======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -10.807019120000000 0.0000000000000000 10.807019120000000 0.0000000000000000 10.807019120000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.807 10.807 10.807 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 4 14 total: 22 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.2532454037149894E-002 0.0000000000000000 9.2532454037149894E-002 -0.0000000000000000 -9.2532454037149894E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 56 total: 88 POSCAR_STRCT atoms = 88 Accepted radius = 11 with 88 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/695f804c-602e-4ea9-a18a-974a37cbbe85/La4Zr4O14/Dir_lammps ['La', 'Zr', 'O'] elements: ['La', 'Zr', 'O'] counts: [16, 16, 56] solid atom IDs: 1:88 liquid atom IDs: 89:176 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 = 9350.35089 Pressure trial 2: scale=1.01 Pressure = -25263.9428 Pressure trial 3: scale=1.0050000000000001 Pressure = -8638.8975 Pressure trial 4: scale=1.0000000000000002 Pressure = 9350.79514 Pressure trial 5: scale=1.0025000000000002 Pressure = 322.393296 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=1.0025000000000002 Pressure = 20425.599 Pressure trial 2: scale=1.0125000000000002 Pressure = -14847.62802 Pressure trial 3: scale=1.0075000000000003 Pressure = 2208.915888 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=1.0075000000000003 Pressure = 26366.2031 Pressure trial 2: scale=1.0175000000000003 Pressure = -6844.446524 Pressure trial 3: scale=1.0125000000000004 Pressure = 12898.216161 Pressure trial 4: scale=1.0150000000000003 Pressure = 4106.294352 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.0150000000000003 Pressure = 33153.25514 Pressure trial 2: scale=1.0250000000000004 Pressure = -191.73575 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 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': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6623.6079052752366 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0250000000000004 Pressure = 38205.80999 Pressure trial 2: scale=1.0350000000000004 Pressure = 38775.6976 Pressure trial 3: scale=1.0450000000000004 Pressure = 15542.0212 Pressure trial 4: scale=1.0550000000000004 Pressure = -1074.28487 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD. 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 FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2050.4090095999995 10811.647206441348 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.0250000000000004 Pressure = 30050.955 Pressure trial 2: scale=1.0350000000000004 Pressure = 16634.6021 Pressure trial 3: scale=1.0450000000000004 Pressure = 9399.56162 Pressure trial 4: scale=1.0550000000000004 Pressure = -4045.123563 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2452.1437833000000 10428.482044728007 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.0550000000000004 Pressure = -17580.848697 Pressure trial 2: scale=1.0500000000000005 Pressure = -7282.414273 Pressure trial 3: scale=1.0450000000000006 Pressure = 3981.60568 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0450000000000006 Pressure = -3376.490508 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0450000000000006 Pressure = 11138.737624 Pressure trial 2: scale=1.0550000000000006 Pressure = -6835.645635 Pressure trial 3: scale=1.0500000000000007 Pressure = -2901.36094 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2800, 2800, 4 Adaptive temp step = 100 2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.0550000000000004 Pressure = 5007.39113 Pressure trial 2: scale=1.0650000000000004 Pressure = -12259.77296 Pressure trial 3: scale=1.0600000000000005 Pressure = -6827.865828 Pressure trial 4: scale=1.0550000000000006 Pressure = -2397.977863 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0550000000000006 Pressure = -877.11864 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0550000000000006 Pressure = -4611.646023 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2598.7187243001786 