======================================================================================================= 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 0.0000000000000000 -10.900557920000001 -11.013524030000001 2.2250666200000002 0.0000000000000000 1.5733571299999998 11.125333100000001 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.901 11.236 11.236 86.628 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 0.0000000000000000 -8.8275313034994279E-002 1.7655062606998860E-002 0.0000000000000000 1.2483994134664621E-002 8.7388150325735589E-002 -9.1738423605385505E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 96 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/Dir_lammps ['Ir'] elements: ['Ir'] counts: [96] 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 = -35265.749600 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 5308.833514 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -15438.062500 Step reduced to 0.00125 New scale = 0.99625 ============================== Iteration 4 Current scale = 0.99625 Pressure = -5164.697890 New scale = 0.995 ============================== Iteration 5 Current scale = 0.995 Pressure = 5308.833514 Step reduced to 0.000625 New scale = 0.995625 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.995625 ============================== Iteration 1 Current scale = 0.995625 Pressure = 31442.174700 New scale = 1.005625 ============================== Iteration 2 Current scale = 1.005625 Pressure = -55861.179300 Step reduced to 0.005 New scale = 1.000625 ============================== Iteration 3 Current scale = 1.000625 Pressure = -15223.156460 New scale = 0.9956250000000001 ============================== Iteration 4 Current scale = 0.9956250000000001 Pressure = 31442.174700 Step reduced to 0.0025 New scale = 0.998125 ============================== Iteration 5 Current scale = 0.998125 Pressure = 7310.872678 New scale = 1.000625 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.000625 ============================== Iteration 1 Current scale = 1.000625 Pressure = 49065.787300 New scale = 1.010625 ============================== Iteration 2 Current scale = 1.010625 Pressure = -32019.904176 Step reduced to 0.005 New scale = 1.0056250000000002 ============================== Iteration 3 Current scale = 1.0056250000000002 Pressure = 7630.811890 Step reduced to 0.0025 New scale = 1.0081250000000002 ============================== Iteration 4 Current scale = 1.0081250000000002 Pressure = -13424.575600 Step reduced to 0.00125 New scale = 1.0068750000000002 ============================== Iteration 5 Current scale = 1.0068750000000002 Pressure = -3225.846360 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0068750000000002 ============================== Iteration 1 Current scale = 1.0068750000000002 Pressure = 112504.136800 New scale = 1.0168750000000002 ============================== Iteration 2 Current scale = 1.0168750000000002 Pressure = 31584.469690 New scale = 1.0268750000000002 ============================== Iteration 3 Current scale = 1.0268750000000002 Pressure = -32473.574430 Step reduced to 0.005 New scale = 1.0218750000000003 ============================== Iteration 4 Current scale = 1.0218750000000003 Pressure = 1755.112010 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/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 = 6632.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6626.8855305558700 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: 1.0218750000000003 ============================== Iteration 1 Current scale = 1.0218750000000003 Pressure = 71451.706310 New scale = 1.0318750000000003 ============================== Iteration 2 Current scale = 1.0318750000000003 Pressure = 16384.457500 New scale = 1.0418750000000003 ============================== Iteration 3 Current scale = 1.0418750000000003 Pressure = -31721.596550 Step reduced to 0.005 New scale = 1.0368750000000004 ============================== Iteration 4 Current scale = 1.0368750000000004 Pressure = -15089.324150 New scale = 1.0318750000000005 ============================== Iteration 5 Current scale = 1.0318750000000005 Pressure = 16384.457500 Step reduced to 0.0025 New scale = 1.0343750000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/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 = 10814.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10798.942847315066 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: 1.0218750000000003 ============================== Iteration 1 Current scale = 1.0218750000000003 Pressure = 43785.481600 New scale = 1.0318750000000003 ============================== Iteration 2 Current scale = 1.0318750000000003 Pressure = -10020.520073 Step reduced to 0.005 New scale = 1.0268750000000004 ============================== Iteration 3 Current scale = 1.0268750000000004 Pressure = 12323.912480 Step reduced to 0.0025 New scale = 1.0293750000000004 ============================== Iteration 4 Current scale = 1.0293750000000004 Pressure = 178.474290 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/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 = 10853.