======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: -6.5687819200000002 -9.2896567200000000 7.5849700000000002 -3.2843878400000004 9.2896567499999989 9.4812186199999999 -12.042762420000001 3.0965522099999996 -5.6887336200000007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.674 13.674 13.674 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.2292343067988581E-002 -1.1532991470802702E-002 -6.2278055283185689E-002 -5.2192294462120883E-002 5.0561274896447135E-002 1.4679104147045654E-002 3.9951396210967112E-002 5.1936814681748829E-002 -3.5956256263870279E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 14 with 132 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/53cc8a1b-8065-4743-ac56-0bb5509013cc/ThC/Dir_lammps ['Th', 'C'] elements: ['Th', 'C'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Pressure trial 1: scale=1.0 Pressure = -132.66676 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 1000 Start running job (temp, id) 1000 1000 ... Pressure trial 1: scale=1.0 Pressure = 15859.5519 Pressure trial 2: scale=1.01 Pressure = -11527.45301 Pressure trial 3: scale=1.0050000000000001 Pressure = 374.099572 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 1500 Start running job (temp, id) 1500 1000 ... Pressure trial 1: scale=1.0050000000000001 Pressure = 25830.5434 Pressure trial 2: scale=1.0150000000000001 Pressure = 3477.962635 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 2000 Start running job (temp, id) 2000 1000 ... Pressure trial 1: scale=1.0150000000000001 Pressure = 26550.03896 Pressure trial 2: scale=1.0250000000000001 Pressure = 3005.658945 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 500, 500, 1 Adaptive temp step = 100 500 Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6625.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6616.0112167306570 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 Start running job (temp, id) 2800 1000 ... Pressure trial 1: scale=1.0250000000000001 Pressure = 17826.85183 Pressure trial 2: scale=1.0350000000000001 Pressure = 1139.72437 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10821.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10797.281460090504 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 Start running job (temp, id) 2400 1000 ... Pressure trial 1: scale=1.0250000000000001 Pressure = 16080.9267 Pressure trial 2: scale=1.0350000000000001 Pressure = -5300.121189 Pressure trial 3: scale=1.0300000000000002 Pressure = -237.09429 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10435.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10431.853317822155 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 Start running job (temp, id) 2400 1100 ... Pressure trial 1: scale=1.0300000000000002 Pressure = 6413.17137 Pressure trial 2: scale=1.0400000000000003 Pressure = -16185.795864 Pressure trial 3: scale=1.0350000000000004 Pressure = -4777.07454 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Start running job (temp, id) 2400 1200 ... Pressure trial 1: scale=1.0350000000000004 Pressure = -5058.65836 Pressure trial 2: scale=1.0300000000000005 Pressure = 2910.08363 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Start running job (temp, id) 2400 1300 ... Pressure trial 1: scale=1.0300000000000005 Pressure = 3090.50135 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Pressure trial 1: scale=1.0350000000000001 Pressure = 4977.53544 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Start running job (temp, id) 2800 1200 ... Pressure trial 1: scale=1.0350000000000001 Pressure = 4180.556925 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Start running job (temp, id) 2800 1300 ... Pressure trial 1: scale=1.0350000000000001 Pressure = 2593.18599 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.80 K Uncertainty = 109.