======================================================================================================= 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: 7.0103580510269996 7.0103580510269996 0.0000000000000000 9.3471440680350000 -9.3471440680350000 0.0000000000000000 2.3367860170090000 -2.3367860170090000 -9.3471440680350000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.914 13.219 9.914 70.529 90.000 90.000 In UNIT-cell, number of atoms: 8 8 16 total: 32 Inverse Matrix is: 7.1323033197534219E-002 5.3492274898156389E-002 0.0000000000000000 7.1323033197534219E-002 -5.3492274898156389E-002 0.0000000000000000 0.0000000000000000 2.6746137449081053E-002 -0.10698454979631278 In SUPER-cell, number of atoms: 24 24 48 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/4dc025f6-9dee-49ce-b341-d60e26249232/Zr8Hf8C16/Dir_lammps ['Zr', 'Hf', 'C'] elements: ['Zr', 'Hf', 'C'] counts: [24, 24, 48] solid atom IDs: 1:96 liquid atom IDs: 97:192 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = -4117.88635 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 26152.3286 Pressure trial 2: scale=1.01 Pressure = -30823.58 Pressure trial 3: scale=1.0050000000000001 Pressure = -7097.337337 Pressure trial 4: scale=1.0000000000000002 Pressure = 21154.7516 Pressure trial 5: scale=1.0025000000000002 Pressure = 11435.04504 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.0025000000000002 Pressure = 37831.5392 Pressure trial 2: scale=1.0125000000000002 Pressure = -18898.4607 Pressure trial 3: scale=1.0075000000000003 Pressure = 2027.022134 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.0075000000000003 Pressure = 67731.2781 Pressure trial 2: scale=1.0175000000000003 Pressure = 40783.5571 Pressure trial 3: scale=1.0275000000000003 Pressure = -8760.05386 Pressure trial 4: scale=1.0225000000000004 Pressure = -42.627932 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6617.4795758003638 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 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0225000000000004 Pressure = 65691.4858 Pressure trial 2: scale=1.0325000000000004 Pressure = 36372.6965 Pressure trial 3: scale=1.0425000000000004 Pressure = 2906.5763 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2859.9890240000004 9722.3600654008023 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 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0425000000000004 Pressure = 36063.8833 Pressure trial 2: scale=1.0525000000000004 Pressure = -3038.35817 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3687.3237335999997 12743.933385881135 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/1, step_param=1000 Pressure trial 1: scale=1.0525000000000004 Pressure = 27133.4322 Pressure trial 2: scale=1.0625000000000004 Pressure = 2285.5301 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 3690.3093469999999 17714.092568069496 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/1, step_param=1000 Pressure trial 1: scale=1.0625000000000004 Pressure = -4883.458 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3712.0509952000002 17714.530905383028 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 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/2, step_param=1100 Pressure trial 1: scale=1.0525000000000004 Pressure = -1405.478685 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0525000000000004 Pressure = 1257.853552 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0525000000000004 Pressure = 1129.46656 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/2, step_param=1100 Pressure trial 1: scale=1.0625000000000004 Pressure = -12784.54841 Pressure trial 2: scale=1.0575000000000006 Pressure = 5005.511776 Pressure trial 3: scale=1.0600000000000005 Pressure = -7971.092473 Pressure trial 4: scale=1.0587500000000005 Pressure = -475.820702 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0587500000000005 Pressure = 3447.58123 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/4, step_param=1300 Pressure trial 1: scale=1.0587500000000005 Pressure = 4233.7112 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3797.7779437640620 105.41970106049629 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 3797.7779437640620 105.41970106049629 possibilities: current fit 0 3797.7779437640620 105.41970106049629 