======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 14.209552240000001 12.670104620000002 5.4863133099999999 0.0000000000000000 -4.7512805499999988 13.715783160000001 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.210 13.807 14.515 85.693 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 6.8631274151765495E-002 -2.7452509890881799E-002 -0.0000000000000000 2.3774540191768462E-002 6.3398889699767660E-002 7.0375194313652772E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 92 184 total: 276 POSCAR_STRCT atoms = 276 Accepted radius = 14 with 276 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/bb1939b0-3228-443d-aadb-6270f5e9e372/ZrB2/Dir_lammps ['Zr', 'B'] elements: ['Zr', 'B'] counts: [92, 184] solid atom IDs: 1:276 liquid atom IDs: 277:552 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = -1200.217976 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 resolved; 1/5 attempts 1000 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 23864.4998 Pressure trial 2: scale=1.01 Pressure = -36316.8273 Pressure trial 3: scale=1.0050000000000001 Pressure = -6539.311254 Pressure trial 4: scale=1.0000000000000002 Pressure = 23864.7631 Pressure trial 5: scale=1.0025000000000002 Pressure = 8550.6355 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 resolved; 1/5 attempts 1500 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.0025000000000002 Pressure = 40301.0244 Pressure trial 2: scale=1.0125000000000002 Pressure = -17461.82991 Pressure trial 3: scale=1.0075000000000003 Pressure = 9943.584314 Pressure trial 4: scale=1.0100000000000002 Pressure = -5322.818274 Pressure trial 5: scale=1.0087500000000003 Pressure = 2121.97475 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 resolved; 1/5 attempts 2000 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.0087500000000003 Pressure = 127117.075 Pressure trial 2: scale=1.0187500000000003 Pressure = 71770.7438 Pressure trial 3: scale=1.0287500000000003 Pressure = 25647.54147 Pressure trial 4: scale=1.0387500000000003 Pressure = -17919.16618 Pressure trial 5: scale=1.0337500000000004 Pressure = 3759.301299 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 resolved; 1/5 attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 resolved; 1/5 attempts 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 = 6617.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6624.3987930058975 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 resolved; 0/5 attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0337500000000004 Pressure = 62189.49494 Pressure trial 2: scale=1.0437500000000004 Pressure = 25164.8872 Pressure trial 3: scale=1.0537500000000004 Pressure = -10152.46053 Pressure trial 4: scale=1.0487500000000005 Pressure = 3922.455656 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 1/1 resolved; 1/5 attempts 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 = 9735.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9744.0154413835608 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 resolved; 0/5 attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0487500000000005 Pressure = 37944.0023 Pressure trial 2: scale=1.0587500000000005 Pressure = 7242.457267 Pressure trial 3: scale=1.0687500000000005 Pressure = -17009.992801 Pressure trial 4: scale=1.0637500000000006 Pressure = -4788.442028 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 1/1 resolved; 1/5 attempts 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 = 14308.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14255.124638159064 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 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 3200/1, step_param=1000 Pressure trial 1: scale=1.0487500000000005 Pressure = 22575.9399 Pressure trial 2: scale=1.0587500000000005 Pressure = -11331.05774 Pressure trial 3: scale=1.0537500000000006 Pressure = 7454.01291 Pressure trial 4: scale=1.0562500000000006 Pressure = 125.65235 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 1/1 resolved; 1/5 attempts 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 = 13749.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13766.388378286589 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 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 3200/2, step_param=1100 Pressure trial 1: scale=1.0562500000000006 Pressure = -3606.70136 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 3200/3, step_param=1200 Pressure trial 1: scale=1.0562500000000006 Pressure = -1718.43696 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0562500000000006 Pressure = 3354.26933 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 4/4 resolved; 4/8 attempts 3600, 3600, 4 Adaptive temp step = 100 3600 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 3600/2, step_param=1100 Pressure trial 1: scale=1.0637500000000006 Pressure = -8611.79601 Pressure trial 2: scale=1.0587500000000007 Pressure = 6827.1721 Pressure trial 3: scale=1.0612500000000007 Pressure = -3110.51546 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0612500000000007 Pressure = -1332.66474 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0612500000000007 Pressure = -3004.392678 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 4/4 resolved; 4/8 attempts 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 = 3398.75 K Uncertainty = 107.