======================================================================================================= 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: -1.0100000000790033E-006 -9.0213786799999998 11.658991000000000 -10.416992510000000 -9.0213786799999998 -5.8294955000000002 10.416990490000000 -9.0213786799999998 -5.8294955000000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.742 14.963 14.963 88.246 86.512 86.512 In UNIT-cell, number of atoms: 3 3 total: 6 Inverse Matrix is: 0.0000000000000000 -4.7998503214675761E-002 4.7998503214675761E-002 -3.6949267418772559E-002 -3.6949262045038685E-002 -3.6949272792506434E-002 5.7180476995536474E-002 -2.8590238497768237E-002 -2.8590238497768237E-002 In SUPER-cell, number of atoms: 144 144 total: 288 POSCAR_STRCT atoms = 288 Accepted radius = 14 with 288 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/1e8a875b-f38b-4671-8d6b-63066317207c/Ta3N3/Dir_lammps ['Ta', 'N'] elements: ['Ta', 'N'] counts: [144, 144] solid atom IDs: 1:288 liquid atom IDs: 289:576 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 = -9990.70976 Pressure trial 2: scale=0.995 Pressure = 24383.9983 Pressure trial 3: scale=0.9974999999999999 Pressure = 6812.538674 Pressure trial 4: scale=0.9999999999999999 Pressure = -9990.67954 Pressure trial 5: scale=0.9987499999999999 Pressure = -1694.34059 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=0.9987499999999999 Pressure = 26434.1047 Pressure trial 2: scale=1.0087499999999998 Pressure = -45145.3523 Pressure trial 3: scale=1.00375 Pressure = -10649.87551 Pressure trial 4: scale=0.9987499999999999 Pressure = 26041.2092 Pressure trial 5: scale=1.00125 Pressure = 7641.7246 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=1.00125 Pressure = 78739.0372 Pressure trial 2: scale=1.01125 Pressure = 17471.21291 Pressure trial 3: scale=1.02125 Pressure = -38949.1095 Pressure trial 4: scale=1.01625 Pressure = -5237.15412 Pressure trial 5: scale=1.0112500000000002 Pressure = 19342.642993 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=1.0112500000000002 Pressure = 87606.7594 Pressure trial 2: scale=1.0212500000000002 Pressure = 25203.24438 Pressure trial 3: scale=1.0312500000000002 Pressure = -15013.263361 Pressure trial 4: scale=1.0262500000000003 Pressure = 6859.20985 Pressure trial 5: scale=1.0287500000000003 Pressure = -7308.81616 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 = 6607.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6632.5946056737812 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=1.0287500000000003 Pressure = 47266.2228 Pressure trial 2: scale=1.0387500000000003 Pressure = 3327.89579 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 4, '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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10834.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10783.100610569058 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 resolved; 0/5 attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.0287500000000003 Pressure = 25871.66248 Pressure trial 2: scale=1.0387500000000003 Pressure = -20592.70036 Pressure trial 3: scale=1.0337500000000004 Pressure = -860.516872 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2400 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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10432.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10421.345731603069 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.0337500000000004 Pressure = 7295.98799 Pressure trial 2: scale=1.0437500000000004 Pressure = -30604.7115 Pressure trial 3: scale=1.0387500000000005 Pressure = -8148.35003 Pressure trial 4: scale=1.0337500000000006 Pressure = 2297.80807 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0337500000000006 Pressure = -3160.52452 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0337500000000006 Pressure = 2111.918987 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 4/4 resolved; 4/8 attempts 2800, 2800, 4 Adaptive temp step = 100 2800 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.0387500000000003 Pressure = -1809.858399 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0387500000000003 Pressure = 10360.68683 Pressure trial 2: scale=1.0487500000000003 Pressure = -24386.60376 Pressure trial 3: scale=1.0437500000000004 Pressure = -9529.54404 Pressure trial 4: scale=1.0387500000000005 Pressure = 1076.29039 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0387500000000005 Pressure = 9333.49973 Pressure trial 2: scale=1.0487500000000005 Pressure = -22116.3771 Pressure trial 3: scale=1.0437500000000006 Pressure = -7631.89441 Pressure trial 4: scale=1.0387500000000007 Pressure = 1358.14063 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 4/4 resolved; 4/8 attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 8, '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 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.46 K Uncertainty = 108.