======================================================================================================= 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: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/7adaadd7-523b-4f23-9a26-026c1fdc828e/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 = 17288.1494 Pressure trial 2: scale=1.01 Pressure = -26071.8734 Pressure trial 3: scale=1.0050000000000001 Pressure = -5279.27449 Pressure trial 4: scale=1.0000000000000002 Pressure = 17288.1498 Pressure trial 5: scale=1.0025000000000002 Pressure = 5843.98157 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 = 60141.2783 Pressure trial 2: scale=1.0125000000000002 Pressure = 12332.95366 Pressure trial 3: scale=1.0225000000000002 Pressure = -22837.4634 Pressure trial 4: scale=1.0175000000000003 Pressure = -7389.22044 Pressure trial 5: scale=1.0125000000000004 Pressure = 12329.37931 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=1.0125000000000004 Pressure = 61564.9786 Pressure trial 2: scale=1.0225000000000004 Pressure = 24168.9932 Pressure trial 3: scale=1.0325000000000004 Pressure = -9827.401682 Pressure trial 4: scale=1.0275000000000005 Pressure = 9122.64843 Pressure trial 5: scale=1.0300000000000005 Pressure = 1626.053515 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=1.0300000000000005 Pressure = 42627.3891 Pressure trial 2: scale=1.0400000000000005 Pressure = 9923.73306 Pressure trial 3: scale=1.0500000000000005 Pressure = -18592.96068 Pressure trial 4: scale=1.0450000000000006 Pressure = -2483.00512 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 7265.0339319591594 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=1.0450000000000006 Pressure = -17549.58607 Pressure trial 2: scale=1.0400000000000007 Pressure = -7165.23121 Pressure trial 3: scale=1.0350000000000008 Pressure = 7893.558627 Pressure trial 4: scale=1.0375000000000008 Pressure = 4733.5915 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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': 4, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1771.8571099999999 6969.6874827133352 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === 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=1.0450000000000006 Pressure = -11120.892524 Pressure trial 2: scale=1.0400000000000007 Pressure = 270.72838 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 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: 1793.5516874999998 6978.0700996709320 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 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=1.0375000000000008 Pressure = 2361.210988 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=1.0375000000000008 Pressure = -2235.69958 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=1.0375000000000008 Pressure = 1560.002771 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 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=1.0400000000000007 Pressure = 2768.39451 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=1.0400000000000007 Pressure = 1330.45345 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=1.0400000000000007 Pressure = 6012.130683 Pressure trial 2: scale=1.0500000000000007 Pressure = -24520.77361 Pressure trial 3: scale=1.0450000000000008 Pressure = -12346.42888 Pressure trial 4: scale=1.040000000000001 Pressure = 1700.28774 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1875 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': 5, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1665.7007679968744 292.06337731887322 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 2 2 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 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=1.0375000000000008 Pressure = -2508.535342 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 1625, 1625, 1 Adaptive temp step = 100 1625 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': 6, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1713.0069726655213 122.72147078847571 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 2 2 4 1875 0 4 4 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 1625.0000000000000 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=1.0375000000000008 Pressure = -6241.682186 Pressure trial 2: scale=1.0325000000000009 Pressure = 14662.45067 Pressure trial 3: scale=1.0350000000000008 Pressure = -3701.44984 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=1.0350000000000008 Pressure = 650.001125 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=1.0350000000000008 Pressure = 3582.678083 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 1625, 1625, 4 Adaptive temp step = 100 1625 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 16 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1749.6251443063695 35.759029896072008 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 2 2 