======================================================================================================= 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: 6.1890575499999994 10.003029240000000 7.6569708500000004 7.0732027999999989 -10.003029240000000 6.1255787200000000 10.609808279999999 0.0000000000000000 -9.1883701200000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.035 13.697 14.035 84.400 91.364 92.797 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.4273611244825482E-002 3.4273611244825482E-002 5.1410395941333349E-002 4.8470161769441501E-002 -5.1499555004074604E-002 6.0587500083169408E-003 3.9575728842195408E-002 3.9575728842195408E-002 -4.9469661052744258E-002 In SUPER-cell, number of atoms: 132 132 total: 264 POSCAR_STRCT atoms = 264 Accepted radius = 14 with 264 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/e6c404b9-cb30-4093-8299-cf5d119e93e2/TiC/Dir_lammps ['Ti', 'C'] elements: ['Ti', 'C'] counts: [132, 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 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = -2603.49112 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 = 34272.6477 Pressure trial 2: scale=1.01 Pressure = -31155.8056 Pressure trial 3: scale=1.0050000000000001 Pressure = 473.435532 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=1.0050000000000001 Pressure = 96736.6903 Pressure trial 2: scale=1.0150000000000001 Pressure = 37639.7423 Pressure trial 3: scale=1.0250000000000001 Pressure = -11658.86464 Pressure trial 4: scale=1.0200000000000002 Pressure = 5711.57338 Pressure trial 5: scale=1.0225000000000002 Pressure = 7225.240539 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=1.0225000000000002 Pressure = 54590.2819 Pressure trial 2: scale=1.0325000000000002 Pressure = 10603.26638 Pressure trial 3: scale=1.0425000000000002 Pressure = -24257.47444 Pressure trial 4: scale=1.0375000000000003 Pressure = -4929.617606 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 = 6633.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6619.6800516841704 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=1.0375000000000003 Pressure = 36244.1983 Pressure trial 2: scale=1.0475000000000003 Pressure = -1837.11608 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 = 9734.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9707.7262165263728 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=1.0475000000000003 Pressure = 33811.8855 Pressure trial 2: scale=1.0575000000000003 Pressure = 5931.89431 Pressure trial 3: scale=1.0675000000000003 Pressure = -19150.73065 Pressure trial 4: scale=1.0625000000000004 Pressure = -7424.581754 Pressure trial 5: scale=1.0575000000000006 Pressure = -2437.23885 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 = 14277.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14274.620609327687 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=1.0475000000000003 Pressure = 17386.8499 Pressure trial 2: scale=1.0575000000000003 Pressure = -12176.123951 Pressure trial 3: scale=1.0525000000000004 Pressure = -48.09983 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 = 13758.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13770.221231260082 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=1.0525000000000004 Pressure = -6281.970186 Pressure trial 2: scale=1.0475000000000005 Pressure = 12510.85763 Pressure trial 3: scale=1.0500000000000005 Pressure = 9565.74115 Pressure trial 4: scale=1.0525000000000004 Pressure = 9454.6207 Pressure trial 5: scale=1.0550000000000004 Pressure = -3137.41765 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=1.0550000000000004 Pressure = 1310.32338 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=1.0550000000000004 Pressure = -3054.35251 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=1.0575000000000006 Pressure = -963.884665 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=1.0575000000000006 Pressure = 2034.30335 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=1.0575000000000006 Pressure = 10319.05732 Pressure trial 2: scale=1.0675000000000006 Pressure = -16757.90419 Pressure trial 3: scale=1.0625000000000007 Pressure = -6039.087 Pressure trial 4: scale=1.0575000000000008 Pressure = 9806.0341 Pressure trial 5: scale=1.0600000000000007 Pressure = 3294.81574 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 = 3398.77 K Uncertainty = 107.