108.68711155961472 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.7187243001786 108.68711155961472 possibilities: current fit 0 2598.7187243001786 108.68711155961472 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 -8.943864 0.129889 1010.606420 15.227048 -125.784619 -0.00000083 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -8.872364 0.193650 1506.701545 15.438318 3588.985367 -0.00000101 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -8.750268 0.255673 1989.274245 16.052643 -755.927135 -0.00000160 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2400/1 -8.678176 0.304179 2366.674945 15.975653 10789.752140 -0.00000629 down 1.62263037e-07 solid solid solid 0.00000000e+00 2.56144704e-07 Both original halves agree 31100 RESOLVED 2400/2 -8.549052 0.306326 2383.379750 17.458104 1892.499008 0.00000101 up 8.82277488e-07 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 2400/3 -8.613827 0.311784 2425.851370 16.777260 -6277.010025 -0.00000383 down 8.54617806e-07 solid solid solid 4.86543506e-07 3.70952724e-07 Both original halves agree 11300 RESOLVED 2400/4 -8.628836 0.309435 2407.575560 16.707261 -15289.488532 -0.00000763 down 6.11949301e-07 solid solid solid 0.00000000e+00 8.83560097e-07 Both original halves agree 11400 RESOLVED 2800/1 -8.360163 0.355388 2765.108220 19.690677 3123.238080 0.00000477 up 1.91109120e-05 liquid liquid liquid 1.89418755e-05 1.92799485e-05 Both original halves agree 21100 RESOLVED 2800/2 -8.440091 0.358607 2790.155390 17.917868 8408.767190 0.00000871 up 1.64600654e-05 liquid liquid liquid 1.47140496e-05 1.11803267e-05 Both original halves agree 11200 RESOLVED 2800/3 -8.406530 0.361062 2809.255105 18.695724 8440.504086 0.00000296 up 2.76497109e-05 liquid liquid liquid 3.80723012e-05 1.72271207e-05 Both original halves agree 11300 RESOLVED 2800/4 -8.396066 0.358220 2787.150160 18.749275 6488.324948 0.00000671 up 4.69901890e-05 liquid liquid liquid 3.01130322e-05 6.38673458e-05 Both original halves agree 11400 RESOLVED 500/1 -9.011974 0.065168 507.043444 14.973339 -270.170817 -0.00000030 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/695f804c-602e-4ea9-a18a-974a37cbbe85/La4Zr4O14/Dir_lammps/cost_table.out Collected 47 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 47 Total wall time = 8:23:09 Total seconds = 30189 Total GPU hours = 8.39 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2598.7187243001786 STD_LMP = 108.68711155961472 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.61534872 PBE_energy_eV_per_atom = -8.66504185 N_solid_PBE = 4 SEM_lammps_solid_PBE = 2.85708539e-02 eV/atom SEM_PBE_solid = 2.77259967e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.38619048 PBE_energy_eV_per_atom = -8.44181614 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.48815239e-02 eV/atom SEM_PBE_liquid = 1.43774852e-02 eV/atom DH_LMP_raw_PBE = 0.22915824 eV/atom DH_LMP_PBE = 0.22915824 eV/atom DH_PBE = 0.22322572 eV/atom STD_DH_LMP_PBE = 3.22141808e-02 eV/atom STD_DH_PBE = 3.12320825e-02 eV/atom COV_DH_PBE_LMP = 1.00508329e-03 (eV/atom)^2 DH_raw_PBE = 0.22322572 eV/atom MT_PBE = 2531.44226602 K STD_PBE = 107.10146474 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2598.7187243001786 STD_LMP = 108.68711155961472 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.61534872 R2SCAN_energy_eV_per_atom = -16.67642676 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 2.85708539e-02 eV/atom SEM_R2SCAN_solid = 3.20438878e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.38619048 R2SCAN_energy_eV_per_atom = -16.41950371 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.48815239e-02 eV/atom SEM_R2SCAN_liquid = 1.73031808e-02 eV/atom DH_LMP_raw_R2SCAN = 0.22915824 eV/atom DH_LMP_R2SCAN = 0.22915824 eV/atom DH_R2SCAN = 0.25692305 eV/atom STD_DH_LMP_R2SCAN = 3.22141808e-02 eV/atom STD_DH_R2SCAN = 3.64171774e-02 eV/atom COV_DH_R2SCAN_LMP = 1.17108189e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.25692305 eV/atom MT_R2SCAN = 2913.57950372 K STD_R2SCAN = 124.32460778 K === DFT corrections end ===