======================================================================================================= 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: -7.5277811600000000 1.1893330000000001E-002 8.5722606199999998 -1.1994500000000130E-002 13.002345590000001 0.0000000000000000 -7.5277811600000000 1.1893330000000001E-002 -8.5722606199999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.408 13.002 11.408 89.905 97.424 89.905 In UNIT-cell, number of atoms: 2 6 total: 8 Inverse Matrix is: -6.6420731169546623E-002 1.2151094880115455E-004 -6.6420731169546623E-002 -6.1272287719060347E-005 7.6909312288405002E-002 -6.1272287719060347E-005 5.8327671330179430E-002 0.0000000000000000 -5.8327671330179430E-002 In SUPER-cell, number of atoms: 16 48 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/387699fa-0058-4fa4-a1a3-0dcd3d3f66d7/U2Cl6/Dir_lammps ['U', 'Cl'] elements: ['U', 'Cl'] counts: [16, 48] solid atom IDs: 1:64 liquid atom IDs: 65:128 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 = 11497.33074 Pressure trial 2: scale=1.01 Pressure = 3286.013205 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=1.01 Pressure = 19753.83234 Pressure trial 2: scale=1.02 Pressure = 12509.03842 Pressure trial 3: scale=1.03 Pressure = 7768.484389 Pressure trial 4: scale=1.04 Pressure = 3221.262522 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 3507.4643907797968 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=1.01 Pressure = 14295.22975 Pressure trial 2: scale=1.02 Pressure = 8678.35987 Pressure trial 3: scale=1.03 Pressure = 2955.6564 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 3480.5494778145103 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=1.03 Pressure = 6232.20107 Pressure trial 2: scale=1.04 Pressure = 2607.14038 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 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': 2, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 762.45089599999994 3504.5142266779253 500 1 0 1 750 1 0 1 875 0 1 1 1000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 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=1.03 Pressure = 3678.08499 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 750/3, step_param=1200 Pressure trial 1: scale=1.03 Pressure = 4245.97796 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 750/4, step_param=1300 Pressure trial 1: scale=1.03 Pressure = 6317.6424 Pressure trial 2: scale=1.04 Pressure = 1719.937396 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 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=1.04 Pressure = 3433.23016 Production: at most 8 blocks of 10000 steps, including the first = 762.450896 STD_LMP = 3504.5142266779253 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 762.450896 STD_LMP = 3504.5142266779253 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 === Completed! Phase: liquid 875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 875/3, step_param=1200 Pressure trial 1: scale=1.04 Pressure = 4472.65785 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 875/4, step_param=1300 Pressure trial 1: scale=1.04 Pressure = 5887.31472 Pressure trial 2: scale=1.05 Pressure = 2282.11525 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 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: 811.86970607605338 34.112021940470456 500 1 0 1 750 4 0 4 875 0 4 4 1000 0 1 1 current fit 1 811.86970607605338 34.112021940470456 possibilities: current fit 0 811.86970607605338 34.112021940470456 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 -5.658867 0.126893 989.417237 34.292273 5852.814595 0.00000342 up 2.17925127e-05 P1 (1) liquid liquid liquid 2.47965489e-05 1.87884765e-05 Both original halves agree 11100 RESOLVED 500/1 -5.822308 0.065066 507.339576 26.778950 661.969633 -0.00000051 down 1.21233134e-07 P1 (1) solid solid solid 1.24576571e-07 1.17889696e-07 Both original halves agree 11100 RESOLVED 750/1 -5.704786 0.096280 750.719611 37.028838 1632.414035 0.00000147 up 1.65082059e-06 P1 (1) solid solid solid 9.77325947e-07 2.32431522e-06 Both original halves agree 21100 RESOLVED 750/2 -5.720186 0.097355 759.105295 31.096935 -37.676099 0.00000105 up 1.38013327e-06 P1 (1) solid solid solid 5.46949179e-07 1.76133774e-06 Both original halves agree 11200 RESOLVED 750/3 -5.707983 0.094901 739.968499 37.791567 1206.032755 0.00000102 up 2.27298352e-06 P1 (1) solid solid solid 2.27533540e-06 2.27063163e-06 Both original halves agree 31300 RESOLVED 750/4 -5.714419 0.098199 765.680303 43.820303 345.636685 0.00000001 up 6.72519068e-07 P1 (1) solid solid solid 2.49651261e-06 0.00000000e+00 Both original halves agree 81400 RESOLVED 875/1 -5.687096 0.112503 877.213976 38.877252 1166.362386 0.00000037 up 1.21449329e-05 P1 (1) liquid liquid liquid 1.06325133e-05 1.36573524e-05 Both original halves agree 21100 RESOLVED 875/2 -5.683692 0.111150 866.662803 39.664779 1314.316947 0.00000127 up 1.32914993e-05 P1 (1) liquid liquid liquid 1.47209188e-05 1.18620799e-05 Both original halves agree 21200 RESOLVED 875/3 -5.689660 0.111899 872.506855 46.389571 -1388.776006 -0.00000009 down 1.05954425e-05 P1 (1) liquid liquid liquid 1.01498954e-05 1.10409895e-05 Both original halves agree 61300 RESOLVED 875/4 -5.691242 0.112618 878.109351 39.446664 124.839263 0.00000066 up 1.69743698e-05 P1 (1) liquid liquid liquid 2.42077206e-05 9.74101893e-06 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/387699fa-0058-4fa4-a1a3-0dcd3d3f66d7/U2Cl6/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 = 2:06:40 Total seconds = 7600 Total GPU hours = 2.11 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE+U N rows with PBE energy = 8 MT_LMP = 811.8697060760534 STD_LMP = 34.112021940470456 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.71465613 PBE_energy_eV_per_atom = -4.88169786 N_solid_PBE = 4 SEM_lammps_solid_PBE = 6.64934638e-03 eV/atom SEM_PBE_solid = 7.44697420e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.68304729 PBE_energy_eV_per_atom = -4.84680570 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.87193680e-03 eV/atom SEM_PBE_liquid = 4.88380059e-03 eV/atom DH_LMP_raw_PBE = 0.03160885 eV/atom DH_LMP_PBE = 0.03160885 eV/atom DH_PBE = 0.03489215 eV/atom STD_DH_LMP_PBE = 6.90781837e-03 eV/atom STD_DH_PBE = 8.90555630e-03 eV/atom COV_DH_PBE_LMP = 5.38280482e-05 (eV/atom)^2 DH_raw_PBE = 0.03489215 eV/atom MT_PBE = 896.20107533 K STD_PBE = 117.04421903 K === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 811.8697060760534 STD_LMP = 34.112021940470456 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 ===