4 1875 0 4 4 2000 0 1 1 current fit 1 1749.6251443063695 35.759029896072008 possibilities: current fit 0 1749.6251443063695 35.759029896072008 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 -5.551777 0.127423 990.375226 11.797748 1985.130652 0.00000045 up 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -5.465784 0.192564 1496.670250 11.990646 16518.200415 -0.00000438 down 0.00000000e+00 solid solid solid 0.00000000e+00 2.95761894e-08 Both original halves agree 11100 RESOLVED 1625/1 -5.432866 0.210385 1635.180215 12.083916 18273.895600 -0.00000906 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1625/2 -5.422879 0.211483 1643.715455 12.190509 9398.795925 -0.00001379 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 1625/3 -5.428716 0.212344 1650.404445 12.147463 11839.705063 -0.00001237 down 4.53735207e-08 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 1625/4 -5.375879 0.211681 1645.251945 12.601974 -19327.467735 -0.00001184 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 1750/1 -5.366829 0.227322 1766.822515 12.696537 -22859.293850 -0.00001612 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1750/2 -5.230294 0.222423 1728.743650 12.916418 11948.079770 0.00000306 up 2.05466895e-05 liquid liquid liquid 1.10870569e-05 3.00063221e-05 Both original halves agree 31200 RESOLVED 1750/3 -5.214618 0.223275 1735.361095 13.123626 -2567.404053 0.00000105 up 2.19237885e-05 liquid liquid liquid 2.44909568e-05 1.93566201e-05 Both original halves agree 61300 RESOLVED 1750/4 -5.380328 0.226361 1759.349830 12.423918 -1741.003316 -0.00000979 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 1875/1 -5.179309 0.243784 1894.768235 13.323211 -6574.265618 0.00000610 up 3.97579972e-05 liquid liquid liquid 3.42619436e-05 3.62202778e-05 Both original halves agree 21100 RESOLVED 1875/2 -5.188258 0.244140 1897.531045 13.255681 -4643.460232 0.00000921 up 4.67987037e-05 liquid liquid liquid 4.73227815e-05 3.90600704e-05 Both original halves agree 11200 RESOLVED 1875/3 -5.196213 0.244316 1898.904780 13.233540 -6911.042250 0.00000798 up 2.91346523e-05 liquid liquid liquid 2.50605199e-05 3.32087846e-05 Both original halves agree 11300 RESOLVED 1875/4 -5.181916 0.238335 1852.416575 13.250470 -1763.189023 0.00001202 up 3.64292788e-05 liquid liquid liquid 3.43688479e-05 3.84897096e-05 Both original halves agree 11400 RESOLVED 2000/1 -5.156442 0.254267 1976.244925 13.381237 -2762.336667 0.00000726 up 6.63359165e-05 liquid liquid liquid 6.75732177e-05 6.50986153e-05 Both original halves agree 11100 RESOLVED 500/1 -5.635208 0.064544 501.652945 11.547893 -1926.562080 0.00000015 up 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 16 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/7adaadd7-523b-4f23-9a26-026c1fdc828e/AlNi3/Dir_lammps/cost_table.out Collected 56 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 56 Total wall time = 19:46:31 Total seconds = 71191 Total GPU hours = 19.78 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 12 MT_LMP = 1749.6251443063695 STD_LMP = 35.75902989607201 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.41275170 PBE_energy_eV_per_atom = -5.20864322 N_solid_PBE = 6 SEM_lammps_solid_PBE = 9.28970051e-03 eV/atom SEM_PBE_solid = 8.31916361e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.19531003 PBE_energy_eV_per_atom = -4.99682217 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 8.52516151e-03 eV/atom SEM_PBE_liquid = 7.28981046e-03 eV/atom DH_LMP_raw_PBE = 0.21744167 eV/atom DH_LMP_PBE = 0.21744167 eV/atom DH_PBE = 0.21182105 eV/atom STD_DH_LMP_PBE = 1.26086048e-02 eV/atom STD_DH_PBE = 1.10611853e-02 eV/atom COV_DH_PBE_LMP = 1.38565125e-04 (eV/atom)^2 Cp_solid_PBE = 2.98962037e-04 eV/atom/K Cp_liquid_PBE = 2.70551852e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.21182105 eV/atom MT_PBE = 1704.39932525 K STD_PBE = 37.73211502 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 1749.6251443063695 STD_LMP = 35.75902989607201 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.41275170 R2SCAN_energy_eV_per_atom = -10.75189863 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 9.28970051e-03 eV/atom SEM_R2SCAN_solid = 1.16729395e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.19531003 R2SCAN_energy_eV_per_atom = -10.51742703 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 8.52516151e-03 eV/atom SEM_R2SCAN_liquid = 8.73203057e-03 eV/atom DH_LMP_raw_R2SCAN = 0.21744167 eV/atom DH_LMP_R2SCAN = 0.21744167 eV/atom DH_R2SCAN = 0.23447160 eV/atom STD_DH_LMP_R2SCAN = 1.26086048e-02 eV/atom STD_DH_R2SCAN = 1.45775812e-02 eV/atom COV_DH_R2SCAN_LMP = 1.80806939e-04 (eV/atom)^2 Cp_solid_R2SCAN = 2.98962037e-04 eV/atom/K Cp_liquid_R2SCAN = 2.70551852e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 166.67 K DH_raw_R2SCAN = 0.23447160 eV/atom MT_R2SCAN = 1886.65495695 K STD_R2SCAN = 44.35711101 K === DFT corrections end ===