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10876.480979333624 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: 1.0218750000000003 ============================== Iteration 1 Current scale = 1.0218750000000003 Pressure = -8318.248890 Step reduced to 0.005 New scale = 1.0168750000000004 ============================== Iteration 2 Current scale = 1.0168750000000004 Pressure = 27775.172410 Step reduced to 0.0025 New scale = 1.0193750000000004 ============================== Iteration 3 Current scale = 1.0193750000000004 Pressure = 8121.262670 New scale = 1.0218750000000003 ============================== Iteration 4 Current scale = 1.0218750000000003 Pressure = -8318.248890 Step reduced to 0.00125 New scale = 1.0206250000000003 ============================== Iteration 5 Current scale = 1.0206250000000003 Pressure = -718.022430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0206250000000003 ============================== Iteration 1 Current scale = 1.0206250000000003 Pressure = 10514.753816 New scale = 1.0306250000000003 ============================== Iteration 2 Current scale = 1.0306250000000003 Pressure = -38723.080400 Step reduced to 0.005 New scale = 1.0256250000000005 ============================== Iteration 3 Current scale = 1.0256250000000005 Pressure = -15606.403108 New scale = 1.0206250000000006 ============================== Iteration 4 Current scale = 1.0206250000000006 Pressure = 10514.753820 Step reduced to 0.0025 New scale = 1.0231250000000005 ============================== Iteration 5 Current scale = 1.0231250000000005 Pressure = -2578.363370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0231250000000005 ============================== Iteration 1 Current scale = 1.0231250000000005 Pressure = 1353.387350 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: 1.0293750000000004 ============================== Iteration 1 Current scale = 1.0293750000000004 Pressure = -2308.702492 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0293750000000004 ============================== Iteration 1 Current scale = 1.0293750000000004 Pressure = 1745.283930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0293750000000004 ============================== Iteration 1 Current scale = 1.0293750000000004 Pressure = -1480.440540 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/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 = 2196.96 K Uncertainty = 107.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2196.9381321910887 107.56040904169409 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 2196.9381321910887 107.56040904169409 possibilities: current fit 0 2196.9381321910887 107.56040904169409 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 -8.731601 0.130064 1011.489393 14.676534 5157.039912 -0.00000065 down 1.420e-09 1500/1 -8.644804 0.192542 1497.367510 14.972594 -13599.461270 0.00000322 up 1.040e-10 2000/1 -8.584717 0.255823 1989.493675 14.912742 42708.738800 -0.00002604 down 9.360e-08 2000/2 -8.575564 0.256787 1996.993930 15.050528 14065.748183 -0.00001397 down 6.950e-08 2000/3 -8.577452 0.256089 1991.561550 15.001772 25420.062850 -0.00002294 down 7.200e-09 2000/4 -8.581946 0.260435 2025.360080 14.917763 43167.238700 -0.00003896 down 5.480e-08 2400/1 -8.101680 0.307940 2394.803960 17.077093 -22360.831034 0.00001762 up 4.540e-05 2400/2 -8.113262 0.312121 2427.314585 17.002337 -15763.474940 0.00001360 up 4.770e-05 2400/3 -8.109494 0.306634 2384.641420 17.009634 -15934.765255 0.00001540 up 3.980e-05 2400/4 -8.109726 0.307161 2388.744090 17.088235 -24375.567130 0.00001478 up 4.730e-05 2800/1 -8.013934 0.357363 2779.156020 17.476052 -19910.137290 0.00001643 up 4.610e-05 500/1 -8.795574 0.063084 490.596968 14.525835 368.786388 -0.00000017 down 1.540e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/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 = 2197.23 K Uncertainty = 107.62 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/59226d8c-3cac-4ce1-a86e-5816c26c091a/Ir/Dir_lammps/cost_table.out Collected 54 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 54 Total wall time = 26:00:47 Total seconds = 93647 Total GPU hours = 26.01 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2197.2330712150856 STD_LMP = 107.62239486729685 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.57335833 PBE_energy_eV_per_atom = -8.60979129 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.10401016 PBE_energy_eV_per_atom = -8.14285708 DH_LMP_raw_PBE = 0.46934818 eV/atom DH_LMP_PBE = 0.39342855 eV/atom DH_PBE = 0.39101458 eV/atom Cp_solid_PBE = 1.52527188e-04 eV/atom/K Cp_liquid_PBE = 2.27070964e-04 eV/atom/K Cp_avg_PBE = 1.89799076e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.46693421 eV/atom MT_PBE = 2183.75145985 K