======================================================================================================= 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 0.0000000000000000 -10.569342870000000 0.0000000000000000 10.569345869999999 0.0000000000000000 10.568803800000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.569 10.569 10.569 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 3 total: 4 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.4618087242758733E-002 0.0000000000000000 9.4613234565291054E-002 -0.0000000000000000 -9.4613261420291125E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 27 81 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/27f7333b-b6da-47f3-ab7b-594fd6e4f629/AlNi3/Dir_lammps ['Al', 'Ni'] elements: ['Al', 'Ni'] counts: [27, 81] solid atom IDs: 1:108 liquid atom IDs: 109:216 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 = 16076.57582 Pressure trial 2: scale=1.01 Pressure = -26548.9893 Pressure trial 3: scale=1.0050000000000001 Pressure = -6224.87839 Pressure trial 4: scale=1.0000000000000002 Pressure = 16076.57701 Pressure trial 5: scale=1.0025000000000002 Pressure = 4631.185572 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=1.0025000000000002 Pressure = 44231.2349 Pressure trial 2: scale=1.0125000000000002 Pressure = -280.065826 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=1.0125000000000002 Pressure = 55917.7235 Pressure trial 2: scale=1.0225000000000002 Pressure = 19567.9292 Pressure trial 3: scale=1.0325000000000002 Pressure = -11561.25124 Pressure trial 4: scale=1.0275000000000003 Pressure = 1972.846973 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=1.0275000000000003 Pressure = 41157.7817 Pressure trial 2: scale=1.0375000000000003 Pressure = 9907.73952 Pressure trial 3: scale=1.0475000000000003 Pressure = -25785.1945 Pressure trial 4: scale=1.0425000000000004 Pressure = -3053.15386 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 3, '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: 1514.7393730000001 7242.1035962330716 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/1, step_param=1000 Pressure trial 1: scale=1.0425000000000004 Pressure = -18799.867109 Pressure trial 2: scale=1.0375000000000005 Pressure = -4221.97194 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 3, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1539.1992590000000 7289.5908614179289 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1625/1, step_param=1000 Pressure trial 1: scale=1.0275000000000003 Pressure = 20201.571 Pressure trial 2: scale=1.0375000000000003 Pressure = -13709.488819 Pressure trial 3: scale=1.0325000000000004 Pressure = 2469.436703 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1625 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: 1655.4482070000001 7016.3250538170296 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1625/2, step_param=1100 Pressure trial 1: scale=1.0325000000000004 Pressure = 4820.346893 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1625 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1625/3, step_param=1200 Pressure trial 1: scale=1.0325000000000004 Pressure = -1088.533051 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1625 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1625/4, step_param=1300 Pressure trial 1: scale=1.0325000000000004 Pressure = 1946.433726 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1625 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1750, 1750, 4 Adaptive temp step = 100 1750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/2, step_param=1100 Pressure trial 1: scale=1.0375000000000005 Pressure = -1318.90062 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/3, step_param=1200 Pressure trial 1: scale=1.0375000000000005 Pressure = -5199.479243 Pressure trial 2: scale=1.0325000000000006 Pressure = 11663.105708 Pressure trial 3: scale=1.0350000000000006 Pressure = 5613.255527 Pressure trial 4: scale=1.0375000000000005 Pressure = -6232.867335 Pressure trial 5: scale=1.0362500000000006 Pressure = -1614.64989 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/4, step_param=1300 