======================================================================================================= 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: 0.0000000000000000 8.3201420000000006 -8.3201420000000006 0.0000000000000000 8.3201420000000006 8.3201420000000006 12.480213000000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.766 11.766 12.480 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 3 total: 5 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.0126837578813739E-002 6.0095128184110315E-002 6.0095128184110315E-002 -0.0000000000000000 -6.0095128184110315E-002 6.0095128184110315E-002 0.0000000000000000 In SUPER-cell, number of atoms: 24 24 72 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/a3f8173c-1fcf-4ead-8f5c-06dcd5e24b99/CaZrO3/Dir_lammps ['Ca', 'Zr', 'O'] elements: ['Ca', 'Zr', 'O'] counts: [24, 24, 72] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -45657.8554 Pressure trial 2: scale=0.995 Pressure = -30329.1744 Pressure trial 3: scale=0.99 Pressure = -15113.66051 Pressure trial 4: scale=0.985 Pressure = 1609.293889 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=0.985 Pressure = 26020.7958 Pressure trial 2: scale=0.995 Pressure = -6158.25885 Pressure trial 3: scale=0.99 Pressure = 8171.30826 Pressure trial 4: scale=0.9924999999999999 Pressure = 1200.09584 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=0.9924999999999999 Pressure = 29765.11193 Pressure trial 2: scale=1.0025 Pressure = -646.572106 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=1.0025 Pressure = 40033.1202 Pressure trial 2: scale=1.0125 Pressure = 20891.89497 Pressure trial 3: scale=1.0225 Pressure = 3755.64108 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 6620.9839956820397 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=1.0225 Pressure = 29019.7554 Pressure trial 2: scale=1.0325 Pressure = 20119.5764 Pressure trial 3: scale=1.0425 Pressure = 8161.3628 Pressure trial 4: scale=1.0525 Pressure = -2281.48238 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 4, '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: 2050.4090095999995 10806.348800949672 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.0225 Pressure = 19257.2198 Pressure trial 2: scale=1.0325 Pressure = 9133.52946 Pressure trial 3: scale=1.0425 Pressure = -7569.16249 Pressure trial 4: scale=1.0375 Pressure = 11359.60037 Pressure trial 5: scale=1.04 Pressure = -5077.294559 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 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': 4, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2049.8939384000000 10866.178800125841 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/2, step_param=1100 Pressure trial 1: scale=1.0225 Pressure = 13859.37841 Pressure trial 2: scale=1.0325 Pressure = -12408.661918 Pressure trial 3: scale=1.0275 Pressure = 5524.35972 Pressure trial 4: scale=1.03 Pressure = -8988.729564 Pressure trial 5: scale=1.02875 Pressure = -2099.089845 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.02875 Pressure = -5847.111747 Pressure trial 2: scale=1.0237500000000002 Pressure = 7116.03533 Pressure trial 3: scale=1.02625 Pressure = -8096.5484 Pressure trial 4: scale=1.0250000000000001 Pressure = -5860.97152 Pressure trial 5: scale=1.0237500000000002 Pressure = 2194.22407 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0237500000000002 Pressure = -5952.503395 Pressure trial 2: scale=1.0187500000000003 Pressure = 12638.74501 Pressure trial 3: scale=1.0212500000000002 Pressure = 13327.776792 Pressure trial 4: scale=1.0237500000000002 Pressure = 8468.02642 Pressure trial 5: scale=1.02625 Pressure = -5506.817114 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.04 Pressure = -7347.619466 Pressure trial 2: scale=1.0350000000000001 Pressure = -1907.340053 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0350000000000001 Pressure = 7388.89038 Pressure trial 2: scale=1.0450000000000002 Pressure = -6437.541918 Pressure trial 3: scale=1.0400000000000003 Pressure = 3262.80972 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0400000000000003 Pressure = -4176.01238 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2373.1287594102000 9595.7222269819213 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.0525 Pressure = -4339.64306 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0525 Pressure = 3561.87376 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0525 Pressure = -10867.87028 Pressure trial 2: scale=1.0475 Pressure = 5841.8909 Pressure trial 3: scale=1.05 Pressure = 8071.69135 Pressure trial 4: scale=1.0525 Pressure = -8637.530516 Pressure trial 5: scale=1.05125 Pressure = 3333.19474 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2800, 2800, 4 Adaptive temp step = 100 2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 15 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2318.5001296936557 112.09511329646313 