==================================================================================================== 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: 8.1233110400000008 -12.128102360000002 0.0000000000000000 -9.0155060299999992 -6.0385170600000002 8.1400791499999983 -8.9737963300000008 -6.0105819799999995 -11.533796830000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.597 13.565 15.801 83.756 90.000 90.000 In UNIT-cell, number of atoms: 12 10 total: 22 Inverse Matrix is: 3.8123462823413140E-002 -4.4974809532818565E-002 -3.1741369711063096E-002 -5.6918323499665642E-002 -3.0123786554176340E-002 -2.1260128859812859E-002 5.0969568325551715E-009 5.0690702981626465E-002 -5.0926305900640678E-002 In SUPER-cell, number of atoms: 96 80 total: 176 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/Cu12Sn10/Dir_lammps ['Cu', 'Sn'] elements: ['Cu', 'Sn'] counts: [96, 80] 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 = 21942.067600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 2379.096721 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 27359.607600 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 9456.233790 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = -5268.609020 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = 1863.163620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 30267.093200 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 15244.110500 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = 3798.598490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 25052.455423 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 14433.172800 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = 4620.094500 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/Cu12Sn10/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7578.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7599.5609736269798 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 15648.587553 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 2474.339450 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/Cu12Sn10/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7611.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7581.3058107958386 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 10078.244569 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -3090.088021 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/Cu12Sn10/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 --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1014.72 K Uncertainty = 3502.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1014.7184720000000 3496.5931606348508 500 1 0 1 1000 1 0 1 1125 0 1 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 1283.210180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 762.610251 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 3774.686900 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -3646.624950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -5522.000101 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 683.303439 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 2144.674877 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/Cu12Sn10/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 --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1061.91 K Uncertainty = 33.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1061.6497694049986 33.812329870022701 500 1 0 1 1000 4 0 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 1061.6497694049986 33.812329870022701 possibilities: current fit 0 1061.6497694049986 33.812329870022701 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 -3.893844 0.128680 998.344281 20.111578 -485.125569 0.00000254 up 4.320e-07 P1 (1) 1000/2 -3.905377 0.128457 996.620882 19.982777 -77.107313 0.00000120 up 1.760e-07 P1 (1) 1000/3 -3.908484 0.128516 997.076517 19.921081 1028.538053 0.00000089 up 1.290e-06 P1 (1) 1000/4 -3.899163 0.127752 991.147805 20.048813 67.765191 0.00000043 up 2.010e-07 P1 (1) 1125/1 -3.779219 0.143581 1113.956170 21.063244 2325.918429 0.00000942 up 6.210e-05 P1 (1) 1125/2 -3.771121 0.144717 1122.770815 21.303161 -2393.184464 0.00000676 up 4.470e-05 P1 (1) 1125/3 -3.771524 0.143414 1112.658605 21.318632 -2481.928295 0.00000998 up 4.890e-05 P1 (1) 1125/4 -3.769528 0.144290 1119.452740 21.394239 -3875.633196 0.00000944 up 5.500e-05 P1 (1) 1250/1 -3.742658 0.160148 1242.489175 21.868045 -4861.838297 0.00000497 up 7.750e-05 P1 (1) 1500/1 -3.702744 0.191274 1483.976360 22.485001 -3307.893276 0.00000468 up 8.940e-05 P1 (1) 2000/1 -3.628820 0.256140 1987.230120 23.604351 -208.284566 0.00000475 up 1.750e-04 P1 (1) 500/1 -4.002211 0.064430 499.875832 19.025811 206.262192 -0.00000016 down 3.170e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/Cu12Sn10/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 --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1061.70 K Uncertainty = 33.92 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/22c5c14f-a46e-4ac5-b063-557c414d37b3/Cu12Sn10/Dir_lammps/cost_table.out Collected 35 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 35 Total wall time = 12:00:06 Total seconds = 43206 Total GPU hours = 12.00 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1061.700198179294 STD_LMP = 33.92029263423352 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.90339205 PBE_energy_eV_per_atom = -3.62130737 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.76858509 PBE_energy_eV_per_atom = -3.48660795 DH_LMP_raw_PBE = 0.13480696 eV/atom DH_LMP_PBE = 0.11259597 eV/atom DH_PBE = 0.11248842 eV/atom Cp_solid_PBE = 1.96452841e-04 eV/atom/K Cp_liquid_PBE = 1.58922974e-04 eV/atom/K Cp_avg_PBE = 1.77687908e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.13469941 eV/atom MT_PBE = 1060.68609533 K