======================================================================================================= 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: 10.388892850000000 7.3460536000000003 -5.9980228100000019 -6.9259286099999997 2.4486845200000000 -11.996059830000000 -6.0601874699999998 12.243422760000000 4.4985226899999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.067 14.067 14.383 84.899 90.000 84.784 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 5.5932926661787452E-002 -3.7722175993764449E-002 -2.6015320641081339E-002 3.6791226046678012E-002 3.6791387886955084E-003 5.8865943403278907E-002 -2.4782916685034923E-002 -6.0830794627215627E-002 2.7035908664119587E-002 In SUPER-cell, number of atoms: 148 148 total: 296 POSCAR_STRCT atoms = 296 Accepted radius = 14 with 296 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/2c297a89-80df-42aa-8dd2-367147a08cd5/TiN/Dir_lammps ['Ti', 'N'] elements: ['Ti', 'N'] counts: [148, 148] solid atom IDs: 1:296 liquid atom IDs: 297:592 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 = -4149.46719 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 = 28111.7284 Pressure trial 2: scale=1.01 Pressure = -37298.0663 Pressure trial 3: scale=1.0050000000000001 Pressure = -4599.059582 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 = 28915.841 Pressure trial 2: scale=1.0150000000000001 Pressure = -35306.9175 Pressure trial 3: scale=1.0100000000000002 Pressure = -3850.075398 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 = 36232.13129 Pressure trial 2: scale=1.0200000000000002 Pressure = -18989.02915 Pressure trial 3: scale=1.0150000000000003 Pressure = 4729.48113 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 = 6603.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6614.4277926441509 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=1.0150000000000003 Pressure = 191517.023 Pressure trial 2: scale=1.0250000000000004 Pressure = 136125.8573 Pressure trial 3: scale=1.0350000000000004 Pressure = 78842.8104 Pressure trial 4: scale=1.0450000000000004 Pressure = 50251.4705 Pressure trial 5: scale=1.0550000000000004 Pressure = 9364.31227 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 = 9742.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9737.7025273428044 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=1.0550000000000004 Pressure = 64836.0094 Pressure trial 2: scale=1.0650000000000004 Pressure = 28797.7714 Pressure trial 3: scale=1.0750000000000004 Pressure = 8622.27246 Pressure trial 4: scale=1.0850000000000004 Pressure = -15030.42218 Pressure trial 5: scale=1.0800000000000005 Pressure = -9825.41823 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} 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 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12726.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12767.725878286343 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 resolved; 0/5 attempts Starting NEW trajectory 4400/1, step_param=1000 Pressure trial 1: scale=1.0800000000000005 Pressure = 29381.2003 Pressure trial 2: scale=1.0900000000000005 Pressure = 11584.1706 Pressure trial 3: scale=1.1000000000000005 Pressure = 8620.54679 Pressure trial 4: scale=1.1100000000000005 Pressure = -5413.21852 Pressure trial 5: scale=1.1050000000000006 Pressure = 2360.46215 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 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 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17739.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17706.531189091045 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 resolved; 0/5 attempts Starting NEW trajectory 4000/1, step_param=1000 Pressure trial 1: scale=1.1050000000000006 Pressure = -9727.666864 Pressure trial 2: scale=1.1000000000000008 Pressure = -11995.80231 Pressure trial 3: scale=1.0950000000000009 Pressure = -4811.09296 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 2} 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 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17726.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17734.795173277475 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 resolved; 1/8 attempts Starting NEW trajectory 3600/2, step_param=1100 Pressure trial 1: scale=1.0800000000000005 Pressure = 1846.63497 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0800000000000005 Pressure = -1580.37945 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0800000000000005 Pressure = -206.980617 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 4/4 resolved; 4/8 attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 4000/2, step_param=1100 Pressure trial 1: scale=1.0950000000000009 Pressure = -17046.692141 Pressure trial 2: scale=1.090000000000001 Pressure = -6415.80339 Pressure trial 3: scale=1.085000000000001 Pressure = -2157.74349 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.085000000000001 Pressure = -3116.23676 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 4000/4, step_param=1300 Pressure trial 1: scale=1.085000000000001 Pressure = 7097.047346 Pressure trial 2: scale=1.095000000000001 Pressure = -9123.51664 Pressure trial 3: scale=1.0900000000000012 Pressure = -9009.748721 Pressure trial 4: scale=1.0850000000000013 Pressure = -488.78857 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 4/4 resolved; 4/8 attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 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 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.39 K Uncertainty = 105.