======================================================================================================= 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: -1.2275321000000048 -1.6069704799999998 13.862540450000001 10.533641369999998 -11.248793360000001 1.3411700000000000E-003 10.288134950000000 9.6418228799999994 2.7738492600000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.009 15.411 14.370 90.022 87.059 88.629 In UNIT-cell, number of atoms: 4 1 3 total: 8 Inverse Matrix is: -1.0077682294257536E-002 4.4590373544929361E-002 5.0342488753374673E-002 -9.4286207121335244E-003 -4.7143103560667636E-002 4.7143103560667622E-002 7.0151485569781125E-002 -1.5164219686864086E-003 9.9227552981627099E-003 In SUPER-cell, number of atoms: 132 33 99 total: 264 POSCAR_STRCT atoms = 264 Accepted radius = 14 with 264 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/03812ed1-1869-4bb7-9a9c-1cd7dabf7b3e/Hf4CN3/Dir_lammps ['Hf', 'C', 'N'] elements: ['Hf', 'C', 'N'] counts: [132, 33, 99] solid atom IDs: 1:264 liquid atom IDs: 265:528 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 = -5746.67471 Pressure trial 2: scale=0.995 Pressure = 25253.7337 Pressure trial 3: scale=0.9974999999999999 Pressure = 9502.15297 Pressure trial 4: scale=0.9999999999999999 Pressure = -5746.61248 Pressure trial 5: scale=0.9987499999999999 Pressure = 1789.244944 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 = 27574.4592 Pressure trial 2: scale=1.0087499999999998 Pressure = -35189.0081 Pressure trial 3: scale=1.00375 Pressure = -4905.06392 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 1500 Start running job (temp, id) 1500 1000 ... Pressure trial 1: scale=1.00375 Pressure = 25022.9401 Pressure trial 2: scale=1.01375 Pressure = -35432.9893 Pressure trial 3: scale=1.00875 Pressure = -6265.82337 Pressure trial 4: scale=1.0037500000000001 Pressure = 24832.7063 Pressure trial 5: scale=1.00625 Pressure = 9121.97814 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 2000 Start running job (temp, id) 2000 1000 ... Pressure trial 1: scale=1.00625 Pressure = 62088.4494 Pressure trial 2: scale=1.01625 Pressure = 2213.94126 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 = 6610.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6633.3155570934423 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=1.01625 Pressure = 142407.082 Pressure trial 2: scale=1.02625 Pressure = 87113.7045 Pressure trial 3: scale=1.0362500000000001 Pressure = 56454.6889 Pressure trial 4: scale=1.0462500000000001 Pressure = 8359.06642 Pressure trial 5: scale=1.0562500000000001 Pressure = -22612.52085 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 = 9735.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9725.3102540147902 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=1.0562500000000001 Pressure = 27407.8361 Pressure trial 2: scale=1.0662500000000001 Pressure = 810.68886 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 = 12782.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12742.928876263457 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=1.0662500000000001 Pressure = 37549.6006 Pressure trial 2: scale=1.0762500000000002 Pressure = 10297.67923 Pressure trial 3: scale=1.0862500000000002 Pressure = -13285.80928 Pressure trial 4: scale=1.0812500000000003 Pressure = 3895.92805 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 = 17715.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17725.378601683547 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=1.0812500000000003 Pressure = -17124.70475 Pressure trial 2: scale=1.0762500000000004 Pressure = -5851.41042 Pressure trial 3: scale=1.0712500000000005 Pressure = 537.07192 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 2} 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 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17711.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17739.423206345600 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 Start running job (temp, id) 3600 1100 ... Pressure trial 1: scale=1.0662500000000001 Pressure = 274.16544 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Start running job (temp, id) 3600 1200 ... Pressure trial 1: scale=1.0662500000000001 Pressure = 1225.002428 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Start running job (temp, id) 3600 1300 ... Pressure trial 1: scale=1.0662500000000001 Pressure = -10272.89542 Pressure trial 2: scale=1.0612500000000002 Pressure = 6995.705634 Pressure trial 3: scale=1.0637500000000002 Pressure = 2655.13604 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Pressure trial 1: scale=1.0712500000000005 Pressure = -5708.961203 Pressure trial 2: scale=1.0662500000000006 Pressure = 13610.83542 Pressure trial 3: scale=1.0687500000000005 Pressure = 6550.90625 Pressure trial 4: scale=1.0712500000000005 Pressure = 6738.54521 Pressure trial 5: scale=1.0737500000000004 Pressure = -1797.5761 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Start running job (temp, id) 4000 1200 ... Pressure trial 1: scale=1.0737500000000004 Pressure = -3709.036358 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Start running job (temp, id) 4000 1300 ... Pressure trial 1: scale=1.0737500000000004 Pressure = -1442.90248 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': 9, 'liquid': 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 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.69 K Uncertainty = 105.