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 -9.956321 0.127601 992.331963 13.209641 1001.957386 0.00000045 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -9.906877 0.194223 1510.438950 13.338051 -81.493022 -0.00000019 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -9.777927 0.254821 1981.702245 13.561619 13671.946145 -0.00000071 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -9.622555 0.370201 2878.994030 14.052791 -1650.817082 -0.00004241 down 0.00000000e+00 P1 (1) solid solid solid 9.02075965e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/1 -9.332038 0.469814 3653.672195 15.066711 -24476.657730 -0.00003691 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/2 -9.320048 0.459939 3576.869405 15.084563 -27677.121250 -0.00003449 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 3600/3 -9.194319 0.470719 3660.710195 15.346431 -17897.782285 -0.00001568 down 1.33757009e-06 P1 (1) solid solid solid 0.00000000e+00 2.72606969e-06 Both original halves agree 11300 RESOLVED 3600/4 -9.460261 0.461796 3591.314260 14.710331 -31993.774500 -0.00005151 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.69897015e-08 Both original halves agree 11400 RESOLVED 4000/1 -8.617563 0.508259 3952.652675 17.259701 -3347.298880 0.00001220 up 9.28354514e-05 P1 (1) liquid liquid liquid 1.06479136e-04 7.91917663e-05 Both original halves agree 21100 RESOLVED 4000/2 -8.754105 0.498921 3880.027970 16.111388 19416.939310 0.00003581 up 4.77043235e-05 P1 (1) liquid liquid liquid 4.81955586e-05 4.72130884e-05 Both original halves agree 11200 RESOLVED 4000/3 -8.623459 0.504423 3922.813930 17.127834 -7684.675768 0.00002569 up 6.97417259e-05 P1 (1) liquid liquid liquid 7.12145400e-05 6.82689117e-05 Both original halves agree 21300 RESOLVED 4000/4 -8.662591 0.519244 4038.075915 16.978852 -1933.167475 0.00002163 up 8.62969383e-05 P1 (1) liquid liquid liquid 1.00367099e-04 7.22267777e-05 Both original halves agree 21400 RESOLVED 4400/1 -8.617302 0.562523 4374.651045 16.587326 17147.959035 0.00002698 up 8.43885068e-05 P1 (1) liquid liquid liquid 1.02368405e-04 6.31074722e-05 Both original halves agree 11100 RESOLVED 500/1 -10.039854 0.063944 497.285400 13.015029 1889.509322 0.00000005 up 0.00000000e+00 solid solid solid 0.00000000e+00 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 (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/4dc025f6-9dee-49ce-b341-d60e26249232/Zr8Hf8C16/Dir_lammps/cost_table.out Collected 44 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 44 Total wall time = 1:40:33 Total seconds = 6033 Total GPU hours = 1.68 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3797.777943764062 STD_LMP = 105.4197010604963 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.35848086 PBE_energy_eV_per_atom = -10.11915848 N_solid_PBE = 4 SEM_lammps_solid_PBE = 4.92681542e-02 eV/atom SEM_PBE_solid = 4.63387873e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.64983008 PBE_energy_eV_per_atom = -9.46494713 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 2.90502081e-02 eV/atom SEM_PBE_liquid = 2.83504703e-02 eV/atom DH_LMP_raw_PBE = 0.70865078 eV/atom DH_LMP_PBE = 0.70865078 eV/atom DH_PBE = 0.65421134 eV/atom STD_DH_LMP_PBE = 5.71949789e-02 eV/atom STD_DH_PBE = 5.43234054e-02 eV/atom COV_DH_PBE_LMP = 3.09739023e-03 (eV/atom)^2 DH_raw_PBE = 0.65421134 eV/atom MT_PBE = 3506.02789728 K STD_PBE = 100.24442334 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3797.777943764062 STD_LMP = 105.4197010604963 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.35848086 R2SCAN_energy_eV_per_atom = -22.94391245 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 4.92681542e-02 eV/atom SEM_R2SCAN_solid = 5.16045425e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.64983008 R2SCAN_energy_eV_per_atom = -22.21819740 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 2.90502081e-02 eV/atom SEM_R2SCAN_liquid = 3.02695489e-02 eV/atom DH_LMP_raw_R2SCAN = 0.70865078 eV/atom DH_LMP_R2SCAN = 0.70865078 eV/atom DH_R2SCAN = 0.72571505 eV/atom STD_DH_LMP_R2SCAN = 5.71949789e-02 eV/atom STD_DH_R2SCAN = 5.98270373e-02 eV/atom COV_DH_R2SCAN_LMP = 3.41145574e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.72571505 eV/atom MT_R2SCAN = 3889.22822937 K STD_R2SCAN = 110.94616887 K === DFT corrections end ===