======================================================================================================= 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: 4.3814397400000002 0.0000000000000000 -10.118499790000001 9.4931187700000006 -4.1308621199999997 3.7944374399999998 -3.6512014500000003 -10.327155299999999 -1.2648124999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.026 11.026 11.026 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 3.3162420292430300E-002 7.8029223686747626E-002 -3.1211689474699052E-002 -1.3793796736934860E-003 -3.1725625182295970E-002 -8.4141836881366117E-002 -8.4469127992753884E-002 3.3787651197101552E-002 -1.3515060478840622E-002 In SUPER-cell, number of atoms: 117 total: 117 POSCAR_STRCT atoms = 117 Accepted radius = 11 with 117 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/250ca19b-f3b4-4826-9225-4e4de793356f/Cu/Dir_lammps ['Cu'] elements: ['Cu'] counts: [117] solid atom IDs: 1:117 liquid atom IDs: 118:234 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 = 7760.51093 Pressure trial 2: scale=1.01 Pressure = -29058.5779 Pressure trial 3: scale=1.0050000000000001 Pressure = -11833.43532 Pressure trial 4: scale=1.0000000000000002 Pressure = 7760.43916 Pressure trial 5: scale=1.0025000000000002 Pressure = -2290.28753 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 = 41605.2945 Pressure trial 2: scale=1.0125000000000002 Pressure = 2660.536457 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 = 58566.5461 Pressure trial 2: scale=1.0225000000000002 Pressure = 25571.18465 Pressure trial 3: scale=1.0325000000000002 Pressure = -1073.153514 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 1500 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 3 trajectories Wrote phase_pred.csv: {'solid': 2, '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: 1017.1957800000000 5200.0397177313007 500 1 0 1 1000 1 0 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/1, step_param=1000 Pressure trial 1: scale=1.0125000000000002 Pressure = 48198.8571 Pressure trial 2: scale=1.0225000000000002 Pressure = 12859.32902 Pressure trial 3: scale=1.0325000000000002 Pressure = -15927.51267 Pressure trial 4: scale=1.0275000000000003 Pressure = -1589.849714 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1250 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 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 === running MPFit === Melting temperature and std error: 1275.4312499999999 4946.2759772000827 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/1, step_param=1000 Pressure trial 1: scale=1.0325000000000002 Pressure = -9721.554198 Pressure trial 2: scale=1.0275000000000003 Pressure = 4262.521008 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1375 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: 1390.0826049999998 4733.4605705440690 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/2, step_param=1100 Pressure trial 1: scale=1.0275000000000003 Pressure = 6410.96853 Pressure trial 2: scale=1.0375000000000003 Pressure = -21453.8287 Pressure trial 3: scale=1.0325000000000004 Pressure = -6703.152831 Pressure trial 4: scale=1.0275000000000005 Pressure = 3622.420545 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1375 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/3, step_param=1200 Pressure trial 1: scale=1.0275000000000005 Pressure = 1977.55601 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1375 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/4, step_param=1300 Pressure trial 1: scale=1.0275000000000005 Pressure = 6405.866805 Pressure trial 2: scale=1.0375000000000005 Pressure = -17748.52506 Pressure trial 3: scale=1.0325000000000006 Pressure = -10443.11018 Pressure trial 4: scale=1.0275000000000007 Pressure = 519.32272 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1375 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1500, 1500, 4 Adaptive temp step = 100 1500 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/2, step_param=1100 Pressure trial 1: scale=1.0325000000000002 Pressure = 3303.791888 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1500 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/3, step_param=1200 Pressure trial 1: scale=1.0325000000000002 Pressure = -4950.2801 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1500 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/4, step_param=1300 Pressure trial 1: scale=1.0325000000000002 Pressure = -3791.982739 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1500 