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.7904985109385 109.08197213744626 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 2598.7904985109385 109.08197213744626 possibilities: current fit 0 2598.7904985109385 109.08197213744626 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 1000/1 -8.464929 0.128876 1000.820658 19.833131 -165.073181 0.00000022 up 6.45162287e-09 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 1500/1 -8.358977 0.193653 1503.857485 20.479477 3679.381911 -0.00000277 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 2000/1 -8.258046 0.259877 2018.142015 21.011006 -3682.494519 -0.00001329 down 1.16628658e-06 P1 (1) solid solid solid 0.00000000e+00 2.36914300e-06 Both original halves agree 2400/1 -8.165938 0.308319 2394.329910 21.313658 1318.238344 -0.00000260 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 2400/2 -8.177520 0.311233 2416.957050 21.334136 -5621.846178 -0.00001695 down 9.88730381e-07 P1 (1) solid solid solid 1.68955485e-08 1.96056521e-06 Both original halves agree 2400/3 -8.145963 0.308043 2392.185625 21.407937 -3862.300517 -0.00000537 down 6.18865176e-07 P1 (1) solid solid solid 2.97636481e-07 9.40093872e-07 Both original halves agree 2400/4 -8.132731 0.311828 2421.577670 21.499442 -314.207387 -0.00000589 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 2800/1 -7.854304 0.363785 2825.065615 23.234859 -6265.728035 0.00000706 up 4.41765404e-05 P1 (1) liquid liquid liquid 4.32845334e-05 4.50685475e-05 Both original halves agree 2800/2 -7.896176 0.355288 2759.079915 22.476979 6826.867837 0.00000841 up 1.93021751e-05 P1 (1) liquid liquid liquid 1.14048859e-05 2.59577349e-05 Both original halves agree 2800/3 -7.857961 0.361195 2804.949210 23.145565 234.902457 0.00000955 up 3.34411591e-05 P1 (1) liquid liquid liquid 3.57793913e-05 3.11029269e-05 Both original halves agree 2800/4 -7.838472 0.361657 2808.537685 23.524151 -1116.005512 0.00000583 up 5.14279740e-05 P1 (1) liquid liquid liquid 5.08441440e-05 5.20118041e-05 Both original halves agree 500/1 -8.531847 0.064127 497.998082 19.477458 96.608263 -0.00000006 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree ====================================================================================================================================================== Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.68 K Uncertainty = 109.09 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/53cc8a1b-8065-4743-ac56-0bb5509013cc/ThC/Dir_lammps/cost_table.out Collected 34 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 34 Total wall time = 1:54:08 Total seconds = 6848 Total GPU hours = 1.90 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2598.680474932394 STD_LMP = 109.08791655362035 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.17351449 PBE_energy_eV_per_atom = -8.22052239 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.18066032e-02 eV/atom SEM_PBE_solid = 1.19104022e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.86394015 PBE_energy_eV_per_atom = -7.93378372 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 6.10931381e-03 eV/atom SEM_PBE_liquid = 7.79066034e-03 eV/atom DH_LMP_raw_PBE = 0.30957434 eV/atom DH_LMP_PBE = 0.30957434 eV/atom DH_PBE = 0.28673867 eV/atom STD_DH_LMP_PBE = 1.32935922e-02 eV/atom STD_DH_PBE = 1.42320789e-02 eV/atom COV_DH_PBE_LMP = 1.87046803e-04 (eV/atom)^2 DH_raw_PBE = 0.28673867 eV/atom MT_PBE = 2406.98949335 K STD_PBE = 103.67877805 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2598.680474932394 STD_LMP = 109.08791655362035 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.17351449 R2SCAN_energy_eV_per_atom = -41.69456137 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.18066032e-02 eV/atom SEM_R2SCAN_solid = 1.40372366e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.86394015 R2SCAN_energy_eV_per_atom = -41.37463732 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 6.10931381e-03 eV/atom SEM_R2SCAN_liquid = 7.94617863e-03 eV/atom DH_LMP_raw_R2SCAN = 0.30957434 eV/atom DH_LMP_R2SCAN = 0.30957434 eV/atom DH_R2SCAN = 0.31992405 eV/atom STD_DH_LMP_R2SCAN = 1.32935922e-02 eV/atom STD_DH_R2SCAN = 1.61302749e-02 eV/atom COV_DH_R2SCAN_LMP = 2.12956181e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.31992405 eV/atom MT_R2SCAN = 2685.55974796 K STD_R2SCAN = 115.44254460 K === DFT corrections end ===