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3399.2691017562215 107.91126913559233 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 3399.2691017562215 107.91126913559233 possibilities: current fit 0 3399.2691017562215 107.91126913559233 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 -9.224408 0.129735 1005.581770 10.512897 -3471.509270 -0.00000005 down 2.41366785e-09 P1 (1) solid solid solid 0.00000000e+00 1.96798066e-09 Both original halves agree 11100 RESOLVED 1500/1 -9.040942 0.194127 1504.678090 10.906829 6071.428942 -0.00001023 down 2.45698786e-07 P1 (1) solid solid solid 1.33671130e-08 4.78030458e-07 Both original halves agree 11100 RESOLVED 2000/1 -8.934625 0.260128 2016.260210 11.126105 6358.129848 -0.00002188 down 1.12810999e-06 P1 (1) solid solid solid 0.00000000e+00 2.26358591e-06 Both original halves agree 11100 RESOLVED 2800/1 -8.778641 0.371570 2880.048575 11.646479 -18896.890795 -0.00003063 down 1.36903004e-06 P1 (1) solid solid solid 0.00000000e+00 2.96293544e-06 Both original halves agree 11100 RESOLVED 3200/1 -8.812390 0.405855 3145.792370 11.314813 17966.525220 -0.00000967 down 0.00000000e+00 P1 (1) solid solid solid 9.20619076e-08 0.00000000e+00 Both original halves agree 41100 RESOLVED 3200/2 -8.774651 0.417717 3237.733195 11.547184 -2847.213553 -0.00000986 down 0.00000000e+00 P1 (1) solid solid solid 3.23629193e-07 0.00000000e+00 Both original halves agree 41200 RESOLVED 3200/3 -8.831444 0.414939 3216.197415 11.319595 9315.658070 -0.00001215 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 31300 RESOLVED 3200/4 -8.821550 0.413953 3208.560110 11.348542 10433.531946 -0.00000726 down 0.00000000e+00 P1 (1) solid solid solid 3.19763845e-08 0.00000000e+00 Both original halves agree 51400 RESOLVED 3600/1 -8.264916 0.459250 3559.654460 12.684426 8716.626283 0.00002112 up 4.98138658e-05 P1 (1) liquid liquid liquid 1.88132580e-05 8.08144736e-05 Both original halves agree 11100 RESOLVED 3600/2 -8.148644 0.451622 3500.531040 12.797163 19906.353807 0.00003556 up 7.70694485e-05 P1 (1) liquid liquid liquid 4.78177483e-05 1.06321149e-04 Both original halves agree 11200 RESOLVED 3600/3 -8.221255 0.452856 3510.091705 12.747071 9575.333306 0.00002414 up 5.88944350e-05 P1 (1) liquid liquid liquid 2.07670027e-05 9.70218674e-05 Both original halves agree 11300 RESOLVED 3600/4 -8.052242 0.462308 3583.353135 13.524091 1225.582353 0.00001776 up 1.28429587e-04 P1 (1) liquid liquid liquid 1.22802416e-04 1.34056759e-04 Both original halves agree 21400 RESOLVED 500/1 -9.291008 0.063797 494.492800 10.340291 1882.571929 0.00000008 up 1.08306212e-09 P1 (1) solid solid solid 3.55344490e-09 0.00000000e+00 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 = 3399.19 K Uncertainty = 107.80 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/e6c404b9-cb30-4093-8299-cf5d119e93e2/TiC/Dir_lammps/cost_table.out Collected 50 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 50 Total wall time = 4:42:28 Total seconds = 16948 Total GPU hours = 4.71 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3399.1897778449725 STD_LMP = 107.79739267504104 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.81187879 PBE_energy_eV_per_atom = -8.83762149 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.39675237e-02 eV/atom SEM_PBE_solid = 1.31978032e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.15115033 PBE_energy_eV_per_atom = -8.24829374 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 4.12248639e-02 eV/atom SEM_PBE_liquid = 3.78110235e-02 eV/atom DH_LMP_raw_PBE = 0.66072846 eV/atom DH_LMP_PBE = 0.66072846 eV/atom DH_PBE = 0.58932775 eV/atom STD_DH_LMP_PBE = 4.35267862e-02 eV/atom STD_DH_PBE = 4.00481649e-02 eV/atom COV_DH_PBE_LMP = 1.74286889e-03 (eV/atom)^2 DH_raw_PBE = 0.58932775 eV/atom MT_PBE = 3031.86101342 K STD_PBE = 96.42798152 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3399.1897778449725 STD_LMP = 107.79739267504104 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.81187879 R2SCAN_energy_eV_per_atom = -11.87822583 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.39675237e-02 eV/atom SEM_R2SCAN_solid = 1.42456414e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.15115033 R2SCAN_energy_eV_per_atom = -11.21675945 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 4.12248639e-02 eV/atom SEM_R2SCAN_liquid = 4.14265732e-02 eV/atom DH_LMP_raw_R2SCAN = 0.66072846 eV/atom DH_LMP_R2SCAN = 0.66072846 eV/atom DH_R2SCAN = 0.66146638 eV/atom STD_DH_LMP_R2SCAN = 4.35267862e-02 eV/atom STD_DH_R2SCAN = 4.38075253e-02 eV/atom COV_DH_R2SCAN_LMP = 1.90640305e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.66146638 eV/atom MT_R2SCAN = 3402.98608211 K STD_R2SCAN = 108.02199434 K === DFT corrections end ===