======================================================================================================= 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: 6.5955439999999985 4.6637540000000000 -8.5678669999999997 -6.5955440000000038 9.3275079999999999 0.0000000000000000 6.5955439999999985 4.6637540000000000 8.5678629999999991 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.775 11.424 11.775 90.000 93.372 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 5.0539160306292553E-002 -5.0539172103670808E-002 5.0539183901049056E-002 3.5736582109949004E-002 7.1473180903909875E-002 3.5736598793960926E-002 -5.8357595503663991E-002 0.0000000000000000 5.8357595503663991E-002 In SUPER-cell, number of atoms: 96 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/314b7aab-0abd-4b55-9e0e-093114ef6575/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [96] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = 12503.69129 Pressure trial 2: scale=1.01 Pressure = -5164.087554 Pressure trial 3: scale=1.0050000000000001 Pressure = 3649.396489 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=1.0050000000000001 Pressure = 48721.11 Pressure trial 2: scale=1.0150000000000001 Pressure = 28426.9876 Pressure trial 3: scale=1.0250000000000001 Pressure = 13316.58569 Pressure trial 4: scale=1.0350000000000001 Pressure = -277.424115 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 2 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 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: 511.99808600000000 3491.9772021034637 500 1 0 1 1000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 750/1, step_param=1000 Pressure trial 1: scale=1.0050000000000001 Pressure = 36357.9671 Pressure trial 2: scale=1.0150000000000001 Pressure = 18441.6976 Pressure trial 3: scale=1.0250000000000001 Pressure = 2577.26545 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 3 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 762.45089599999994 3485.2649640257464 500 1 0 1 750 1 0 1 1000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 875/1, step_param=1000 Pressure trial 1: scale=1.0250000000000001 Pressure = 3759.398192 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 3} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 884.63501600000006 2789.3755881698830 500 1 0 1 750 1 0 1 875 1 0 1 1000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 875/2, step_param=1100 Pressure trial 1: scale=1.0250000000000001 Pressure = 8414.416732 Pressure trial 2: scale=1.0350000000000001 Pressure = -6620.19127 Pressure trial 3: scale=1.0300000000000002 Pressure = 583.257373 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 875/3, step_param=1200 Pressure trial 1: scale=1.0300000000000002 Pressure = -2894.002282 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 875/4, step_param=1300 Pressure trial 1: scale=1.0300000000000002 Pressure = -4767.64508 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1000, 1000, 4 Adaptive temp step = 100 1000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/2, step_param=1100 Pressure trial 1: scale=1.0350000000000001 Pressure = 2054.210914 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/3, step_param=1200 Pressure trial 1: scale=1.0350000000000001 Pressure = -206.228557 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/4, step_param=1300 Pressure trial 1: scale=1.0350000000000001 Pressure = -2500.447346 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 4, 'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 937.25014126362498 34.483765610433508 500 1 0 1 750 1 0 1 875 4 0 4 1000 0 4 4 current fit 1 937.25014126362498 34.483765610433508 possibilities: current fit 0 937.25014126362498 34.483765610433508 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 -3.490401 0.128200 996.992517 19.365671 -4294.313490 0.00000379 up 4.71188377e-05 liquid liquid liquid 5.05347725e-05 4.37029029e-05 Both original halves agree 11100 RESOLVED 1000/2 -3.489468 0.128984 1003.087815 19.422742 -5246.138710 0.00000274 up 7.54189141e-05 liquid liquid liquid 6.57493576e-05 8.50884707e-05 Both original halves agree 11200 RESOLVED 1000/3 -3.486763 0.127613 992.428153 19.427329 -4684.819536 0.00000343 up 9.47980816e-05 liquid liquid liquid 1.07410697e-04 8.21854661e-05 Both original halves agree 11300 RESOLVED 1000/4 -3.490502 0.128386 998.438998 19.344740 -3243.113037 0.00000496 up 5.56712953e-05 liquid liquid liquid 5.52581524e-05 5.60844381e-05 Both original halves agree 11400 RESOLVED 500/1 -3.682593 0.063969 497.476189 17.066000 -644.184472 0.00000008 up 0.00000000e+00 solid solid solid 1.68201325e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 750/1 -3.652335 0.097441 757.781653 17.108283 10576.686110 -0.00000427 down 7.29312156e-09 solid solid solid 6.39445260e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 875/1 -3.619462 0.113793 884.948998 17.649927 1211.288194 -0.00001122 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 875/2 -3.628458 0.111640 868.209081 17.342465 9880.472950 -0.00000593 down 0.00000000e+00 solid solid solid 3.23150427e-08 0.00000000e+00 Both original halves agree 11200 RESOLVED 875/3 -3.628386 0.113029 879.008687 17.365812 9047.974010 -0.00000775 down 2.49210369e-07 solid solid solid 5.50621456e-07 0.00000000e+00 Both original halves agree 11300 RESOLVED 875/4 -3.630647 0.112498 874.877832 17.307361 10712.292400 -0.00000579 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 4, 'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/314b7aab-0abd-4b55-9e0e-093114ef6575/Al/Dir_lammps/cost_table.out Collected 29 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 10 Total log files (incl. subruns) = 29 Total wall time = 5:10:18 Total seconds = 18618 Total GPU hours = 5.17 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 937.250141263625 STD_LMP = 34.48376561043351 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.62720359 PBE_energy_eV_per_atom = -3.61151666 N_solid_PBE = 4 SEM_lammps_solid_PBE = 3.32067524e-03 eV/atom SEM_PBE_solid = 3.69872320e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.49356107 PBE_energy_eV_per_atom = -3.48161681 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 2.98095780e-03 eV/atom SEM_PBE_liquid = 3.17741543e-03 eV/atom DH_LMP_raw_PBE = 0.13364253 eV/atom DH_LMP_PBE = 0.13364253 eV/atom DH_PBE = 0.12989985 eV/atom STD_DH_LMP_PBE = 4.46239773e-03 eV/atom STD_DH_PBE = 4.87611752e-03 eV/atom COV_DH_PBE_LMP = 2.17002994e-05 (eV/atom)^2 DH_raw_PBE = 0.12989985 eV/atom MT_PBE = 911.00235944 K STD_PBE = 33.81362292 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 937.250141263625 STD_LMP = 34.48376561043351 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.62720359 R2SCAN_energy_eV_per_atom = -6.57221575 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 3.32067524e-03 eV/atom SEM_R2SCAN_solid = 4.26246992e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.49356107 R2SCAN_energy_eV_per_atom = -6.41140587 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 2.98095780e-03 eV/atom SEM_R2SCAN_liquid = 3.46115179e-03 eV/atom DH_LMP_raw_R2SCAN = 0.13364253 eV/atom DH_LMP_R2SCAN = 0.13364253 eV/atom DH_R2SCAN = 0.16080988 eV/atom STD_DH_LMP_R2SCAN = 4.46239773e-03 eV/atom STD_DH_R2SCAN = 5.49073961e-03 eV/atom COV_DH_R2SCAN_LMP = 2.43197232e-05 (eV/atom)^2 DH_raw_R2SCAN = 0.16080988 eV/atom MT_R2SCAN = 1127.77785573 K STD_R2SCAN = 41.76138362 K === DFT corrections end ===