405E-002 7.0606576403820717E-002 -5.6197267343360953E-002 -5.6197267343360960E-002 2.8098633671680480E-002 6.2900544802704420E-002 -4.6922879690659523E-002 3.9944162780112258E-002 In SUPER-cell, number of atoms: 66 33 33 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/d27d96cd-a4ce-4dfc-97c1-68f58459d754/Hf2CN/Dir_lammps ['Hf', 'C', 'N'] elements: ['Hf', 'C', 'N'] counts: [66, 33, 33] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = -5290.93725 Pressure trial 2: scale=0.995 Pressure = 24682.2128 Pressure trial 3: scale=0.9974999999999999 Pressure = 9505.80305 Pressure trial 4: scale=0.9999999999999999 Pressure = -5290.94489 Pressure trial 5: scale=0.9987499999999999 Pressure = 2085.74974 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 1000 Start running job (temp, id) 1000 1000 ... Pressure trial 1: scale=0.9987499999999999 Pressure = 24896.0853 Pressure trial 2: scale=1.0087499999999998 Pressure = -36180.9883 Pressure trial 3: scale=1.00375 Pressure = -6077.975295 Pressure trial 4: scale=0.9987499999999999 Pressure = 24896.1207 Pressure trial 5: scale=1.00125 Pressure = 8929.4002 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 1500 Start running job (temp, id) 1500 1000 ... Pressure trial 1: scale=1.00125 Pressure = 38221.0403 Pressure trial 2: scale=1.01125 Pressure = -22379.4623 Pressure trial 3: scale=1.00625 Pressure = 7340.187987 Pressure trial 4: scale=1.00875 Pressure = -7931.12659 Pressure trial 5: scale=1.0075 Pressure = -891.35645 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 2000 Start running job (temp, id) 2000 1000 ... Pressure trial 1: scale=1.0075 Pressure = 47708.6097 Pressure trial 2: scale=1.0175 Pressure = -9850.866418 Pressure trial 3: scale=1.0125000000000002 Pressure = 12479.14728 Pressure trial 4: scale=1.0150000000000001 Pressure = 5298.93269 Pressure trial 5: scale=1.0175 Pressure = -13302.47888 Production: extend in 10000-step blocks until resolved 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 = 6632.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6612.4955550813092 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=1.0175 Pressure = 118142.7844 Pressure trial 2: scale=1.0275 Pressure = 60804.6949 Pressure trial 3: scale=1.0375 Pressure = 29561.51779 Pressure trial 4: scale=1.0475 Pressure = -1495.74165 Production: extend in 10000-step blocks until resolved 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 = 9741.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9739.3250293834753 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=1.0475 Pressure = 46538.542 Pressure trial 2: scale=1.0575 Pressure = 16543.26493 Pressure trial 3: scale=1.0675000000000001 Pressure = -13850.8197 Pressure trial 4: scale=1.0625000000000002 Pressure = -3191.31931 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} 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 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12733.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12753.871401035343 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 Start running job (temp, id) 4400 1000 ... Pressure trial 1: scale=1.0625000000000002 Pressure = 24277.833342 Pressure trial 2: scale=1.0725000000000002 Pressure = -4215.69499 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid 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 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17760.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17694.474373299334 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 Start running job (temp, id) 4000 1000 ... Pressure trial 1: scale=1.0725000000000002 Pressure = -12778.15834 Pressure trial 2: scale=1.0675000000000003 Pressure = 3392.05323 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 7, '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 | 1 | 0 | 1 4000 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16715.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16707.748498960318 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 1 0 1 4400 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 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Pressure trial 1: scale=1.0675000000000003 Pressure = 1547.01917 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Start running job (temp, id) 4000 1200 ... Pressure trial 1: scale=1.0675000000000003 Pressure = 11835.98092 Pressure trial 2: scale=1.0775000000000003 Pressure = -9250.988645 Pressure trial 3: scale=1.0725000000000005 Pressure = -9706.80912 Pressure trial 4: scale=1.0675000000000006 Pressure = -4979.96832 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Start running job (temp, id) 4000 1300 ... Pressure trial 1: scale=1.0675000000000006 Pressure = -10289.988078 Pressure trial 2: scale=1.0625000000000007 Pressure = 10403.13082 Pressure trial 3: scale=1.0650000000000006 Pressure = 3932.3387 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Pressure trial 1: scale=1.0725000000000002 Pressure = 8291.79102 Pressure trial 2: scale=1.0825000000000002 Pressure = -24209.23138 Pressure trial 3: scale=1.0775000000000003 Pressure = -12522.62403 Pressure trial 4: scale=1.0725000000000005 Pressure = -6113.19949 Pressure trial 5: scale=1.0675000000000006 Pressure = 24513.2103 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Start running job (temp, id) 4400 1200 ... Pressure trial 1: scale=1.0675000000000006 Pressure = 27808.43137 Pressure trial 2: scale=1.0775000000000006 Pressure = -13548.345732 Pressure trial 3: scale=1.0725000000000007 Pressure = -1703.890269 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Start running job (temp, id) 4400 1300 ... Pressure trial 1: scale=1.0725000000000007 Pressure = 6972.89148 Pressure trial 2: scale=1.0825000000000007 Pressure = -19053.02229 Pressure trial 3: scale=1.0775000000000008 Pressure = -3635.00255 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 10, '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 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4198.96 K Uncertainty = 106.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4199.1579749498569 106.17547162995936 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 4 0 4 4400 0 4 4 current fit 1 4199.1579749498569 106.17547162995936 possibilities: current fit 0 4199.1579749498569 106.17547162995936 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 1000/1 -10.663056 0.128083 994.664385 12.428396 1826.965754 -0.00000011 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 1500/1 -10.596213 0.193239 1500.644975 12.601904 -1212.817760 0.00000036 up 7.56971460e-09 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 2000/1 -10.506847 0.258163 2004.831015 12.765994 3691.168666 -0.00000008 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 2800/1 -10.374601 0.360102 2796.465500 13.115616 -1965.659308 -0.00000042 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 3600/1 -10.143745 0.471479 3661.392945 13.922525 -35609.124550 -0.00004923 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 4000/1 -9.971526 0.533401 4142.259560 14.486739 -43524.020250 -0.00004236 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 4000/2 -10.148941 0.521016 4046.078940 13.645171 5199.436843 -0.00003373 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 4000/3 -10.107019 0.522641 4058.703520 13.802890 -4242.182985 -0.00002864 down 1.83412383e-07 P1 (1) solid solid solid 1.49568431e-07 0.00000000e+00 Both original halves agree 4000/4 -9.962744 0.535999 4162.435185 14.609460 -55109.502000 -0.00004399 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 4400/1 -9.299708 0.556196 4319.284085 16.070195 29013.538850 0.00004337 up 6.31626005e-05 P1 (1) liquid liquid liquid 5.52459204e-05 7.10792807e-05 Both original halves agree 4400/2 -9.334928 0.558724 4338.909310 15.989811 33931.821440 0.00004742 up 4.73437327e-05 P1 (1) liquid liquid liquid 4.84952150e-05 4.61922505e-05 Both original halves agree 4400/3 -9.339006 0.555419 4313.243180 16.110327 21600.367690 0.00003691 up 5.87063636e-05 P1 (1) liquid liquid liquid 3.51812742e-05 8.22314530e-05 Both original halves agree 4400/4 -9.333142 0.551441 4282.352470 15.987733 33648.473000 0.00003862 up 7.16042296e-05 P1 (1) liquid liquid liquid 5.64561284e-05 8.67523307e-05 Both original halves agree 500/1 -10.727082 0.064095 497.742122 12.290042 707.789821 0.00000007 up 1.39961755e-09 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree ====================================================================================================================================================== Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 10, '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 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4198.87 K Uncertainty = 106.42 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/d27d96cd-a4ce-4dfc-97c1-68f58459d754/Hf2CN/Dir_lammps/cost_table.out Collected 65 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 65 Total wall time = 2:24:43 Total seconds = 8683 Total GPU hours = 2.41 ==================================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 4198.870250589988 STD_LMP = 106.41532590638548 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 4198.870250589988 STD_LMP = 106.41532590638548 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end ===