======================================================================================================= 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: -2.3868389500000013 4.7567650500000003 13.522568499999998 -9.5851137600000005 9.5135301000000005 -5.4102120999999999 -10.539849340000000 -9.5135301000000005 -1.1846999999999999E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.532 14.548 14.198 87.079 95.594 91.363 In UNIT-cell, number of atoms: 1 1 2 total: 4 Inverse Matrix is: -1.7257762595372594E-002 -4.3123626457588597E-002 -5.1752507755274894E-002 1.9111536927620781E-002 4.7778842319051953E-002 -4.7778842319051953E-002 6.4181550209076080E-002 -2.4418576882561206E-002 7.6721982219768396E-003 In SUPER-cell, number of atoms: 66 66 132 total: 264 POSCAR_STRCT atoms = 264 Accepted radius = 14 with 264 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/3744cfee-f635-45d5-ba04-4ecc772766d5/TaNbC2/Dir_lammps ['Ta', 'Nb', 'C'] elements: ['Ta', 'Nb', 'C'] counts: [66, 66, 132] 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 = -12509.50393 Pressure trial 2: scale=0.995 Pressure = 22815.7073 Pressure trial 3: scale=0.9974999999999999 Pressure = 4862.50961 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 1000 Start running job (temp, id) 1000 1000 ... Pressure trial 1: scale=0.9974999999999999 Pressure = 32617.7321 Pressure trial 2: scale=1.0074999999999998 Pressure = -41176.4775 Pressure trial 3: scale=1.0025 Pressure = -6173.24508 Pressure trial 4: scale=0.9974999999999999 Pressure = 32618.1507 Pressure trial 5: scale=0.9999999999999999 Pressure = 12701.41338 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 1500 Start running job (temp, id) 1500 1000 ... Pressure trial 1: scale=0.9999999999999999 Pressure = 53196.9115 Pressure trial 2: scale=1.0099999999999998 Pressure = -22145.2783 Pressure trial 3: scale=1.005 Pressure = 13684.301619 Pressure trial 4: scale=1.0074999999999998 Pressure = -4393.78711 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 2000 Start running job (temp, id) 2000 1000 ... Pressure trial 1: scale=1.0074999999999998 Pressure = 114847.2473 Pressure trial 2: scale=1.0174999999999998 Pressure = 52454.1059 Pressure trial 3: scale=1.0274999999999999 Pressure = 1244.55322 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 = 6612.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6621.6094082717636 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=1.0274999999999999 Pressure = 54901.10053 Pressure trial 2: scale=1.0374999999999999 Pressure = 3646.16072 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 = 9724.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9749.2892251768299 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=1.0374999999999999 Pressure = 43600.6384 Pressure trial 2: scale=1.0474999999999999 Pressure = 7584.6802 Pressure trial 3: scale=1.0574999999999999 Pressure = -37339.12702 Pressure trial 4: scale=1.0525 Pressure = -16769.72333 Pressure trial 5: scale=1.0475 Pressure = 1224.78271 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 = 12764.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12797.046039923145 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=1.0475 Pressure = 34740.3555 Pressure trial 2: scale=1.0575 Pressure = 3432.0809 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 = 17734.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17730.953396707846 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=1.0575 Pressure = -16104.15794 Pressure trial 2: scale=1.0525000000000002 Pressure = -905.307756 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 = 17703.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17735.034222629991 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=1.0475 Pressure = -354.76116 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Start running job (temp, id) 3600 1200 ... Pressure trial 1: scale=1.0475 Pressure = 3544.037 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Start running job (temp, id) 3600 1300 ... Pressure trial 1: scale=1.0475 Pressure = 3167.2361 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=1.0525000000000002 Pressure = -8507.67835 Pressure trial 2: scale=1.0475000000000003 Pressure = 16430.376379 Pressure trial 3: scale=1.0500000000000003 Pressure = 9421.988739 Pressure trial 4: scale=1.0525000000000002 Pressure = 7378.2605 Pressure trial 5: scale=1.0550000000000002 Pressure = -3511.40074 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Start running job (temp, id) 4000 1200 ... Pressure trial 1: scale=1.0550000000000002 Pressure = -10076.06581 Pressure trial 2: scale=1.0500000000000003 Pressure = 11128.79824 Pressure trial 3: scale=1.0525000000000002 Pressure = -3028.21384 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Start running job (temp, id) 4000 1300 ... Pressure trial 1: scale=1.0525000000000002 Pressure = 3255.434 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 = 3798.12 K Uncertainty = 105.