======================================================================================================= 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: 4.5396376132220002 4.5396376132220002 -9.0792752264440004 -9.0792752264430003 -4.5396376132220002 -4.5396376132220002 -9.0792752264430003 9.0792752264440004 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.120 11.120 12.840 73.221 90.000 99.594 In UNIT-cell, number of atoms: 4 12 16 total: 32 Inverse Matrix is: 2.7535237534366427E-002 -5.5070475068732853E-002 -4.1302856301549638E-002 2.7535237534363394E-002 -5.5070475068726789E-002 6.8838093835909997E-002 -8.2605712603090187E-002 -5.5070475068729828E-002 1.3767618767180179E-002 In SUPER-cell, number of atoms: 16 48 64 total: 128 POSCAR_STRCT atoms = 128 Accepted radius = 11 with 128 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/09c4fe71-6684-4785-ac71-660d7566a827/Hf4Nb12C16/Dir_lammps ['Hf', 'Nb', 'C'] elements: ['Hf', 'Nb', 'C'] counts: [16, 48, 64] solid atom IDs: 1:128 liquid atom IDs: 129:256 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 = -9629.72641 Pressure trial 2: scale=0.995 Pressure = 22769.8445 Pressure trial 3: scale=0.9974999999999999 Pressure = 6306.9419 Pressure trial 4: scale=0.9999999999999999 Pressure = -9629.68674 Pressure trial 5: scale=0.9987499999999999 Pressure = -1742.287499 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=0.9987499999999999 Pressure = 24039.6308 Pressure trial 2: scale=1.0087499999999998 Pressure = -43729.2372 Pressure trial 3: scale=1.00375 Pressure = -10518.721111 Pressure trial 4: scale=0.9987499999999999 Pressure = 24039.5178 Pressure trial 5: scale=1.00125 Pressure = 6491.06537 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=1.00125 Pressure = 44341.1864 Pressure trial 2: scale=1.01125 Pressure = -33336.3763 Pressure trial 3: scale=1.00625 Pressure = 6267.367648 Pressure trial 4: scale=1.00875 Pressure = -11439.492767 Pressure trial 5: scale=1.0075 Pressure = -7788.67955 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=1.0075 Pressure = 105629.0546 Pressure trial 2: scale=1.0175 Pressure = 48521.78935 Pressure trial 3: scale=1.0275 Pressure = 9835.53951 Pressure trial 4: scale=1.0375 Pressure = -34648.38196 Pressure trial 5: scale=1.0325000000000002 Pressure = -21860.358667 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 6630.7818822377230 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=1.0325000000000002 Pressure = 31792.5925 Pressure trial 2: scale=1.0425000000000002 Pressure = -6695.111913 Pressure trial 3: scale=1.0375000000000003 Pressure = 11126.669238 Pressure trial 4: scale=1.0400000000000003 Pressure = -7232.982 Pressure trial 5: scale=1.0387500000000003 Pressure = 9849.16392 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 9734.3977929361190 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=1.0387500000000003 Pressure = 37787.624 Pressure trial 2: scale=1.0487500000000003 Pressure = 5442.06895 Pressure trial 3: scale=1.0587500000000003 Pressure = -26420.073 Pressure trial 4: scale=1.0537500000000004 Pressure = -4901.008546 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 12772.749531771382 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=1.0537500000000004 Pressure = 16761.597874 Pressure trial 2: scale=1.0637500000000004 Pressure = -8620.50457 Pressure trial 3: scale=1.0587500000000005 Pressure = 4525.26828 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 17739.084352646256 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=1.0587500000000005 Pressure = -11765.28929 Pressure trial 2: scale=1.0537500000000006 Pressure = -8014.17255 Pressure trial 3: scale=1.0487500000000007 Pressure = 24055.0155 Pressure trial 4: scale=1.0512500000000007 Pressure = 14323.75493 Pressure trial 5: scale=1.0537500000000006 Pressure = 3591.29855 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 17759.289660359344 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=1.0537500000000004 Pressure = -756.36603 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=1.0537500000000004 Pressure = -9092.14694 Pressure trial 2: scale=1.0487500000000005 Pressure = 2497.11081 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=1.0487500000000005 Pressure = 7404.0552 Pressure trial 2: scale=1.0587500000000005 Pressure = -15502.09431 Pressure trial 3: scale=1.0537500000000006 Pressure = -3666.91768 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=1.0537500000000006 Pressure = 3641.92956 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=1.0537500000000006 Pressure = 11059.7907 Pressure trial 2: scale=1.0637500000000006 Pressure = -24772.96073 Pressure trial 3: scale=1.0587500000000007 Pressure = -8649.69686 Pressure trial 4: scale=1.0537500000000009 Pressure = 9940.290289 Pressure trial 5: scale=1.0562500000000008 Pressure = 1952.47899 