======================================================================================================= 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: 11.193570150537070 6.4483730248524749 -8.1667337065160009E-003 7.4832833682004960 -12.933311978012650 1.2316494860704000E-002 11.193570150537070 6.4483730248524749 -8.1667337065160009E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.918 14.942 12.918 89.892 0.000 89.892 In UNIT-cell, number of atoms: 12 20 72 total: 104 Inverse Matrix is: -236002686541937.25 -0.0000000000000000 236002686541937.25 -1792248290091933.0 -0.0000000000000000 1792248290091933.0 -1.7386140733179986E+018 -0.0000000000000000 1.7386140733179986E+018 In SUPER-cell, number of atoms: 0 0 0 total: 0 POSCAR_STRCT atoms = 0 Too few atoms: 0 < 50. Increasing radius from 11 to 12 Generating solid with radius = 12 *** Generate a supercell from the current unitcell *** The supercell is: 11.193570150537070 6.4483730248524749 -8.1667337065160009E-003 7.4832833682004960 -12.933311978012650 1.2316494860704000E-002 11.193570150537070 6.4483730248524749 -8.1667337065160009E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.918 14.942 12.918 89.892 0.000 89.892 In UNIT-cell, number of atoms: 12 20 72 total: 104 Inverse Matrix is: -236002686541937.25 -0.0000000000000000 236002686541937.25 -1792248290091933.0 -0.0000000000000000 1792248290091933.0 -1.7386140733179986E+018 -0.0000000000000000 1.7386140733179986E+018 In SUPER-cell, number of atoms: 0 0 0 total: 0 POSCAR_STRCT atoms = 0 Too few atoms: 0 < 50. Increasing radius from 12 to 13 Generating solid with radius = 13 *** Generate a supercell from the current unitcell *** The supercell is: -6.6732965344539997E-003 -7.3033620991940001E-003 25.743332783083421 11.193570150537070 6.4483730248524749 -8.1667337065160009E-003 -7.4832833682004960 12.933311978012650 -1.2316494860704000E-002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 25.743 12.918 14.942 90.109 90.054 90.057 In UNIT-cell, number of atoms: 12 20 72 total: 104 Inverse Matrix is: 5.2728950520401547E-006 6.7003325517878298E-002 -3.3406941630230842E-002 4.0043345604770790E-005 3.8768508925047233E-002 5.7990287913883040E-002 3.8845021973835880E-002 2.8367481586559976E-005 7.7919065396104134E-006 In SUPER-cell, number of atoms: 24 40 144 total: 208 POSCAR_STRCT atoms = 208 Accepted radius = 13 with 208 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/3053a47e-beb9-4fad-9cb7-76580e27f663/Na12U20Cl72/Dir_lammps ['Na', 'U', 'Cl'] elements: ['Na', 'U', 'Cl'] counts: [24, 40, 144] solid atom IDs: 1:208 liquid atom IDs: 209:416 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 = 28480.369 Pressure trial 2: scale=1.01 Pressure = 19924.0032 Pressure trial 3: scale=1.02 Pressure = 12499.78339 Pressure trial 4: scale=1.03 Pressure = 6733.93731 Pressure trial 5: scale=1.04 Pressure = 1483.645438 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=1.04 Pressure = 14981.35497 Pressure trial 2: scale=1.05 Pressure = 10222.4794 Pressure trial 3: scale=1.06 Pressure = 6033.778397 Pressure trial 4: scale=1.07 Pressure = 2609.39047 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 3494.5624112298974 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=1.04 Pressure = 8993.73286 Pressure trial 2: scale=1.05 Pressure = 4499.49115 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 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': 2, 'solid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 511.99808600000000 3517.2028988623497 500 1 0 1 750 0 1 1 1000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 625/1, step_param=1000 Pressure trial 1: scale=1.05 Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'liquid': 2, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 630.71474200000000 3493.9179045393125 500 1 0 1 625 1 0 1 750 0 1 1 1000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 625/2, step_param=1100 Pressure trial 1: scale=1.05 Pressure = 606.982381 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 625 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 625/3, step_param=1200 Pressure trial 1: scale=1.05 Pressure = 618.28775 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 