======================================================================================================= 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: -6.0518539200000001 0.0000000000000000 12.915070840000000 9.0777808800000006 -10.482121720000000 3.2287677100000001 9.0777808799999988 10.482121720000000 3.2287677100000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.263 14.237 14.237 94.823 93.738 93.738 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -2.3605517374606901E-002 4.7211034749213801E-002 4.7211034749213801E-002 -2.4779225723469890E-018 -4.7700266544891831E-002 4.7700266544891838E-002 6.6367646586045131E-002 2.2122548862015048E-002 2.2122548862015048E-002 In SUPER-cell, number of atoms: 112 224 total: 336 POSCAR_STRCT atoms = 336 Accepted radius = 14 with 336 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/3f0d815b-a711-462b-9379-99e561e2c49c/TiB2/Dir_lammps ['Ti', 'B'] elements: ['Ti', 'B'] counts: [112, 224] solid atom IDs: 1:336 liquid atom IDs: 337:672 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 = 2877.262403 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 = 31936.2632 Pressure trial 2: scale=1.01 Pressure = -34242.5447 Pressure trial 3: scale=1.0050000000000001 Pressure = -2889.193214 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 = 29830.0447 Pressure trial 2: scale=1.0150000000000001 Pressure = -33647.1246 Pressure trial 3: scale=1.0100000000000002 Pressure = -2446.955672 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=1.0100000000000002 Pressure = 129306.86 Pressure trial 2: scale=1.0200000000000002 Pressure = 71318.0178 Pressure trial 3: scale=1.0300000000000002 Pressure = 23456.399988 Pressure trial 4: scale=1.0400000000000003 Pressure = -26286.61964 Pressure trial 5: scale=1.0350000000000004 Pressure = -283.970635 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 = 6606.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6621.2407978153997 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=1.0350000000000004 Pressure = 56391.3711 Pressure trial 2: scale=1.0450000000000004 Pressure = 14900.5354 Pressure trial 3: scale=1.0550000000000004 Pressure = -23375.90086 Pressure trial 4: scale=1.0500000000000005 Pressure = -6816.62975 Pressure trial 5: scale=1.0450000000000006 Pressure = 15388.38035 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 = 9726.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9749.0070725333426 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=1.0450000000000006 Pressure = 56679.87723 Pressure trial 2: scale=1.0550000000000006 Pressure = 16658.1088 Pressure trial 3: scale=1.0650000000000006 Pressure = -19076.26855 Pressure trial 4: scale=1.0600000000000007 Pressure = -5452.13001 Pressure trial 5: scale=1.0550000000000008 Pressure = 13942.61214 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 = 14325.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14245.272707571523 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=1.0450000000000006 Pressure = 36348.6276 Pressure trial 2: scale=1.0550000000000006 Pressure = -2349.31444 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 = 13778.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13762.838312608881 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=1.0550000000000006 Pressure = -5555.349719 Pressure trial 2: scale=1.0500000000000007 Pressure = 13987.9909 Pressure trial 3: scale=1.0525000000000007 Pressure = 3185.628766 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=1.0525000000000007 Pressure = 4377.09096 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=1.0525000000000007 Pressure = 10190.49785 Pressure trial 2: scale=1.0625000000000007 Pressure = -22364.81932 Pressure trial 3: scale=1.0575000000000008 Pressure = -9098.869857 Pressure trial 4: scale=1.0525000000000009 Pressure = 4344.23062 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=1.0550000000000008 Pressure = 14204.91767 Pressure trial 2: scale=1.0650000000000008 Pressure = -25985.73747 Pressure trial 3: scale=1.060000000000001 Pressure = -6705.23277 Pressure trial 4: scale=1.055000000000001 Pressure = 10923.77621 Pressure trial 5: scale=1.057500000000001 Pressure = 5970.12626 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=1.057500000000001 Pressure = 3005.41868 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=1.057500000000001 Pressure = 6974.51803 Pressure trial 2: scale=1.067500000000001 Pressure = -27166.05823 Pressure trial 3: scale=1.062500000000001 Pressure = -9985.1651 Pressure trial 4: scale=1.0575000000000012 Pressure = 1215.32222 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 = 3399.40 K Uncertainty = 107.