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3399.1181910107912 107.81841780583541 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 3399.1181910107912 107.81841780583541 possibilities: current fit 0 3399.1181910107912 107.81841780583541 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 -8.155570 0.129284 1001.996011 10.589069 3560.109886 -0.00000064 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -8.085476 0.194695 1508.963270 10.742201 669.602316 -0.00000090 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -7.882753 0.256567 1988.492685 11.152465 -2458.326410 -0.00001074 down 1.32231335e-09 P1 (1) solid solid solid 0.00000000e+00 4.11630511e-09 Both original halves agree 21100 RESOLVED 2800/1 -7.790873 0.362914 2812.722385 11.357003 -2575.353126 -0.00002254 down 6.44096792e-07 P1 (1) solid solid solid 0.00000000e+00 1.18943751e-06 Both original halves agree 21100 RESOLVED 3200/1 -7.780700 0.412602 3197.823575 11.298767 13034.578630 -0.00001178 down 1.04925081e-06 P1 (1) solid solid solid 0.00000000e+00 2.06920640e-06 Both original halves agree 41100 RESOLVED 3200/2 -7.739119 0.412498 3197.013645 11.383865 12945.174165 -0.00001021 down 2.96859845e-07 P1 (1) solid solid solid 4.56530055e-08 5.48066684e-07 Both original halves agree 41200 RESOLVED 3200/3 -7.798440 0.414045 3209.004815 11.250790 18629.039615 -0.00000855 down 3.27391536e-07 P1 (1) solid solid solid 1.38525183e-07 5.16257890e-07 Both original halves agree 61300 RESOLVED 3200/4 -7.758100 0.414905 3215.669235 11.377197 10484.601445 -0.00001683 down 0.00000000e+00 P1 (1) solid solid solid 6.98553942e-08 0.00000000e+00 Both original halves agree 31400 RESOLVED 3600/1 -7.095625 0.458320 3552.149675 13.170496 7325.966005 0.00000881 up 5.14803603e-05 P1 (1) liquid liquid liquid 1.91875366e-05 8.37731840e-05 Both original halves agree 21100 RESOLVED 3600/2 -6.952791 0.464610 3600.903030 13.626868 8486.752799 0.00002082 up 8.43755058e-05 P1 (1) liquid liquid liquid 7.61921559e-05 9.25588558e-05 Both original halves agree 21200 RESOLVED 3600/3 -7.187026 0.466686 3616.995710 12.941180 2396.530816 0.00000301 up 4.19910573e-05 P1 (1) liquid liquid liquid 1.74243682e-05 6.65577464e-05 Both original halves agree 31300 RESOLVED 3600/4 -6.928017 0.464527 3600.258720 13.971171 -8351.157560 0.00001136 up 1.09474732e-04 P1 (1) liquid liquid liquid 9.88233990e-05 1.20126065e-04 Both original halves agree 41400 RESOLVED 500/1 -8.222501 0.064405 499.160412 10.466786 1232.206967 0.00000007 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 4.44605983e-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 = 3398.89 K Uncertainty = 107.87 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/bb1939b0-3228-443d-aadb-6270f5e9e372/ZrB2/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 49 Total wall time = 5:42:36 Total seconds = 20556 Total GPU hours = 5.71 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3398.885446521621 STD_LMP = 107.86854165530009 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.76942314 PBE_energy_eV_per_atom = -7.80626450 N_solid_PBE = 4 SEM_lammps_solid_PBE = 5.26192752e-03 eV/atom SEM_PBE_solid = 5.73263049e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.02244248 PBE_energy_eV_per_atom = -7.08703631 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 6.52212939e-02 eV/atom SEM_PBE_liquid = 6.22602896e-02 eV/atom DH_LMP_raw_PBE = 0.74698066 eV/atom DH_LMP_PBE = 0.74698066 eV/atom DH_PBE = 0.71922819 eV/atom STD_DH_LMP_PBE = 6.54332106e-02 eV/atom STD_DH_PBE = 6.25236493e-02 eV/atom COV_DH_PBE_LMP = 4.09006684e-03 (eV/atom)^2 DH_raw_PBE = 0.71922819 eV/atom MT_PBE = 3272.60713060 K STD_PBE = 104.08623345 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3398.885446521621 STD_LMP = 107.86854165530009 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.76942314 R2SCAN_energy_eV_per_atom = -13.01490264 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 5.26192752e-03 eV/atom SEM_R2SCAN_solid = 5.96024381e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.02244248 R2SCAN_energy_eV_per_atom = -12.27004961 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 6.52212939e-02 eV/atom SEM_R2SCAN_liquid = 6.40560684e-02 eV/atom DH_LMP_raw_R2SCAN = 0.74698066 eV/atom DH_LMP_R2SCAN = 0.74698066 eV/atom DH_R2SCAN = 0.74485304 eV/atom STD_DH_LMP_R2SCAN = 6.54332106e-02 eV/atom STD_DH_R2SCAN = 6.43327631e-02 eV/atom COV_DH_R2SCAN_LMP = 4.20831351e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.74485304 eV/atom MT_R2SCAN = 3389.20439861 K STD_R2SCAN = 107.86885889 K === DFT corrections end ===