======================================================================================================= 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/73ef4a4e-ccc5-4530-a87a-e2e9f0877b1d/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 = 36426.0773 Pressure trial 2: scale=1.01 Pressure = 13365.20269 Pressure trial 3: scale=1.02 Pressure = -7839.89248 Pressure trial 4: scale=1.0150000000000001 Pressure = 1658.233416 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=1.0150000000000001 Pressure = 37380.0078 Pressure trial 2: scale=1.0250000000000001 Pressure = 13042.85801 Pressure trial 3: scale=1.0350000000000001 Pressure = -2147.330797 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 = 33133.02659 Pressure trial 2: scale=1.0450000000000002 Pressure = 25918.4233 Pressure trial 3: scale=1.0550000000000002 Pressure = 12708.67722 Pressure trial 4: scale=1.0650000000000002 Pressure = -2281.074536 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 5201.9504699690369 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 = 23511.426 Pressure trial 2: scale=1.0450000000000002 Pressure = 11759.31874 Pressure trial 3: scale=1.0550000000000002 Pressure = -7824.22824 Pressure trial 4: scale=1.0500000000000003 Pressure = 6378.99958 Pressure trial 5: scale=1.0525000000000002 Pressure = 5381.81642 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 4941.1136100231170 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 = -3867.317761 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 4740.4139803630023 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 = -2063.90684 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1375 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/3, step_param=1200 Pressure trial 1: scale=1.0650000000000002 Pressure = 2005.86884 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=1.0650000000000002 Pressure = -6541.788156 Pressure trial 2: scale=1.0600000000000003 Pressure = -1084.37386 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=1.0650000000000002 Pressure = 1210.84947 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=1.0650000000000002 Pressure = -374.567481 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=1.0650000000000002 Pressure = 458.25794 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': 6, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1377.5466828799999 4149.0821798214647 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 3 1 4 1500 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 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=1.0525000000000002 Pressure = 1904.48052 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=1.0525000000000002 Pressure = 270.08745 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=1.0525000000000002 Pressure = 2657.70798 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1250 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1250, 1250, 4 Adaptive temp step = 100 1250 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': 9, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1404.5340527154601 48.545587939582902 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 0 4 4 current fit 1 1404.5340527154601 48.545587939582902 possibilities: current fit 0 1404.5340527154601 48.545587939582902 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 -5.425255 0.128480 998.722748 10.639882 2951.939561 -0.00000265 down 3.18343100e-08 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1250/1 -5.347752 0.161337 1254.125730 11.000311 7582.197073 -0.00000247 down 1.88031781e-07 P1 (1) solid solid solid 1.63545184e-07 0.00000000e+00 Both original halves agree 31100 RESOLVED 1250/2 -5.319471 0.159250 1237.908515 11.506393 -4249.347744 0.00000173 up 2.63066453e-07 P1 (1) solid solid solid 0.00000000e+00 2.09326289e-07 Both original halves agree 11200 RESOLVED 1250/3 -5.327885 0.162738 1265.022045 11.539035 -7103.296103 -0.00000348 down 1.47394464e-07 P1 (1) solid solid solid 0.00000000e+00 4.93786350e-07 Both original halves agree 11300 RESOLVED 