======================================================================================================= 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: 3.7330455100000002 9.2451754899999994 1.2161592399999996 8.1198481300000012 -4.5901409600000003 3.7264719100000003 4.9372037300000002 -2.1637910000000000E-002 -8.7470831100000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.044 10.044 10.044 85.684 85.684 94.316 In UNIT-cell, number of atoms: 8 1 6 total: 15 Inverse Matrix is: 4.0060081058245406E-002 8.0498595894749808E-002 3.9864168402803775E-002 8.9043477608579613E-002 -3.8493471956908679E-002 -4.0189161882086839E-003 2.2391243390196859E-002 4.5531851153648467E-002 -9.1812951588789812E-002 In SUPER-cell, number of atoms: 56 7 42 total: 105 POSCAR_STRCT atoms = 105 Accepted radius = 11 with 105 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/9ee68ddb-adfe-4e0d-9f3a-726e359b5f70/Li8CeO6/Dir_lammps ['Li', 'Ce', 'O'] elements: ['Li', 'Ce', 'O'] counts: [56, 7, 42] solid atom IDs: 1:105 liquid atom IDs: 106:210 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 = 44494.6632 Pressure trial 2: scale=1.01 Pressure = 22348.4759 Pressure trial 3: scale=1.02 Pressure = 491.2485 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=1.02 Pressure = 28160.4714 Pressure trial 2: scale=1.03 Pressure = 6189.63887 Pressure trial 3: scale=1.04 Pressure = -8567.815842 Pressure trial 4: scale=1.0350000000000001 Pressure = -2881.708745 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=1.0350000000000001 Pressure = 39229.6952 Pressure trial 2: scale=1.0450000000000002 Pressure = 24769.8622 Pressure trial 3: scale=1.0550000000000002 Pressure = 14923.3713 Pressure trial 4: scale=1.0650000000000002 Pressure = -558.519188 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 5205.4073695798943 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=1.0350000000000001 Pressure = 13775.89301 Pressure trial 2: scale=1.0450000000000002 Pressure = 6620.84026 Pressure trial 3: scale=1.0550000000000002 Pressure = -4838.214872 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 4930.2019661115382 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=1.0650000000000002 Pressure = -2993.0691 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 = 0 MT_LMP = 1275.4312499999999 STD_LMP = 4930.201966111538 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 = 1275.4312499999999 STD_LMP = 4930.201966111538 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 === 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 4729.5500342416335 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=1.0650000000000002 Pressure = -1337.948586 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 1375/2 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 4, 'unresolved': 1, 'liquid': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 1389.7426900000005 4707.8747548860792 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1.5 0.5 2 1500 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/2, step_param=1100 Pressure trial 1: scale=1.0550000000000002 Pressure = -2135.002329 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1250 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/3, step_param=1200 Pressure trial 1: scale=1.0550000000000002 Pressure = -3438.867137 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1250 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/4, step_param=1300 Pressure trial 1: scale=1.0550000000000002 Pressure = -1248.204313 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1375 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/4, step_param=1300 Pressure trial 1: scale=1.0650000000000002 Pressure = 3922.313135 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1375 K: 4/4 usable completed; 3 genuinely resolved; no replacement attempts 1375, 1375, 4 Adaptive temp step = 100 1375 K: 4/4 usable completed; 3 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=1.0650000000000002 Pressure = 5998.63825 Pressure trial 2: scale=1.0750000000000002 Pressure = 501.624416 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=1.0750000000000002 Pressure = -7970.275714 Pressure trial 2: scale=1.0700000000000003 Pressure = 5499.95947 Pressure trial 3: scale=1.0725000000000002 Pressure = 5861.51048 Pressure trial 4: scale=1.0750000000000002 Pressure = -810.713259 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=1.0750000000000002 Pressure = -2983.56844 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 14 trajectories Wrote phase_pred.csv: {'solid': 8, 'unresolved': 1, 'liquid': 5} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 1392.3131883002570 50.074050146086769 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 2.5 1.5 4 1500 0 4 4 current fit 1 1392.3131883002570 