======================================================================================================= 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: -4.5566906800000009 6.4441324000000000 -7.8924209200000002 -9.1133813600000000 -6.4441324000000000 0.0000000000000000 -4.5566906800000009 6.4441324000000000 7.8924209200000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.162 11.162 11.162 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.6576252015128367E-002 -7.3152504030256735E-002 -3.6576252015128367E-002 5.1726642570741298E-002 -5.1726642570741312E-002 5.1726642570741298E-002 -6.3351917626816079E-002 0.0000000000000000 6.3351917626816079E-002 In SUPER-cell, number of atoms: 32 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps ['Ba', 'O'] elements: ['Ba', 'O'] counts: [32, 32] 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 = 12426.301470 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -4938.985810 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 8521.901708 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -4912.421759 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 8063.127490 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -3629.118129 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 23052.792100 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 14314.049393 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 9115.081420 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 3776.511110 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- 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 = 6625.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6630.5933523140920 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 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 16425.736450 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 10190.410370 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 6755.070850 New scale = 1.09 ============================== Iteration 4 Current scale = 1.09 Pressure = 1495.011155 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- 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 = 10798.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10791.327931370308 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 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 8875.496340 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 4941.507362 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10868.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10879.534659282834 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -6748.249114 Step reduced to 0.005 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = -5792.339170 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = 6306.632930 Step reduced to 0.0025 New scale = 1.0525000000000002 ============================== Iteration 4 Current scale = 1.0525000000000002 Pressure = 5822.948190 New scale = 1.0550000000000002 ============================== Iteration 5 Current scale = 1.0550000000000002 Pressure = 5397.473511 New scale = 1.0575 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0575 ============================== Iteration 1 Current scale = 1.0575 Pressure = 1726.049870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0575 ============================== Iteration 1 Current scale = 1.0575 Pressure = 215.094344 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = -4516.238815 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2440.498448 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3992.794070 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2196.76 K Uncertainty = 107.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.5808746433627 107.81871747515929 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2197.5808746433627 107.81871747515929 possibilities: current fit 0 2197.5808746433627 107.81871747515929 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 -5.779752 0.127640 995.238260 23.506841 1018.545433 -0.00000000 down 4.850e-08 1500/1 -5.706039 0.192378 1500.017890 24.259451 235.086655 0.00000002 up 1.630e-07 P1 (1) 2000/1 -5.612347 0.255015 1988.412815 25.401952 1020.851497 -0.00000672 down 5.390e-08 P1 (1) 2000/2 -5.611893 0.255321 1990.800020 25.511741 -945.549750 -0.00000468 down 7.280e-08 P1 (1) 2000/3 -5.602467 0.255164 1989.579680 25.681669 -4376.613123 -0.00000722 down 2.450e-07 P1 (1) 2000/4 -5.620154 0.259451 2023.007335 25.280540 -159.348164 -0.00000587 down 1.940e-07 P1 (1) 2400/1 -5.429808 0.307975 2401.356270 27.507538 10584.814285 0.00000945 up 1.170e-05 P1 (1) 2400/2 -5.382348 0.301569 2351.407020 28.463321 13035.594075 0.00000977 up 5.360e-05 P1 (1) 2400/3 -5.443881 0.300235 2341.005045 27.345308 9444.941640 0.00001115 up 7.310e-06 P1 (1) 2400/4 -5.443415 0.301261 2349.005395 28.204125 987.574342 0.00000318 up 6.350e-06 P1 (1) 2800/1 -5.284936 0.360225 2808.761730 31.255505 4525.121664 0.00000320 up 1.000e-04 P1 (1) 500/1 -5.846517 0.063393 494.289892 22.871210 -2200.082686 0.00000032 up 2.190e-08 Fm-3m (225) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.06 K Uncertainty = 108.00 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/cost_table.out Collected 38 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 38 Total wall time = 5:02:33 Total seconds = 18153 Total GPU hours = 5.04 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2197.064947943596 STD_LMP = 108.00036039698617 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.62402270 PBE_energy_eV_per_atom = -5.61983212 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.40362736 PBE_energy_eV_per_atom = -5.39875249 DH_LMP_raw_PBE = 0.22039533 eV/atom DH_LMP_PBE = 0.13137981 eV/atom DH_PBE = 0.13206411 eV/atom Cp_solid_PBE = 1.48359211e-04 eV/atom/K Cp_liquid_PBE = 3.68576416e-04 eV/atom/K Cp_avg_PBE = 2.22538816e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.22107964 eV/atom MT_PBE = 2208.50858809 K