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3797.1971606136844 105.98286667752718 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 3797.1971606136844 105.98286667752718 possibilities: current fit 0 3797.1971606136844 105.98286667752718 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 -9.702535 0.128979 999.516486 9.921400 -2134.906202 0.00000002 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -9.633910 0.193641 1500.605980 10.077469 -584.871423 -0.00000044 down 2.86048665e-09 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -9.548765 0.259107 2007.928385 10.263701 882.087882 -0.00000036 down 1.45336682e-08 P1 (1) solid solid solid 0.00000000e+00 3.70451217e-08 Both original halves agree 11100 RESOLVED 2800/1 -9.436788 0.363104 2813.847775 10.465640 16576.094120 -0.00002905 down 1.82803476e-07 P1 (1) solid solid solid 1.44485712e-07 2.16968696e-07 Both original halves agree 11100 RESOLVED 3600/1 -9.259099 0.467036 3619.264160 10.972799 -665.092535 -0.00002419 down 1.14985744e-07 P1 (1) solid solid solid 1.37785607e-07 9.21858804e-08 Both original halves agree 21100 RESOLVED 3600/2 -9.205625 0.467508 3622.921135 11.194135 -15183.828130 -0.00001985 down 1.51794504e-06 P1 (1) solid solid solid 0.00000000e+00 2.95639301e-06 Both original halves agree 21200 RESOLVED 3600/3 -9.258599 0.467295 3621.270305 10.889288 14777.469500 -0.00002454 down 2.49010915e-07 P1 (1) solid solid solid 2.41062604e-07 0.00000000e+00 Both original halves agree 21300 RESOLVED 3600/4 -9.263799 0.474132 3674.254160 10.956231 -1501.248081 -0.00002234 down 4.61964742e-07 P1 (1) solid solid solid 1.55268123e-07 7.68661361e-07 Both original halves agree 21400 RESOLVED 4000/1 -8.576708 0.513491 3979.260385 13.522444 24158.983715 0.00001144 up 1.14471998e-04 P1 (1) liquid liquid liquid 1.40243904e-04 8.87000912e-05 Both original halves agree 11100 RESOLVED 4000/2 -8.594382 0.515021 3991.115020 13.291052 32588.998650 0.00002121 up 1.27402085e-04 P1 (1) liquid liquid liquid 1.41187249e-04 1.13616920e-04 Both original halves agree 11200 RESOLVED 4000/3 -8.499368 0.512537 3971.864625 14.536846 -6164.042997 0.00000836 up 1.51916436e-04 P1 (1) liquid liquid liquid 1.44786311e-04 1.59046560e-04 Both original halves agree 31300 RESOLVED 4000/4 -8.519848 0.514234 3985.020875 14.325795 2681.208731 0.00001426 up 1.54482466e-04 P1 (1) liquid liquid liquid 1.66695304e-04 1.42269628e-04 Both original halves agree 21400 RESOLVED 4400/1 -8.463247 0.568665 4406.824495 14.078705 15162.874245 0.00000896 up 1.48892196e-04 P1 (1) liquid liquid liquid 1.54736823e-04 1.43047570e-04 Both original halves agree 11100 RESOLVED 500/1 -9.770166 0.065141 504.807517 9.752879 1838.133940 -0.00000011 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 (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 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.94 K Uncertainty = 105.54 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/2c297a89-80df-42aa-8dd2-367147a08cd5/TiN/Dir_lammps/cost_table.out Collected 53 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 53 Total wall time = 4:40:01 Total seconds = 16801 Total GPU hours = 4.67 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3797.9379608167355 STD_LMP = 105.54046829919207 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.25921508 PBE_energy_eV_per_atom = -9.33705746 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.17805381e-02 eV/atom SEM_PBE_solid = 1.12473445e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.54249573 PBE_energy_eV_per_atom = -8.67691564 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.40997096e-02 eV/atom SEM_PBE_liquid = 1.41447027e-02 eV/atom DH_LMP_raw_PBE = 0.71671934 eV/atom DH_LMP_PBE = 0.71671934 eV/atom DH_PBE = 0.66014182 eV/atom STD_DH_LMP_PBE = 1.83734289e-02 eV/atom STD_DH_PBE = 1.80713966e-02 eV/atom COV_DH_PBE_LMP = 3.30560095e-04 (eV/atom)^2 DH_raw_PBE = 0.66014182 eV/atom MT_PBE = 3498.13036587 K STD_PBE = 97.78989783 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3797.9379608167355 STD_LMP = 105.54046829919207 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.25921508 R2SCAN_energy_eV_per_atom = -12.47400087 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.17805381e-02 eV/atom SEM_R2SCAN_solid = 1.24335748e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.54249573 R2SCAN_energy_eV_per_atom = -11.75424066 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.40997096e-02 eV/atom SEM_R2SCAN_liquid = 1.61629894e-02 eV/atom DH_LMP_raw_R2SCAN = 0.71671934 eV/atom DH_LMP_R2SCAN = 0.71671934 eV/atom DH_R2SCAN = 0.71976021 eV/atom STD_DH_LMP_R2SCAN = 1.83734289e-02 eV/atom STD_DH_R2SCAN = 2.03920575e-02 eV/atom COV_DH_R2SCAN_LMP = 3.74123451e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.71976021 eV/atom MT_R2SCAN = 3814.05170960 K STD_R2SCAN = 106.63115472 K === DFT corrections end ===