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 4 4 current fit 1 2318.5001296936557 112.09511329646313 possibilities: current fit 0 2318.5001296936557 112.09511329646313 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 -8.164902 0.127772 992.620610 14.002823 1859.625286 -0.00000083 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -8.069214 0.192278 1493.753190 14.255344 6270.274829 -0.00000002 down 8.21993094e-08 P1 (1) solid solid solid 9.36434468e-08 7.07551721e-08 Both original halves agree 11100 RESOLVED 2000/1 -7.963123 0.260427 2023.182750 14.918233 -4431.175267 -0.00000738 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/2 -7.940181 0.256981 1996.407225 15.083066 2002.213821 -0.00000575 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 2000/3 -7.932508 0.255414 1984.236785 15.337358 -18015.541985 -0.00000578 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 7.62312580e-08 Both original halves agree 11300 RESOLVED 2000/4 -7.945858 0.260279 2022.030085 15.123009 -12385.286095 -0.00000673 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 2400/1 -7.796745 0.311035 2416.341670 16.572134 1327.194685 0.00000485 up 1.67383090e-05 P1 (1) liquid liquid liquid 1.04756372e-05 2.30009807e-05 Both original halves agree 11100 RESOLVED 2400/2 -7.825710 0.309462 2404.122310 16.061589 -6899.837060 -0.00000070 down 7.81685995e-07 P1 (1) solid solid solid 0.00000000e+00 1.83667508e-06 Both original halves agree 11200 RESOLVED 2400/3 -7.745044 0.312665 2429.004490 17.767556 3480.842553 0.00000429 up 3.42464105e-05 P1 (1) liquid liquid liquid 2.72186549e-05 4.12741660e-05 Both original halves agree 21300 RESOLVED 2400/4 -7.768204 0.303606 2358.622750 16.816049 12426.797016 0.00000722 up 2.53485856e-05 P1 (1) liquid liquid liquid 1.64514782e-05 3.42456929e-05 Both original halves agree 11400 RESOLVED 2800/1 -7.692479 0.364506 2831.739160 17.598524 9615.803981 0.00000184 up 3.53262039e-05 P1 (1) liquid liquid liquid 4.12456201e-05 2.94067876e-05 Both original halves agree 11100 RESOLVED 2800/2 -7.676936 0.358391 2784.235990 17.904587 5039.124575 0.00000510 up 3.17228524e-05 P1 (1) liquid liquid liquid 3.82380007e-05 1.73421364e-05 Both original halves agree 11200 RESOLVED 2800/3 -7.677865 0.360757 2802.613355 17.766130 5083.798083 0.00000447 up 3.31252742e-05 P1 (1) liquid liquid liquid 2.53857617e-05 4.08647867e-05 Both original halves agree 11300 RESOLVED 2800/4 -7.686005 0.354885 2756.997880 17.797838 6633.895555 0.00000503 up 7.12417488e-05 P1 (1) liquid liquid liquid 7.74061524e-05 5.10733891e-05 Both original halves agree 11400 RESOLVED 500/1 -8.237691 0.063741 495.183998 13.728718 -783.860507 0.00000020 up 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 15 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/a3f8173c-1fcf-4ead-8f5c-06dcd5e24b99/CaZrO3/Dir_lammps/cost_table.out Collected 65 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 65 Total wall time = 2:53:36 Total seconds = 10416 Total GPU hours = 2.89 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2318.5001296936557 STD_LMP = 112.09511329646313 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.92321650 PBE_energy_eV_per_atom = -7.97225541 N_solid_PBE = 5 SEM_lammps_solid_PBE = 2.48436222e-02 eV/atom SEM_PBE_solid = 2.58972904e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.76688556 PBE_energy_eV_per_atom = -7.81528173 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 2.23763480e-02 eV/atom SEM_PBE_liquid = 2.11791548e-02 eV/atom DH_LMP_raw_PBE = 0.15633094 eV/atom DH_LMP_PBE = 0.15633094 eV/atom DH_PBE = 0.15697368 eV/atom STD_DH_LMP_PBE = 3.34351090e-02 eV/atom STD_DH_PBE = 3.34548389e-02 eV/atom COV_DH_PBE_LMP = 1.11710587e-03 (eV/atom)^2 Cp_solid_PBE = 3.07625781e-04 eV/atom/K Cp_liquid_PBE = 3.07625781e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.15697368 eV/atom MT_PBE = 2328.03234438 K STD_PBE = 115.39902049 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2318.5001296936557 STD_LMP = 112.09511329646313 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.92321650 R2SCAN_energy_eV_per_atom = -12.69472087 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 2.48436222e-02 eV/atom SEM_R2SCAN_solid = 3.03148044e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.76688556 R2SCAN_energy_eV_per_atom = -12.50767861 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 2.23763480e-02 eV/atom SEM_R2SCAN_liquid = 2.47590143e-02 eV/atom DH_LMP_raw_R2SCAN = 0.15633094 eV/atom DH_LMP_R2SCAN = 0.15633094 eV/atom DH_R2SCAN = 0.18704226 eV/atom STD_DH_LMP_R2SCAN = 3.34351090e-02 eV/atom STD_DH_R2SCAN = 3.91407225e-02 eV/atom COV_DH_R2SCAN_LMP = 1.30540283e-03 (eV/atom)^2 Cp_solid_R2SCAN = 3.07625781e-04 eV/atom/K Cp_liquid_R2SCAN = 3.07625781e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 320.00 K DH_raw_R2SCAN = 0.18704226 eV/atom MT_R2SCAN = 2773.97097894 K STD_R2SCAN = 140.97068871 K === DFT corrections end ===