625 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 625/4, step_param=1300 Pressure trial 1: scale=1.05 Pressure = 2668.99611 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 625 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 750, 750, 4 Adaptive temp step = 100 750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 750/2, step_param=1100 Pressure trial 1: scale=1.05 Pressure = 4261.55493 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 750/3, step_param=1200 Pressure trial 1: scale=1.05 Pressure = 3954.99195 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 750/4, step_param=1300 Pressure trial 1: scale=1.05 Pressure = 4674.181552 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 750 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': 5, 'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 686.94848707013921 34.238271526470719 500 1 0 1 625 4 0 4 750 0 4 4 1000 0 1 1 current fit 1 686.94848707013921 34.238271526470719 possibilities: current fit 0 686.94848707013921 34.238271526470719 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 -5.087655 0.128527 996.722741 38.355842 2071.635963 0.00000157 up 3.22101801e-05 P1 (1) liquid liquid liquid 3.10439918e-05 3.33763684e-05 Both original halves agree 21100 RESOLVED 500/1 -5.201456 0.064288 498.549381 30.609471 -1814.023127 -0.00000015 down 5.42532298e-07 P1 (1) solid solid solid 5.33634371e-07 5.51430225e-07 Both original halves agree 11100 RESOLVED 625/1 -5.177734 0.080900 627.377051 31.208280 -0.393864 0.00000028 up 4.92422954e-07 P1 (1) solid solid solid 1.15310721e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 625/2 -5.177374 0.080694 625.782882 31.253938 -654.941485 0.00000050 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 625/3 -5.175602 0.080494 624.226182 31.194638 334.156661 0.00000091 up 1.96036973e-06 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 625/4 -5.164485 0.080725 626.020673 38.095175 -207.982463 0.00000032 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 2.18250968e-07 Both original halves agree 61400 RESOLVED 750/1 -5.134690 0.095840 743.236020 39.687637 30.070036 0.00000052 up 1.07521127e-05 P1 (1) liquid liquid liquid 1.02960353e-05 1.12081901e-05 Both original halves agree 51100 RESOLVED 750/2 -5.138344 0.097002 752.244830 38.149415 926.757656 0.00000068 up 1.31767253e-05 P1 (1) liquid liquid liquid 1.43703430e-05 1.19831075e-05 Both original halves agree 31200 RESOLVED 750/3 -5.136227 0.097147 753.372995 40.553775 215.887240 0.00000037 up 2.18338007e-05 P1 (1) liquid liquid liquid 2.44191093e-05 1.92484921e-05 Both original halves agree 61300 RESOLVED 750/4 -5.139470 0.097117 753.143429 34.789337 1976.475139 0.00000117 up 1.19347512e-05 P1 (1) liquid liquid liquid 9.81621968e-06 1.40532827e-05 Both original halves agree 21400 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 5, 'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/3053a47e-beb9-4fad-9cb7-76580e27f663/Na12U20Cl72/Dir_lammps/cost_table.out Collected 28 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 10 Total log files (incl. subruns) = 28 Total wall time = 21:26:15 Total seconds = 77175 Total GPU hours = 21.44 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE+U N rows with PBE energy = 7 MT_LMP = 686.9484870701392 STD_LMP = 34.23827152647072 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.17354958 PBE_energy_eV_per_atom = -4.54064901 N_solid_PBE = 4 SEM_lammps_solid_PBE = 2.90953928e-03 eV/atom SEM_PBE_solid = 2.46105306e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.13605481 PBE_energy_eV_per_atom = -4.50471770 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 3.40322248e-03 eV/atom SEM_PBE_liquid = 3.20077184e-03 eV/atom DH_LMP_raw_PBE = 0.03749477 eV/atom DH_LMP_PBE = 0.03749477 eV/atom DH_PBE = 0.03593131 eV/atom STD_DH_LMP_PBE = 4.47742583e-03 eV/atom STD_DH_PBE = 4.03753917e-03 eV/atom COV_DH_PBE_LMP = 1.49432083e-05 (eV/atom)^2 DH_raw_PBE = 0.03593131 eV/atom MT_PBE = 658.30396127 K STD_PBE = 55.80898677 K === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 686.9484870701392 STD_LMP = 34.23827152647072 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end ===