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3797.6747703320457 105.74248620246668 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 3797.6747703320457 105.74248620246668 possibilities: current fit 0 3797.6747703320457 105.74248620246668 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 -10.496209 0.129338 1002.500744 11.618202 -931.826723 -0.00000038 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 1500/1 -10.414568 0.192163 1489.456680 11.798653 -3405.653816 0.00000054 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 2000/1 -10.265749 0.258513 2003.735690 11.974071 22829.326950 -0.00001929 down 2.80175431e-07 P1 (1) solid solid solid 4.88497056e-08 4.86695119e-07 Both original halves agree 2800/1 -10.111219 0.371692 2880.992125 12.486734 -11228.283255 -0.00003844 down 3.77933437e-07 P1 (1) solid solid solid 0.00000000e+00 8.89571345e-07 Both original halves agree 3600/1 -10.030966 0.467686 3625.041535 12.589203 2484.791735 -0.00000788 down 8.85354498e-09 P1 (1) solid solid solid 2.00316521e-08 0.00000000e+00 Both original halves agree 3600/2 -10.025009 0.466196 3613.493895 12.588564 8299.498975 -0.00000897 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 3600/3 -10.019628 0.461325 3575.738730 12.583297 9238.052096 -0.00001187 down 0.00000000e+00 P1 (1) solid solid solid 2.44887431e-08 0.00000000e+00 Both original halves agree 3600/4 -9.976423 0.466860 3618.640810 12.807790 -14827.953075 -0.00001397 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 4000/1 -9.386828 0.511709 3966.266425 13.936576 15618.680940 0.00002991 up 4.63837817e-05 P1 (1) liquid liquid liquid 1.42029765e-05 7.85645868e-05 Both original halves agree 4000/2 -9.406487 0.510900 3959.994180 13.906559 14728.434880 0.00002358 up 5.89305338e-05 P1 (1) liquid liquid liquid 2.40860198e-05 9.37750478e-05 Both original halves agree 4000/3 -9.198518 0.513800 3982.468845 14.794326 -9590.278027 0.00002396 up 1.28136720e-04 P1 (1) liquid liquid liquid 1.23591398e-04 1.28778459e-04 Both original halves agree 4000/4 -9.191052 0.512083 3969.161370 14.657620 2326.582305 0.00000057 up 9.56446313e-05 P1 (1) liquid liquid liquid 9.86079020e-05 9.21499362e-05 Both original halves agree 4400/1 -9.154949 0.560524 4344.633640 14.533036 13552.354010 0.00003510 up 8.46733057e-05 P1 (1) liquid liquid liquid 7.40401901e-05 9.53064212e-05 Both original halves agree 500/1 -10.562160 0.064962 503.518333 11.478015 1898.666062 -0.00000011 down 0.00000000e+00 P1 (1) solid solid solid 3.63592165e-09 0.00000000e+00 Both original halves agree ====================================================================================================================================================== 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 = 3797.75 K Uncertainty = 105.67 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/3744cfee-f635-45d5-ba04-4ecc772766d5/TaNbC2/Dir_lammps/cost_table.out Collected 52 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 52 Total wall time = 5:47:18 Total seconds = 20838 Total GPU hours = 5.79 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3797.753110130229 STD_LMP = 105.67435944397796 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.01950421 PBE_energy_eV_per_atom = -10.15475726 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.89125763e-02 eV/atom SEM_PBE_solid = 1.84724239e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.28824361 PBE_energy_eV_per_atom = -9.45364378 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 5.17158993e-02 eV/atom SEM_PBE_liquid = 5.09363679e-02 eV/atom DH_LMP_raw_PBE = 0.73126061 eV/atom DH_LMP_PBE = 0.73126061 eV/atom DH_PBE = 0.70111348 eV/atom STD_DH_LMP_PBE = 5.50655953e-02 eV/atom STD_DH_PBE = 5.41825066e-02 eV/atom COV_DH_PBE_LMP = 2.98274449e-03 (eV/atom)^2 DH_raw_PBE = 0.70111348 eV/atom MT_PBE = 3641.18600929 K STD_PBE = 101.78909893 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3797.753110130229 STD_LMP = 105.67435944397796 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.01950421 R2SCAN_energy_eV_per_atom = -23.43490597 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.89125763e-02 eV/atom SEM_R2SCAN_solid = 1.99472110e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.28824361 R2SCAN_energy_eV_per_atom = -22.68511108 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 5.17158993e-02 eV/atom SEM_R2SCAN_liquid = 5.39998202e-02 eV/atom DH_LMP_raw_R2SCAN = 0.73126061 eV/atom DH_LMP_R2SCAN = 0.73126061 eV/atom DH_R2SCAN = 0.74979488 eV/atom STD_DH_LMP_R2SCAN = 5.50655953e-02 eV/atom STD_DH_R2SCAN = 5.75662384e-02 eV/atom COV_DH_R2SCAN_LMP = 3.16968811e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.74979488 eV/atom MT_R2SCAN = 3894.00964656 K STD_R2SCAN = 108.56348456 K === DFT corrections end ===