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3398.6460783396733 107.81419166283870 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 3398.6460783396733 107.81419166283870 possibilities: current fit 0 3398.6460783396733 107.81419166283870 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 -8.008087 0.129473 1003.137213 8.811008 -1527.252972 -0.00000001 down 9.42978104e-09 P1 (1) solid solid solid 2.15847638e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -7.935536 0.192609 1492.306975 8.932182 59.145158 0.00000072 up 9.70577675e-09 P1 (1) solid solid solid 0.00000000e+00 2.27749927e-08 Both original halves agree 11100 RESOLVED 2000/1 -7.792853 0.260139 2015.521935 9.017660 29529.990450 -0.00001968 down 1.82399665e-07 P1 (1) solid solid solid 1.10030959e-07 2.54768371e-07 Both original halves agree 11100 RESOLVED 2800/1 -7.677010 0.358174 2775.080650 9.303981 12793.758390 -0.00001981 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21100 RESOLVED 3200/1 -7.624708 0.418977 3246.173920 9.460919 3273.713650 -0.00002786 down 0.00000000e+00 P1 (1) solid solid solid 1.38050015e-07 0.00000000e+00 Both original halves agree 21100 RESOLVED 3200/2 -7.664083 0.409772 3174.855700 9.396430 6188.765018 -0.00002101 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 31200 RESOLVED 3200/3 -7.608897 0.413691 3205.223135 9.439712 13207.648725 -0.00002732 down 1.81409199e-07 P1 (1) solid solid solid 1.81643143e-07 1.81175254e-07 Both original halves agree 21300 RESOLVED 3200/4 -7.551786 0.415623 3220.188780 9.594855 -1355.752880 -0.00002323 down 1.04422459e-06 P1 (1) solid solid solid 1.08245919e-07 1.98020326e-06 Both original halves agree 21400 RESOLVED 3600/1 -6.770030 0.459155 3557.470900 11.036559 22515.083210 0.00002089 up 9.03993912e-05 P1 (1) liquid liquid liquid 5.43981765e-05 1.26400606e-04 Both original halves agree 21100 RESOLVED 3600/2 -6.871165 0.458648 3553.546305 10.789335 28117.310400 0.00001404 up 6.10019301e-05 P1 (1) liquid liquid liquid 3.03070956e-05 9.16967645e-05 Both original halves agree 21200 RESOLVED 3600/3 -6.999543 0.461861 3578.435395 10.590908 10884.918134 0.00001925 up 7.12626150e-05 P1 (1) liquid liquid liquid 2.01718631e-05 1.22353367e-04 Both original halves agree 11300 RESOLVED 3600/4 -6.743624 0.463680 3592.533050 11.150910 17969.029370 0.00001388 up 1.23184763e-04 P1 (1) liquid liquid liquid 9.94980151e-05 1.46871511e-04 Both original halves agree 31400 RESOLVED 500/1 -8.076157 0.064428 499.178513 8.691434 -739.642429 0.00000013 up 1.25925375e-10 P1 (1) solid solid solid 0.00000000e+00 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 = 3399.17 K Uncertainty = 107.70 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/3f0d815b-a711-462b-9379-99e561e2c49c/TiB2/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 55 Total wall time = 6:31:39 Total seconds = 23499 Total GPU hours = 6.53 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3399.1748415119596 STD_LMP = 107.69733054970484 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.61272106 PBE_energy_eV_per_atom = -7.62841194 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.87890439e-02 eV/atom SEM_PBE_solid = 1.88346340e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.83502455 PBE_energy_eV_per_atom = -6.89137090 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 5.73142006e-02 eV/atom SEM_PBE_liquid = 5.56988566e-02 eV/atom DH_LMP_raw_PBE = 0.77769650 eV/atom DH_LMP_PBE = 0.77769650 eV/atom DH_PBE = 0.73704104 eV/atom STD_DH_LMP_PBE = 6.03153858e-02 eV/atom STD_DH_PBE = 5.87971604e-02 eV/atom COV_DH_PBE_LMP = 3.54386666e-03 (eV/atom)^2 DH_raw_PBE = 0.73704104 eV/atom MT_PBE = 3221.47695076 K STD_PBE = 102.75971458 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3399.1748415119596 STD_LMP = 107.69733054970484 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.61272106 R2SCAN_energy_eV_per_atom = -9.79467753 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.87890439e-02 eV/atom SEM_R2SCAN_solid = 1.98586278e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.83502455 R2SCAN_energy_eV_per_atom = -9.02501992 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 5.73142006e-02 eV/atom SEM_R2SCAN_liquid = 5.81281891e-02 eV/atom DH_LMP_raw_R2SCAN = 0.77769650 eV/atom DH_LMP_R2SCAN = 0.77769650 eV/atom DH_R2SCAN = 0.76965761 eV/atom STD_DH_LMP_R2SCAN = 6.03153858e-02 eV/atom STD_DH_R2SCAN = 6.14267976e-02 eV/atom COV_DH_R2SCAN_LMP = 3.70126009e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.76965761 eV/atom MT_R2SCAN = 3364.03823056 K STD_R2SCAN = 107.50984320 K === DFT corrections end ===