======================================================================================================= 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) ======================================================================================================= *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -13.016881980000001 11.118382960000000 9.6288047200000015 0.0000000000000000 11.118382960000000 -9.6288047200000015 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.017 14.708 14.708 81.787 90.000 90.000 In UNIT-cell, number of atoms: 4 2 total: 6 Inverse Matrix is: 0.0000000000000000 4.4970568274075709E-002 4.4970568274075709E-002 0.0000000000000000 5.1927525226620225E-002 -5.1927525226620225E-002 -7.6823313104971383E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 64 32 total: 96 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps ['In', 'Bi'] elements: ['In', 'Bi'] counts: [64, 32] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 15468.848400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 5784.594950 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -2062.054328 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 13008.014330 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 5723.374990 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 30.033463 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 11345.942484 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 5162.169890 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = -191.024520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 9482.719120 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 5438.976600 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 1779.849020 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/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 = 2289.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2288.4793573132110 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 Start running job (temp, id) 250 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -9079.625370 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -5440.653320 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -1500.227370 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/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 = 2087.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 252.43026114099999 2088.3178787600800 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 Start running job (temp, id) 375 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -5718.178750 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -1951.464716 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/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 = 1737.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 377.55775199999999 1734.8041292064174 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 Start running job (temp, id) 375 1100 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -2619.689258 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 = -1903.990790 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 = -2611.615900 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -1641.937540 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 = -1848.585812 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 = -1652.988555 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 1 | 3 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 621.06 K Uncertainty = 442.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 620.52218468368346 442.60935128964184 250 1 0 1 375 4 0 4 500 1 3 4 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 next job: 1 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 750.00000000000000 K 375, 375, 4 Adaptive temp step = 100 500, 500, 4 Adaptive temp step = 100 750, 750, 1 Adaptive temp step = 100 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 6534.683210 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -505.049277 Converged! Now running full trajectory... Completed! ============================== 750, 750, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 1 | 3 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 488.52 K Uncertainty = 64.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 488.45418938668666 63.943268948970974 250 1 0 1 375 4 0 4 500 1 3 4 750 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 next job: 1 MD duplicate(s) at 625.00000000000000 K next job: 1 MD duplicate(s) at 625.00000000000000 K 375, 375, 4 Adaptive temp step = 100 500, 500, 4 Adaptive temp step = 100 625, 625, 1 Adaptive temp step = 100 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -2871.318937 Converged! Now running full trajectory... Completed! ============================== 625, 625, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 1 | 3 | 4 625 | 0 | 1 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 479.58 K Uncertainty = 43.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 479.58775568400904 43.197346035582214 250 1 0 1 375 4 0 4 500 1 3 4 625 0 1 1 750 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 next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 375, 375, 4 Adaptive temp step = 100 500, 500, 4 Adaptive temp step = 100 500, 500, 4 Adaptive temp step = 100 625, 625, 4 Adaptive temp step = 100 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -2404.819151 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -2328.039919 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1640.370924 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 625, 625, 4 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 1 | 3 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 473.96 K Uncertainty = 32.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 473.94684883349674 32.153020666771582 250 1 0 1 375 4 0 4 500 1 3 4 625 0 4 4 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 473.94684883349674 32.153020666771582 possibilities: current fit 0 473.94684883349674 32.153020666771582 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 -2.900015 0.128166 996.727585 35.857666 -2054.498518 0.00000399 up 1.050e-04 1500/1 -2.845182 0.191803 1491.621665 38.136096 -1137.267973 0.00000478 up 1.830e-04 2000/1 -2.787891 0.257489 2002.453600 40.514033 1554.026658 0.00000627 up 1.310e-04 250/1 -3.065776 0.032231 250.655890 30.338608 593.616164 0.00000005 up 1.320e-07 375/1 -3.044000 0.048028 373.505838 30.910435 -588.740880 0.00000038 up 1.780e-06 375/2 -3.045531 0.048682 378.588872 30.927846 -784.361042 -0.00000029 down 9.650e-07 375/3 -3.045502 0.048272 375.404948 30.955530 -877.221442 0.00000028 up 7.700e-07 375/4 -3.044972 0.048059 373.748853 30.974449 -995.398071 0.00000062 up 3.520e-07 500/1 -2.995613 0.062750 487.997056 32.171700 63.048614 0.00000443 up 1.600e-05 500/2 -2.992453 0.063533 494.083728 32.514532 -1254.949187 0.00000467 up 2.150e-05 500/3 -3.000702 0.063563 494.317376 32.293228 -1463.433640 0.00000254 up 7.270e-08 500/4 -2.995466 0.063595 494.571595 32.361091 -838.444759 0.00000343 up 1.700e-05 625/1 -2.961122 0.079896 621.337044 33.544679 -1776.706777 0.00000239 up 3.050e-05 625/2 -2.961332 0.080379 625.095747 33.588439 -1984.577943 0.00000226 up 4.030e-05 625/3 -2.960135 0.080088 622.829205 33.712037 -2405.299559 0.00000217 up 4.960e-05 625/4 -2.961655 0.080346 624.835146 33.390708 -571.443485 0.00000190 up 5.060e-05 750/1 -2.937767 0.096440 749.997280 34.566778 -2769.037558 0.00000326 up 6.410e-05 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 1 | 3 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 473.95 K Uncertainty = 32.23 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/45a63d0d-e119-4afc-b7b5-27199ab59a94/In4Bi2/Dir_lammps/cost_table.out Collected 46 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 46 Total wall time = 21:59:30 Total seconds = 79170 Total GPU hours = 21.99 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 473.9479227974133 STD_LMP = 32.23211655069106 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.03603298 PBE_energy_eV_per_atom = -2.92732523 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -2.99134286 PBE_energy_eV_per_atom = -2.88089535 DH_LMP_raw_PBE = 0.04469011 eV/atom DH_LMP_PBE = 0.02358398 eV/atom DH_PBE = 0.02532374 eV/atom Cp_solid_PBE = 2.83734792e-04 eV/atom/K Cp_liquid_PBE = 1.38387933e-04 eV/atom/K Cp_avg_PBE = 2.11061362e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.04642988 eV/atom MT_PBE = 508.91052853 K