Pressure trial 1: scale=1.0362500000000006 Pressure = -9242.529848 Pressure trial 2: scale=1.0312500000000007 Pressure = 15909.6748 Pressure trial 3: scale=1.0337500000000006 Pressure = 859.70089 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1750 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: 1746.1089854639999 6034.6955036432464 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 1 3 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/1, step_param=1000 Pressure trial 1: scale=1.0425000000000004 Pressure = -13750.220659 Pressure trial 2: scale=1.0375000000000005 Pressure = 1527.171673 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1875, 1875, 1 Adaptive temp step = 100 1875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1745.4144292456845 94.290394938255261 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 1 3 4 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/2, step_param=1100 Pressure trial 1: scale=1.0375000000000005 Pressure = 3781.625708 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/3, step_param=1200 Pressure trial 1: scale=1.0375000000000005 Pressure = 5407.37388 Pressure trial 2: scale=1.0475000000000005 Pressure = -18908.45344 Pressure trial 3: scale=1.0425000000000006 Pressure = -7840.43406 Pressure trial 4: scale=1.0375000000000008 Pressure = 4652.793526 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/4, step_param=1300 Pressure trial 1: scale=1.0375000000000008 Pressure = 7986.73824 Pressure trial 2: scale=1.0475000000000008 Pressure = -25979.4902 Pressure trial 3: scale=1.0425000000000009 Pressure = -5058.673 Pressure trial 2: scale=1.0375000000000005 Pressure = 8712.96007 Pressure trial 3: scale=1.0400000000000005 Pressure = 2352.26244 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0400000000000005 Pressure = 6792.00925 Pressure trial 2: scale=1.0500000000000005 Pressure = -19938.72282 Pressure trial 3: scale=1.0450000000000006 Pressure = 2275.446447 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0425000000000006 Pressure = 1275.285429 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2000, 2000, 4 Adaptive temp step = 100 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 19 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 10} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1736.1922474685589 69.777825241856661 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 1 3 4 1875 1 3 4 2000 0 4 4 current fit 1 1736.1922474685589 69.777825241856661 possibilities: current fit 1 1735.9912889457221 69.605325312982188 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 -5.558962 0.126606 984.023299 11.770530 -1554.369226 0.00000067 up 1.38122696e-09 Pm (6) solid solid solid 1.44420495e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -5.452919 0.195342 1518.263070 11.962241 13807.933920 -0.00000349 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1625/1 -5.440307 0.212561 1652.091870 12.007589 16916.860545 -0.00001067 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1625/2 -5.411000 0.213665 1660.674925 12.190801 1034.262273 -0.00001348 down 2.34602710e-07 P1 (1) solid solid solid 0.00000000e+00 5.33146579e-07 Both original halves agree 11200 RESOLVED 1625/3 -5.429114 0.204480 1589.286210 11.988680 22202.177350 -0.00000834 down 6.84028037e-08 P1 (1) solid solid solid 0.00000000e+00 2.00339679e-07 Both original halves agree 11300 RESOLVED 1625/4 -5.439130 0.208800 1622.858455 12.058307 10178.896435 -0.00000861 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED 1750/1 -5.234549 0.223825 1739.636370 12.792304 6084.160526 0.00001033 up 2.64100154e-05 P1 (1) liquid liquid liquid 3.52504049e-05 1.75696260e-05 Both original halves agree 11100 RESOLVED 1750/2 -5.240311 0.221408 1720.852595 12.726873 10701.412991 0.00000879 up 1.73684330e-05 P1 (1) liquid liquid liquid 2.09200922e-05 1.25608326e-05 Both original halves agree 11200 RESOLVED 1750/3 -5.222724 0.223650 1738.279285 12.948659 -6573.297483 0.00000556 up 3.03969621e-05 P1 (1) liquid liquid liquid 2.52107035e-05 3.55832207e-05 Both original halves agree 