======================================================================================================= 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 9.6288047199999998 6.5084409900000004 -8.3387872200000004 -4.8144023599999999 6.5084409900000004 8.3387872200000004 -4.8144023599999999 6.5084409900000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.622 11.622 11.622 91.696 91.696 91.696 In UNIT-cell, number of atoms: 4 2 total: 6 Inverse Matrix is: 0.0000000000000000 -5.9960757698767617E-002 5.9960757698767617E-002 6.9236700302160309E-002 -3.4618350151080154E-002 -3.4618350151080154E-002 5.1215542069980927E-002 5.1215542069980927E-002 5.1215542069980927E-002 In SUPER-cell, number of atoms: 36 18 total: 54 POSCAR_STRCT atoms = 54 Accepted radius = 11 with 54 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps ['In', 'Bi'] elements: ['In', 'Bi'] counts: [36, 18] solid atom IDs: 1:54 liquid atom IDs: 55:108 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 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 19373.537400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 9474.139700 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 1227.680895 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 16089.581670 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 8902.408812 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 2546.610010 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 12755.717350 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 7177.535620 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 2195.642509 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 8499.769760 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 4742.573657 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 0 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 0.00 K Uncertainty = 2287.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2281.4206187089467 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 250.0 K 250, 250, 1 Adaptive temp step = 100 250 Start running job (temp, id) 250 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -8407.287410 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -4836.397925 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 252.43 K Uncertainty = 2081.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 252.43026114099999 2087.2026977275668 250 1 0 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 375.00000000000000 K 375, 375, 1 Adaptive temp step = 100 375 Start running job (temp, id) 375 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 960.344026 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 377.56 K Uncertainty = 1740.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 377.55775199999999 1733.9143629714949 250 1 0 1 375 1 0 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 375, 375, 4 Adaptive temp step = 100 375 Start running job (temp, id) 375 1100 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 1364.634887 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1200 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 1770.662817 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1300 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 1309.914785 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2452.287835 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3328.635430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2495.629889 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 436.71 K Uncertainty = 34.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 436.80128693137573 34.614337498702888 250 1 0 1 375 4 0 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 436.80128693137573 34.614337498702888 possibilities: current fit 0 436.80128693137573 34.614337498702888 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 ------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------ 1000/1 -2.918781 0.127832 998.194166 35.307573 -2218.181519 0.00000215 up 1.670e-04 P1 (1) 1500/1 -2.848250 0.192542 1503.493810 37.976133 -992.684897 0.00000347 up 1.300e-04 P1 (1) 2000/1 -2.799659 0.256600 2003.695450 39.925009 1930.749073 0.00000607 up 1.600e-04 P1 (1) 250/1 -3.072463 0.032240 251.752407 30.342867 1872.086284 0.00000010 up 6.980e-08 P1 (1) 375/1 -3.051418 0.047755 372.899974 31.061782 -1053.853247 0.00000033 up 8.140e-07 P1 (1) 375/2 -3.048942 0.047879 373.872252 30.899012 1148.178161 -0.00000216 down 1.410e-06 P1 (1) 375/3 -3.037937 0.048086 375.483824 31.402106 -840.202877 -0.00000055 down 2.430e-06 P1 (1) 375/4 -3.047026 0.048479 378.557175 30.928180 555.691999 -0.00000223 down 1.380e-06 P1 (1) 500/1 -2.994919 0.063557 496.297182 32.467798 -1016.449596 0.00000177 up 2.520e-05 P1 (1) 500/2 -2.994941 0.064406 502.924157 32.552229 -1738.484344 0.00000097 up 2.820e-05 P1 (1) 500/3 -2.993269 0.064651 504.832948 32.526624 -1265.838291 0.00000030 up 3.550e-05 P1 (1) 500/4 -2.994444 0.062749 489.985758 32.400405 885.010787 0.00000137 up 2.180e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 436.61 K Uncertainty = 34.58 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/cost_table.out Collected 32 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 32 Total wall time = 3:09:23 Total seconds = 11363 Total GPU hours = 3.16 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 436.60759801032975 STD_LMP = 34.57767895938788 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.04533299 PBE_energy_eV_per_atom = -2.91936488 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -2.99719574 PBE_energy_eV_per_atom = -2.87206082 DH_LMP_raw_PBE = 0.04813725 eV/atom DH_LMP_PBE = 0.02565323 eV/atom DH_PBE = 0.02482005 eV/atom Cp_solid_PBE = 2.19746481e-04 eV/atom/K Cp_liquid_PBE = 1.39997722e-04 eV/atom/K Cp_avg_PBE = 1.79872102e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.04730406 eV/atom MT_PBE = 422.42713921 K