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1437.3766981793367 33.970156448317113 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 0 4 4 current fit 1 1437.3766981793367 33.970156448317113 possibilities: current fit 0 1437.3766981793367 33.970156448317113 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 maise_half maise_quarter maise_eighth 1000/1 -4.172226 0.127034 986.994244 11.964049 7167.859525 -0.00000101 down 2.32125647e-08 Fm-3m (225) solid solid solid 0.00000000e+00 6.58954084e-08 Both original halves agree 11100 RESOLVED N/A N/A N/A 1250/1 -4.139694 0.162497 1262.529800 12.005122 20216.279250 -0.00000711 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED N/A N/A N/A 1375/1 -4.099893 0.179252 1392.701660 12.386474 -4151.526228 -0.00001552 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED N/A N/A N/A 1375/2 -4.102491 0.177542 1379.420330 12.349514 -770.091252 -0.00001276 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED N/A N/A N/A 1375/3 -4.104492 0.176965 1374.935985 12.280015 5911.045495 -0.00001106 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED N/A N/A N/A 1375/4 -4.107758 0.176204 1369.026025 12.222004 11107.876680 -0.00001084 down 1.82444988e-07 Fm-3m (225) solid solid solid 1.64298447e-07 2.00591529e-07 Both original halves agree 11400 RESOLVED N/A N/A N/A 1500/1 -3.933785 0.192540 1495.944190 13.221369 -3907.639853 0.00000583 up 4.35894599e-05 P1 (1) liquid liquid liquid 5.07853254e-05 3.63935943e-05 Both original halves agree 11100 RESOLVED N/A N/A N/A 1500/2 -3.938246 0.193016 1499.647690 13.256556 -9496.601175 0.00000235 up 3.30237086e-05 P1 (1) liquid liquid liquid 2.84078985e-05 3.76395187e-05 Both original halves agree 11200 RESOLVED N/A N/A N/A 1500/3 -3.939903 0.192593 1496.356575 13.194980 -6029.579651 0.00000478 up 3.46591356e-05 P1 (1) liquid liquid liquid 3.90897351e-05 3.02285360e-05 Both original halves agree 11300 RESOLVED N/A N/A N/A 1500/4 -3.952024 0.192727 1497.400965 13.088109 -1436.251021 0.00000644 up 3.09800408e-05 P1 (1) liquid liquid liquid 3.56083579e-05 2.63517237e-05 Both original halves agree 11400 RESOLVED N/A N/A N/A 500/1 -4.246392 0.064710 502.768675 11.714000 -2045.007751 0.00000020 up 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 1.23829493e-08 Both original halves agree 11100 RESOLVED N/A N/A N/A ====================================================================================================================================================== Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/250ca19b-f3b4-4826-9225-4e4de793356f/Cu/Dir_lammps/cost_table.out Collected 39 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 11 Total log files (incl. subruns) = 39 Total wall time = 4:49:16 Total seconds = 17356 Total GPU hours = 4.82 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 1437.3766981793367 STD_LMP = 33.97015644831711 SOLID (PBE present only): lammps_poteng_eV_per_atom = -4.10791674 PBE_energy_eV_per_atom = -3.53681856 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.13555962e-03 eV/atom SEM_PBE_solid = 1.65754773e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.93871796 PBE_energy_eV_per_atom = -3.38944033 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 2.36431148e-03 eV/atom SEM_PBE_liquid = 1.79330600e-03 eV/atom DH_LMP_raw_PBE = 0.16919878 eV/atom DH_LMP_PBE = 0.16919878 eV/atom DH_PBE = 0.14737823 eV/atom STD_DH_LMP_PBE = 2.62287331e-03 eV/atom STD_DH_PBE = 2.44200960e-03 eV/atom COV_DH_PBE_LMP = 5.03409636e-06 (eV/atom)^2 DH_raw_PBE = 0.14737823 eV/atom MT_PBE = 1252.00685020 K STD_PBE = 32.39867154 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 1437.3766981793367 STD_LMP = 33.97015644831711 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -4.10791674 R2SCAN_energy_eV_per_atom = -10.61616688 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.13555962e-03 eV/atom SEM_R2SCAN_solid = 1.12371076e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.93871796 R2SCAN_energy_eV_per_atom = -10.44852907 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 2.36431148e-03 eV/atom SEM_R2SCAN_liquid = 2.10801539e-03 eV/atom DH_LMP_raw_R2SCAN = 0.16919878 eV/atom DH_LMP_R2SCAN = 0.16919878 eV/atom DH_R2SCAN = 0.16763781 eV/atom STD_DH_LMP_R2SCAN = 2.62287331e-03 eV/atom STD_DH_R2SCAN = 2.38881869e-03 eV/atom COV_DH_R2SCAN_LMP = 6.24842624e-06 (eV/atom)^2 DH_raw_R2SCAN = 0.16763781 eV/atom MT_R2SCAN = 1424.11597205 K STD_R2SCAN = 33.74029116 K === DFT corrections end ===