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.3713078088758 109.39247715149894 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.3713078088758 109.39247715149894 possibilities: current fit 0 2598.3713078088758 109.39247715149894 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 -11.056402 0.128246 993.883193 11.852734 -1973.006592 0.00000031 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 9.51679984e-09 Both original halves agree 11100 RESOLVED 1500/1 -10.910212 0.195189 1512.676845 11.976760 16366.532000 -0.00000883 down 1.84886397e-09 P1 (1) solid solid solid 0.00000000e+00 8.65461778e-09 Both original halves agree 11100 RESOLVED 2000/1 -10.720823 0.260576 2019.409530 12.485802 8131.362941 -0.00000946 down 8.61002841e-07 P1 (1) solid solid solid 0.00000000e+00 1.73667844e-06 Both original halves agree 11100 RESOLVED 2400/1 -10.723551 0.312583 2422.450160 12.497049 -4533.968467 -0.00000603 down 7.72380505e-07 P1 (1) solid solid solid 5.32612115e-08 1.40783707e-06 Both original halves agree 31100 RESOLVED 2400/2 -10.634192 0.309128 2395.673890 12.794098 -14813.000525 -0.00000445 down 1.17116269e-06 P1 (1) solid solid solid 6.04194319e-09 2.33628343e-06 Both original halves agree 21200 RESOLVED 2400/3 -10.658053 0.309849 2401.265770 12.694294 -9340.962745 -0.00000538 down 6.30251998e-08 P1 (1) solid solid solid 0.00000000e+00 2.50968716e-07 Both original halves agree 21300 RESOLVED 2400/4 -10.614760 0.310702 2407.876270 12.797136 6096.831928 -0.00000873 down 1.52085954e-06 P1 (1) solid solid solid 0.00000000e+00 2.67484880e-06 Both original halves agree 11400 RESOLVED 2800/1 -10.280550 0.362856 2812.055360 14.422372 -11816.198928 0.00001027 up 2.01981639e-05 P1 (1) liquid liquid liquid 1.95656136e-05 2.08307143e-05 Both original halves agree 21100 RESOLVED 2800/2 -10.289800 0.360844 2796.463670 14.355761 -1890.771577 0.00000989 up 2.23311595e-05 P1 (1) liquid liquid liquid 2.53832909e-05 1.92790281e-05 Both original halves agree 21200 RESOLVED 2800/3 -10.276856 0.362299 2807.740445 14.447450 -2170.659231 0.00001106 up 2.17070328e-05 P1 (1) liquid liquid liquid 2.52427980e-05 1.81712676e-05 Both original halves agree 21300 RESOLVED 2800/4 -10.293333 0.363567 2817.572010 14.288902 1791.956333 0.00000400 up 3.24301134e-05 P1 (1) liquid liquid liquid 3.87287817e-05 2.61314451e-05 Both original halves agree 31400 RESOLVED 500/1 -11.126183 0.065047 504.103639 11.715078 995.195858 0.00000004 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 12 trajectories Wrote phase_pred.csv: {'solid': 8, '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 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.43 K Uncertainty = 108.71 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/1e8a875b-f38b-4671-8d6b-63066317207c/Ta3N3/Dir_lammps/cost_table.out Collected 52 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 52 Total wall time = 4:01:28 Total seconds = 14488 Total GPU hours = 4.02 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2598.433575118503 STD_LMP = 108.70931296464771 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.66302804 PBE_energy_eV_per_atom = -10.67292403 N_solid_PBE = 4 SEM_lammps_solid_PBE = 3.00009006e-02 eV/atom SEM_PBE_solid = 3.02473080e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.29266849 PBE_energy_eV_per_atom = -10.31982141 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 5.52068441e-03 eV/atom SEM_PBE_liquid = 7.40739819e-03 eV/atom DH_LMP_raw_PBE = 0.37035955 eV/atom DH_LMP_PBE = 0.37035955 eV/atom DH_PBE = 0.35310262 eV/atom STD_DH_LMP_PBE = 3.05046225e-02 eV/atom STD_DH_PBE = 3.11411173e-02 eV/atom COV_DH_PBE_LMP = 9.43962671e-04 (eV/atom)^2 DH_raw_PBE = 0.35310262 eV/atom MT_PBE = 2477.35939913 K STD_PBE = 107.29548002 K === R2SCAN correction === N rows with R2SCAN energy = 5 MT_LMP = 2598.433575118503 STD_LMP = 108.70931296464771 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.68365503 R2SCAN_energy_eV_per_atom = -29.60783511 N_solid_R2SCAN = 3 SEM_lammps_solid_R2SCAN = 3.08084745e-02 eV/atom SEM_R2SCAN_solid = 3.49156453e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.28999332 R2SCAN_energy_eV_per_atom = -29.21185353 N_liquid_R2SCAN = 2 SEM_lammps_liquid_R2SCAN = 1.26868924e-02 eV/atom SEM_R2SCAN_liquid = 1.98137252e-02 eV/atom DH_LMP_raw_R2SCAN = 0.39366172 eV/atom DH_LMP_R2SCAN = 0.39366172 eV/atom DH_R2SCAN = 0.39598158 eV/atom STD_DH_LMP_R2SCAN = 3.33184534e-02 eV/atom STD_DH_R2SCAN = 4.01458092e-02 eV/atom COV_DH_R2SCAN_LMP = 1.32698840e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.39598158 eV/atom MT_R2SCAN = 2613.74623493 K STD_R2SCAN = 121.66734188 K === DFT corrections end ===