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3798.2960139740962 105.53712876063706 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 3798.2960139740962 105.53712876063706 possibilities: current fit 0 3798.2960139740962 105.53712876063706 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 -10.723703 0.128956 999.536243 12.241041 -2055.260460 0.00000014 up 0.00000000e+00 R-3m (166) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.660280 0.194058 1504.146025 12.367870 2959.747233 -0.00000085 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -10.565495 0.256944 1991.576720 12.554784 6854.591751 -0.00000336 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -10.390659 0.363563 2817.985935 12.993176 3594.817545 -0.00004041 down 2.39833967e-07 P1 (1) solid solid solid 3.69690980e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/1 -10.283782 0.464451 3599.967965 13.151277 25025.535600 -0.00002753 down 1.89911084e-07 P1 (1) solid solid solid 0.00000000e+00 5.19786659e-08 Both original halves agree 21100 RESOLVED 3600/2 -10.079954 0.472575 3662.936470 14.297920 -45423.431800 -0.00003054 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 3600/3 -10.283648 0.463398 3591.803795 13.181011 20772.515860 -0.00002678 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21300 RESOLVED 3600/4 -10.257829 0.467985 3627.361660 13.336758 6518.082999 -0.00002333 down 4.35258512e-07 P1 (1) solid solid solid 5.68193357e-08 8.13697687e-07 Both original halves agree 21400 RESOLVED 4000/1 -9.514583 0.512947 3975.859200 16.565135 13260.644082 0.00001722 up 6.17622121e-05 P1 (1) liquid liquid liquid 6.60245250e-05 5.74998993e-05 Both original halves agree 21100 RESOLVED 4000/2 -9.496775 0.511292 3963.029145 16.929706 5141.892354 0.00001307 up 6.74908796e-05 P1 (1) liquid liquid liquid 5.86991086e-05 7.62826505e-05 Both original halves agree 31200 RESOLVED 4000/3 -9.467218 0.518446 4018.485125 17.413378 -6190.645540 0.00001541 up 8.91723970e-05 P1 (1) liquid liquid liquid 8.86271736e-05 8.97176203e-05 Both original halves agree 31300 RESOLVED 4000/4 -9.477300 0.518071 4015.575165 17.089638 -951.539086 0.00000640 up 9.39659954e-05 P1 (1) liquid liquid liquid 9.06655373e-05 9.72664536e-05 Both original halves agree 51400 RESOLVED 4400/1 -9.467793 0.566451 4390.569270 16.330436 31353.471800 0.00002961 up 7.26167135e-05 P1 (1) liquid liquid liquid 7.04775330e-05 7.47558941e-05 Both original halves agree 11100 RESOLVED 500/1 -10.787285 0.064720 501.648668 12.075016 34.925765 -0.00000013 down 0.00000000e+00 P1 (1) solid solid solid 9.67359758e-10 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 (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 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.99 K Uncertainty = 105.37 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/03812ed1-1869-4bb7-9a9c-1cd7dabf7b3e/Hf4CN3/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 55 Total wall time = 3:57:38 Total seconds = 14258 Total GPU hours = 3.96 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3797.9868471524746 STD_LMP = 105.36767066886824 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.23096605 PBE_energy_eV_per_atom = -11.66119133 N_solid_PBE = 4 SEM_lammps_solid_PBE = 4.39930982e-02 eV/atom SEM_PBE_solid = 4.25301209e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.49928977 PBE_energy_eV_per_atom = -10.96637671 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.46317246e-02 eV/atom SEM_PBE_liquid = 1.32795172e-02 eV/atom DH_LMP_raw_PBE = 0.73167628 eV/atom DH_LMP_PBE = 0.73167628 eV/atom DH_PBE = 0.69481462 eV/atom STD_DH_LMP_PBE = 4.63624854e-02 eV/atom STD_DH_PBE = 4.45550980e-02 eV/atom COV_DH_PBE_LMP = 2.06339511e-03 (eV/atom)^2 DH_raw_PBE = 0.69481462 eV/atom MT_PBE = 3606.64525146 K STD_PBE = 100.68051765 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3797.9868471524746 STD_LMP = 105.36767066886824 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.23096605 R2SCAN_energy_eV_per_atom = -29.81422241 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 4.39930982e-02 eV/atom SEM_R2SCAN_solid = 4.81676465e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.49928977 R2SCAN_energy_eV_per_atom = -29.05825682 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.46317246e-02 eV/atom SEM_R2SCAN_liquid = 1.55699637e-02 eV/atom DH_LMP_raw_R2SCAN = 0.73167628 eV/atom DH_LMP_R2SCAN = 0.73167628 eV/atom DH_R2SCAN = 0.75596558 eV/atom STD_DH_LMP_R2SCAN = 4.63624854e-02 eV/atom STD_DH_R2SCAN = 5.06215955e-02 eV/atom COV_DH_R2SCAN_LMP = 2.34501108e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.75596558 eV/atom MT_R2SCAN = 3924.06782718 K STD_R2SCAN = 110.26612902 K === DFT corrections end ===