==================================================================================================== 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: -2.5543810800000002 13.272953950000002 9.0310973299999997 -12.771905030000001 4.4243180800000008 -9.0310994700000009 -10.217524100000000 -8.8486360700000013 9.0311037499999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 16.256 16.256 16.256 87.878 92.123 87.878 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -9.3210489839218400E-003 -4.6605275988984569E-002 -3.7284211544112378E-002 4.8433623778873773E-002 1.6144529308622080E-002 -3.2289067691102000E-002 3.6909493785856499E-002 -3.6909493618778960E-002 3.6909493035153833E-002 In SUPER-cell, number of atoms: 35 total: 35 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps ['Cs'] elements: ['Cs'] counts: [35] 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 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 3701.931080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 4504.865890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 5783.655730 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 5538.788000 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 5296.729060 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 5056.488390 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 4688.149480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 6851.279250 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 6515.940710 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 6181.171590 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 5853.300910 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 5459.653750 New scale = 1.05 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/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 = 2291.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2287.4894379015341 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 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2881.436210 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 0 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 0 | 1 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 0.00 K Uncertainty = 875.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 877.00159807950752 250 0 1 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 125.0 K 125, 125, 1 Adaptive temp step = 100 Start running job (temp, id) 125 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2286.891490 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 0 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 125 | 0 | 1 | 1 250 | 0 | 1 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 338.29 K Uncertainty = 372.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 337.85470979998973 372.88984941783366 125 0 1 1 250 0 1 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 62.5 K 62, 62, 1 Adaptive temp step = 100 Start running job (temp, id) 62 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2172.412440 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 0 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 62 | 0 | 1 | 1 125 | 0 | 1 | 1 250 | 0 | 1 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 120.01 K Uncertainty = 165.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 119.69078437248187 164.33563479782438 62 0 1 1 125 0 1 1 250 0 1 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 31.0 K 31, 31, 1 Adaptive temp step = 100 Start running job (temp, id) 31 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2116.369497 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 31 | 1 | 0 | 1 62 | 0 | 1 | 1 125 | 0 | 1 | 1 250 | 0 | 1 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 48.90 K Uncertainty = 18.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 49.022009041011174 19.042075225729800 31 1 0 1 62 0 1 1 125 0 1 1 250 0 1 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 31.000000000000000 K next job: 4 MD duplicate(s) at 62.000000000000000 K 31, 31, 4 Adaptive temp step = 100 Start running job (temp, id) 31 1100 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2141.024947 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 31 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2136.633226 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 31 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2139.972607 Converged! Now running full trajectory... Completed! ============================== 62, 62, 4 Adaptive temp step = 100 Start running job (temp, id) 62 1100 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2220.752970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 62 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2235.171150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 62 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2259.475140 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 31 | 4 | 0 | 4 62 | 0 | 4 | 4 125 | 0 | 1 | 1 250 | 0 | 1 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 46.12 K Uncertainty = 8.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 46.163553996426423 8.6898776384670189 31 4 0 4 62 0 4 4 125 0 1 1 250 0 1 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 46.163553996426423 8.6898776384670189 possibilities: current fit 0 46.163553996426423 8.6898776384670189 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 31.000000000000000 K next job: 4 MD duplicate(s) at 62.000000000000000 K next job: 4 MD duplicate(s) at 46.500000000000000 K next job: 8 MD duplicate(s) at 31.000000000000000 K 31, 31, 4 Adaptive temp step = 100 62, 62, 4 Adaptive temp step = 100 46, 46, 4 Adaptive temp step = 100 Start running job (temp, id) 46 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2281.742640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 46 1100 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2304.513200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 46 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2310.804160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 46 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2323.463940 Converged! Now running full trajectory... Completed! ============================== 31, 31, 8 Adaptive temp step = 100 Start running job (temp, id) 31 1400 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2141.776202 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 31 1500 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2128.548470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 31 1600 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2102.790009 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 31 1700 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2050.569599 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 31 | 8 | 0 | 8 46 | 4 | 0 | 4 62 | 0 | 4 | 4 125 | 0 | 1 | 1 250 | 0 | 1 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 53.92 K Uncertainty = 4.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 53.903320353860131 4.4698787213106357 31 8 0 8 46 4 0 4 62 0 4 4 125 0 1 1 250 0 1 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 53.903320353860131 4.4698787213106357 possibilities: current fit 0 53.903320353860131 4.4698787213106357 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 46.000000000000000 K next job: 4 MD duplicate(s) at 62.000000000000000 K next job: 4 MD duplicate(s) at 54.000000000000000 K next job: 8 MD duplicate(s) at 46.000000000000000 K 46, 46, 4 Adaptive temp step = 100 62, 62, 4 Adaptive temp step = 100 54, 54, 4 Adaptive temp step = 100 Start running job (temp, id) 54 1000 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2247.630550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 54 1100 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2250.460740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 54 1200 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2275.188450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 54 1300 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2284.698090 Converged! Now running full trajectory... Completed! ============================== 46, 46, 8 Adaptive temp step = 100 Start running job (temp, id) 46 1400 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2309.944700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 46 1500 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2317.800120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 46 1600 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2289.312490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 46 1700 ... ============================== Iteration 1 Current scale = 1.0 Pressure = 2274.410990 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/92e8a59a-0075-4ef4-8d07-06f70d7e3719/Cs/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 31 | 8 | 0 | 8 46 | 8 | 0 | 8 54 | 0 | 4 | 4 62 | 0 | 4 | 4 125 | 0 | 1 | 1 250 | 0 | 1 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 50.03 K Uncertainty = 2.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 50.018251608904748 2.2030721069105978 31 8 0 8 46 8 0 8 54 0 4 4 62 0 4 4 125 0 1 1 250 0 1 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 50.018251608904748 2.2030721069105978 possibilities: current fit 0 50.018251608904748 2.2030721069105978 possibilities: 46, 46, 4 Adaptive temp step = 100 === PBE correction === N rows with PBE energy = 12 MT_LMP = 50.01825160890475 STD_LMP = 2.203072106910598 SOLID (PBE present only): lammps_poteng_eV_per_atom = -0.86980072 PBE_energy_eV_per_atom = -0.82650262 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -0.86212234 PBE_energy_eV_per_atom = -0.77204629 DH_LMP_raw_PBE = 0.00767838 eV/atom DH_LMP_PBE = 0.00563917 eV/atom DH_PBE = 0.05241712 eV/atom Cp_solid_PBE = 4.39933333e-04 eV/atom/K Cp_liquid_PBE = 6.98679149e-05 eV/atom/K Cp_avg_PBE = 2.54900624e-04 eV/atom/K DeltaT_PBE = 8.00 K DH_raw_PBE = 0.05445633 eV/atom MT_PBE = 464.92883151 K