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=1.0562500000000008 Pressure = 3332.74582 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: 3797.9638055517603 105.40501087713724 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 3797.9638055517603 105.40501087713724 possibilities: current fit 0 3797.9638055517603 105.40501087713724 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 -10.121855 0.128764 1000.067211 11.965467 -734.905158 -0.00000048 down 0.00000000e+00 P1 (1) solid solid solid 9.08139272e-10 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.025663 0.193298 1501.281920 12.160613 2642.924961 -0.00000048 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -9.831558 0.255116 1981.403415 12.370808 29925.707400 -0.00000686 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -9.793149 0.366556 2846.920920 12.720259 -6643.211405 -0.00003970 down 3.93517578e-08 P1 (1) solid solid solid 2.18052495e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/1 -9.608176 0.470983 3657.975765 13.163879 -11058.873560 -0.00001438 down 1.55708329e-06 P1 (1) solid solid solid 0.00000000e+00 2.47697382e-06 Both original halves agree 31100 RESOLVED 3600/2 -9.306810 0.454021 3526.231785 13.801966 -621.732229 -0.00000572 down 3.75422873e-06 P1 (1) solid solid solid 0.00000000e+00 2.44478386e-06 Both original halves agree 11200 RESOLVED 3600/3 -9.702580 0.473032 3673.888365 12.820262 13418.551950 -0.00002156 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 31300 RESOLVED 3600/4 -9.556273 0.470075 3650.917385 13.389359 -26399.259695 -0.00001932 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED 4000/1 -8.958080 0.498470 3871.451715 14.363763 24527.075030 0.00004655 up 3.24272940e-05 P1 (1) liquid liquid liquid 1.96020472e-05 4.52525408e-05 Both original halves agree 11100 RESOLVED 4000/2 -8.983987 0.504490 3918.213205 14.438183 13455.450905 0.00003275 up 2.69030004e-05 P1 (1) liquid liquid liquid 1.10321642e-05 4.27738366e-05 Both original halves agree 11200 RESOLVED 4000/3 -8.858471 0.510754 3966.859005 14.882834 15915.919245 0.00002929 up 1.17855321e-04 P1 (1) liquid liquid liquid 8.53605133e-05 1.36036119e-04 Both original halves agree 11300 RESOLVED 4000/4 -8.940280 0.501644 3896.107235 14.506274 22305.476250 0.00003667 up 6.04939637e-05 P1 (1) liquid liquid liquid 4.00567079e-05 6.71737763e-05 Both original halves agree 11400 RESOLVED 4400/1 -8.766931 0.563346 4375.329225 15.170295 6543.381471 0.00002072 up 1.17254877e-04 P1 (1) liquid liquid liquid 6.63225993e-05 1.00721093e-04 Both original halves agree 11100 RESOLVED 500/1 -10.187538 0.064332 499.642134 11.818738 995.126123 -0.00000008 down 0.00000000e+00 P1 (1) 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/09c4fe71-6684-4785-ac71-660d7566a827/Hf4Nb12C16/Dir_lammps/cost_table.out Collected 64 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 64 Total wall time = 2:18:19 Total seconds = 8299 Total GPU hours = 2.31 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3797.9638055517603 STD_LMP = 105.40501087713724 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.64689323 PBE_energy_eV_per_atom = -10.15129223 N_solid_PBE = 3 SEM_lammps_solid_PBE = 4.30868727e-02 eV/atom SEM_PBE_solid = 4.29222398e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.98344266 PBE_energy_eV_per_atom = -9.52629337 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 7.53276581e-02 eV/atom SEM_PBE_liquid = 6.87816180e-02 eV/atom DH_LMP_raw_PBE = 0.66345057 eV/atom DH_LMP_PBE = 0.66345057 eV/atom DH_PBE = 0.62499885 eV/atom STD_DH_LMP_PBE = 8.67798056e-02 eV/atom STD_DH_PBE = 8.10754565e-02 eV/atom COV_DH_PBE_LMP = 7.02426873e-03 (eV/atom)^2 Cp_solid_PBE = 9.18267578e-04 eV/atom/K Cp_liquid_PBE = 9.18267578e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.62499885 eV/atom MT_PBE = 3577.84456193 K STD_PBE = 102.86489189 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3797.9638055517603 STD_LMP = 105.40501087713724 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.64689323 R2SCAN_energy_eV_per_atom = -20.48419878 N_solid_R2SCAN = 3 SEM_lammps_solid_R2SCAN = 4.30868727e-02 eV/atom SEM_R2SCAN_solid = 4.72228849e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.98344266 R2SCAN_energy_eV_per_atom = -19.80986969 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 7.53276581e-02 eV/atom SEM_R2SCAN_liquid = 7.46121751e-02 eV/atom DH_LMP_raw_R2SCAN = 0.66345057 eV/atom DH_LMP_R2SCAN = 0.66345057 eV/atom DH_R2SCAN = 0.67432910 eV/atom STD_DH_LMP_R2SCAN = 8.67798056e-02 eV/atom STD_DH_R2SCAN = 8.83004957e-02 eV/atom COV_DH_R2SCAN_LMP = 7.64983845e-03 (eV/atom)^2 Cp_solid_R2SCAN = 9.18267578e-04 eV/atom/K Cp_liquid_R2SCAN = 9.18267578e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 320.00 K DH_raw_R2SCAN = 0.67432910 eV/atom MT_R2SCAN = 3860.23858163 K STD_R2SCAN = 111.06140830 K === DFT corrections end ===