1250/4 -5.333735 0.160047 1244.104655 11.418540 -5209.368126 -0.00000251 down 1.85896156e-08 P1 (1) solid solid solid 0.00000000e+00 1.47943769e-07 Both original halves agree 11400 RESOLVED 1375/1 -5.294143 0.176901 1375.117020 11.739493 -3746.048456 -0.00000130 down 8.25646333e-07 P1 (1) solid solid solid 3.18088892e-07 1.16749409e-06 Both original halves agree 11100 RESOLVED 1375/2 -5.254834 0.177653 1380.956735 12.409933 -1132.820166 0.00000199 up 1.37320095e-05 P1 (1) liquid liquid liquid 1.60116772e-05 1.14523418e-05 Both original halves agree 21200 RESOLVED 1375/3 -5.258113 0.175072 1360.899765 12.120320 6072.545492 0.00000277 up 2.47547566e-06 P1 (1) solid solid solid 2.98425360e-06 1.96669772e-06 Both original halves agree 11300 RESOLVED 1375/4 -5.270258 0.174581 1357.081020 11.987603 -789.119205 0.00000168 up 1.68456731e-06 P1 (1) solid solid solid 8.61248422e-07 2.47032038e-06 Both original halves agree 11400 RESOLVED 1500/1 -5.231791 0.194377 1510.960605 12.297325 7907.222073 0.00000447 up 1.63982707e-05 P1 (1) liquid liquid liquid 2.00556482e-05 1.27408933e-05 Both original halves agree 11100 RESOLVED 1500/2 -5.222428 0.193526 1504.347235 12.849587 2718.688209 0.00000233 up 2.51719102e-05 P1 (1) liquid liquid liquid 2.07993226e-05 2.41821507e-05 Both original halves agree 21200 RESOLVED 1500/3 -5.231631 0.193275 1502.394315 12.221143 5865.697435 0.00000489 up 1.03689895e-05 P1 (1) liquid liquid liquid 1.01914808e-05 1.05464981e-05 Both original halves agree 11300 RESOLVED 1500/4 -5.215312 0.192611 1497.233445 12.783360 -2669.300574 0.00000107 up 2.40733717e-05 P1 (1) liquid liquid liquid 1.99367343e-05 2.65675521e-05 Both original halves agree 31400 RESOLVED 500/1 -5.500966 0.064394 500.560927 10.235714 2161.918230 -0.00000102 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': 9, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/73ef4a4e-ccc5-4530-a87a-e2e9f0877b1d/Li8CeO6/Dir_lammps/cost_table.out Collected 41 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 41 Total wall time = 2:06:11 Total seconds = 7571 Total GPU hours = 2.10 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 12 MT_LMP = 1404.5340527154601 STD_LMP = 48.5455879395829 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.30856259 PBE_energy_eV_per_atom = -5.31072926 N_solid_PBE = 7 SEM_lammps_solid_PBE = 1.46290191e-02 eV/atom SEM_PBE_solid = 1.49069850e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.23177410 PBE_energy_eV_per_atom = -5.23237073 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 5.36422603e-03 eV/atom SEM_PBE_liquid = 5.29140594e-03 eV/atom DH_LMP_raw_PBE = 0.07678849 eV/atom DH_LMP_PBE = 0.07678849 eV/atom DH_PBE = 0.07835853 eV/atom STD_DH_LMP_PBE = 1.55814993e-02 eV/atom STD_DH_PBE = 1.58182546e-02 eV/atom COV_DH_PBE_LMP = 2.46418927e-04 (eV/atom)^2 Cp_solid_PBE = 5.36660635e-04 eV/atom/K Cp_liquid_PBE = 2.12120952e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 171.43 K DH_raw_PBE = 0.07835853 eV/atom MT_PBE = 1433.25150546 K STD_PBE = 49.92586515 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 1404.5340527154601 STD_LMP = 48.5455879395829 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.30856259 R2SCAN_energy_eV_per_atom = -7.77875525 N_solid_R2SCAN = 7 SEM_lammps_solid_R2SCAN = 1.46290191e-02 eV/atom SEM_R2SCAN_solid = 1.67457416e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.23177410 R2SCAN_energy_eV_per_atom = -7.68954175 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 5.36422603e-03 eV/atom SEM_R2SCAN_liquid = 5.80151324e-03 eV/atom DH_LMP_raw_R2SCAN = 0.07678849 eV/atom DH_LMP_R2SCAN = 0.07678849 eV/atom DH_R2SCAN = 0.08921351 eV/atom STD_DH_LMP_R2SCAN = 1.55814993e-02 eV/atom STD_DH_R2SCAN = 1.77222295e-02 eV/atom COV_DH_R2SCAN_LMP = 2.75738587e-04 (eV/atom)^2 Cp_solid_R2SCAN = 5.36660635e-04 eV/atom/K Cp_liquid_R2SCAN = 2.12120952e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 171.43 K DH_raw_R2SCAN = 0.08921351 eV/atom MT_R2SCAN = 1631.79936205 K STD_R2SCAN = 59.50354387 K === DFT corrections end ===