50.074050146086769 possibilities: current fit 0 1392.3131883002570 50.074050146086769 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 -5.408689 0.129139 1003.841323 10.811158 2468.194249 -0.00000075 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1250/1 -5.324725 0.161392 1254.557715 11.473080 -2682.151935 -0.00000084 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 2.14657912e-08 Both original halves agree 11100 RESOLVED 1250/2 -5.314004 0.159478 1239.676065 11.533672 -6976.602905 -0.00000228 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 1250/3 -5.314630 0.161695 1256.911900 11.568929 -981.558358 -0.00000124 down 9.44156026e-07 P1 (1) solid solid solid 1.05681975e-07 1.78263008e-06 Both original halves agree 11300 RESOLVED 1250/4 -5.301937 0.162719 1264.874010 11.758388 -3666.109258 0.00000008 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 1375/1 -5.228683 0.177806 1382.146340 12.650364 -604.362045 0.00000050 up 1.82243503e-06 P1 (1) solid solid solid 1.06716637e-06 2.57770369e-06 Both original halves agree 41100 RESOLVED 1375/2 -5.223737 0.176396 1371.188205 12.788310 1381.549458 0.00000028 up 5.69780335e-06 P1 (1) unresolved solid liquid 0.00000000e+00 1.22565041e-05 Left and right phases disagree 81200 CONTINUE +10000 1375/3 -5.216676 0.175014 1360.443995 12.857083 419.683664 0.00000164 up 1.94830815e-05 P1 (1) liquid liquid liquid 1.70406247e-05 2.19255383e-05 Both original halves agree 31300 RESOLVED 1375/4 -5.287332 0.178518 1387.683800 11.698855 -2991.033120 -0.00000135 down 1.04709038e-07 P1 (1) solid solid solid 0.00000000e+00 2.61210199e-07 Both original halves agree 11400 RESOLVED 1500/1 -5.190642 0.192587 1497.046245 13.110615 -2606.071979 0.00000304 up 1.82004082e-05 P1 (1) liquid liquid liquid 1.88223208e-05 1.75784956e-05 Both original halves agree 21100 RESOLVED 1500/2 -5.200201 0.194278 1510.190745 13.051383 2941.710361 0.00000196 up 3.00197575e-05 P1 (1) liquid liquid liquid 3.19240619e-05 2.81154532e-05 Both original halves agree 31200 RESOLVED 1500/3 -5.210635 0.192132 1493.506230 12.542352 4200.445723 0.00000053 up 2.33423076e-05 P1 (1) liquid liquid liquid 2.57334575e-05 2.09511578e-05 Both original halves agree 11300 RESOLVED 1500/4 -5.195338 0.192577 1496.972020 13.148793 -1789.806234 0.00000164 up 2.04368301e-05 P1 (1) liquid liquid liquid 2.56400373e-05 1.52336229e-05 Both original halves agree 31400 RESOLVED 500/1 -5.485771 0.064531 501.618569 10.405111 864.234208 -0.00000003 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 8, 'unresolved': 1, 'liquid': 5} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/9ee68ddb-adfe-4e0d-9f3a-726e359b5f70/Li8CeO6/Dir_lammps/cost_table.out Collected 42 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 42 Total wall time = 17:11:55 Total seconds = 61915 Total GPU hours = 17.20 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 12 MT_LMP = 1392.313188300257 STD_LMP = 50.07405014608677 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.30055770 PBE_energy_eV_per_atom = -5.32153988 N_solid_PBE = 6 SEM_lammps_solid_PBE = 1.45984994e-02 eV/atom SEM_PBE_solid = 1.41712275e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.20480722 PBE_energy_eV_per_atom = -5.22814450 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 6.03195247e-03 eV/atom SEM_PBE_liquid = 5.47838034e-03 eV/atom DH_LMP_raw_PBE = 0.09575048 eV/atom DH_LMP_PBE = 0.09575048 eV/atom DH_PBE = 0.09339538 eV/atom STD_DH_LMP_PBE = 1.57955891e-02 eV/atom STD_DH_PBE = 1.51932992e-02 eV/atom COV_DH_PBE_LMP = 2.39382018e-04 (eV/atom)^2 Cp_solid_PBE = 4.12309524e-04 eV/atom/K Cp_liquid_PBE = 2.17536190e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.09339538 eV/atom MT_PBE = 1358.06759401 K STD_PBE = 51.42796862 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 1392.313188300257 STD_LMP = 50.07405014608677 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.30055770 R2SCAN_energy_eV_per_atom = -7.78816797 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 1.45984994e-02 eV/atom SEM_R2SCAN_solid = 1.62409788e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.20480722 R2SCAN_energy_eV_per_atom = -7.68212727 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 6.03195247e-03 eV/atom SEM_R2SCAN_liquid = 6.09854649e-03 eV/atom DH_LMP_raw_R2SCAN = 0.09575048 eV/atom DH_LMP_R2SCAN = 0.09575048 eV/atom DH_R2SCAN = 0.10604070 eV/atom STD_DH_LMP_R2SCAN = 1.57955891e-02 eV/atom STD_DH_R2SCAN = 1.73482466e-02 eV/atom COV_DH_R2SCAN_LMP = 2.72855628e-04 (eV/atom)^2 Cp_solid_R2SCAN = 4.12309524e-04 eV/atom/K Cp_liquid_R2SCAN = 2.17536190e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 166.67 K DH_raw_R2SCAN = 0.10604070 eV/atom MT_R2SCAN = 1541.94391676 K STD_R2SCAN = 60.23092382 K === DFT corrections end ===