21300 RESOLVED 1750/4 -5.406781 0.222667 1730.642635 12.114314 16435.994015 -0.00000679 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 1875/1 -5.209349 0.239582 1862.109270 12.940937 3312.115270 0.00000895 up 3.19536710e-05 P1 (1) liquid liquid liquid 1.79019961e-05 4.04504869e-05 Both original halves agree 11100 RESOLVED 1875/2 -5.196579 0.240359 1868.144520 13.036626 -2143.480166 0.00000377 up 2.63466732e-05 P1 (1) liquid liquid liquid 2.70319779e-05 2.56613685e-05 Both original halves agree 21200 RESOLVED 1875/3 -5.197781 0.237221 1843.759620 13.005833 932.918917 0.00000371 up 2.87800612e-05 P1 (1) liquid liquid liquid 3.04586561e-05 2.71014663e-05 Both original halves agree 21300 RESOLVED 1875/4 -5.371026 0.240106 1866.179040 12.364045 -98.471187 -0.00000742 down 1.12896307e-06 P1 (1) solid solid solid 1.16323786e-06 9.57196986e-07 Both original halves agree 21400 RESOLVED 2000/1 -5.165160 0.256453 1993.235030 13.174554 -2158.111560 0.00000557 up 4.62837743e-05 P1 (1) liquid liquid liquid 3.36988710e-05 4.15628569e-05 Both original halves agree 11100 RESOLVED 2000/2 -5.151264 0.255499 1985.817875 13.304245 -8889.323095 0.00000452 up 4.21562753e-05 P1 (1) liquid liquid liquid 2.62503854e-05 3.76597788e-05 Both original halves agree 11200 RESOLVED 2000/3 -5.157176 0.257742 2003.255075 13.216346 -1933.146015 0.00000555 up 5.24504741e-05 P1 (1) liquid liquid liquid 4.26874746e-05 6.22134736e-05 Both original halves agree 11300 RESOLVED 2000/4 -5.154088 0.255730 1987.618785 13.236759 -3031.773096 0.00000587 up 4.62670180e-05 P1 (1) liquid liquid liquid 4.43374630e-05 4.67326766e-05 Both original halves agree 11400 RESOLVED 500/1 -5.635085 0.063760 495.563576 11.511983 -1448.816644 -0.00000003 down 0.00000000e+00 Pm-3m (221) solid solid solid 0.00000000e+00 2.28646570e-08 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 19 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 10} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/27f7333b-b6da-47f3-ab7b-594fd6e4f629/AlNi3/Dir_lammps/cost_table.out Collected 71 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 71 Total wall time = 2:43:31 Total seconds = 9811 Total GPU hours = 2.73 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 1736.192247468559 STD_LMP = 69.77782524185666 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.42804417 PBE_energy_eV_per_atom = -5.22686406 N_solid_PBE = 5 SEM_lammps_solid_PBE = 5.30714820e-03 eV/atom SEM_PBE_solid = 4.32200332e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.23569012 PBE_energy_eV_per_atom = -5.03737867 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 3.21711594e-03 eV/atom SEM_PBE_liquid = 2.46646534e-03 eV/atom DH_LMP_raw_PBE = 0.19235404 eV/atom DH_LMP_PBE = 0.19235404 eV/atom DH_PBE = 0.18948539 eV/atom STD_DH_LMP_PBE = 6.20609837e-03 eV/atom STD_DH_PBE = 4.97626004e-03 eV/atom COV_DH_PBE_LMP = 3.05845363e-05 (eV/atom)^2 Cp_solid_PBE = 1.76173148e-04 eV/atom/K Cp_liquid_PBE = 1.76173148e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.18948539 eV/atom MT_PBE = 1710.29971236 K STD_PBE = 69.84345058 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 1736.192247468559 STD_LMP = 69.77782524185666 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.42804417 R2SCAN_energy_eV_per_atom = -10.77996182 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 5.30714820e-03 eV/atom SEM_R2SCAN_solid = 5.00124810e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.23569012 R2SCAN_energy_eV_per_atom = -10.56712935 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 3.21711594e-03 eV/atom SEM_R2SCAN_liquid = 4.02045995e-03 eV/atom DH_LMP_raw_R2SCAN = 0.19235404 eV/atom DH_LMP_R2SCAN = 0.19235404 eV/atom DH_R2SCAN = 0.21283247 eV/atom STD_DH_LMP_R2SCAN = 6.20609837e-03 eV/atom STD_DH_R2SCAN = 6.41689807e-03 eV/atom COV_DH_R2SCAN_LMP = 3.78111540e-05 (eV/atom)^2 Cp_solid_R2SCAN = 1.76173148e-04 eV/atom/K Cp_liquid_R2SCAN = 1.76173148e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 100.00 K DH_raw_R2SCAN = 0.21283247 eV/atom MT_R2SCAN = 1921.03101560 K STD_R2SCAN = 79.62541315 K === DFT corrections end ===