======================================================================================================= 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: -11.407832180000000 -1.6449827100000001 2.8055663500000003 0.99200171999999931 -9.8698962600000009 -5.6113776600000005 3.9679130799999989 -6.5799308400000003 8.4171277300000007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.862 11.397 11.397 80.406 94.593 94.592 In UNIT-cell, number of atoms: 2 1 1 total: 4 Inverse Matrix is: -7.9424735126748039E-002 -3.0541820250631754E-003 2.4437456819281771E-002 -2.0263637502508050E-002 -7.0922731258778210E-002 -4.0527275005016114E-002 2.1600849824768616E-002 -5.4002737328154769E-002 7.5603893536040009E-002 In SUPER-cell, number of atoms: 60 30 30 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps ['Zr', 'C', 'N'] elements: ['Zr', 'C', 'N'] counts: [60, 30, 30] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -9015.317440 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 20338.167800 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 5488.056208 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -9015.317440 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -1893.708883 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 26079.611700 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -31462.582800 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -2957.840434 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 22563.033100 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -28713.585500 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -5471.335120 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 22563.033100 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 8092.035970 New scale = 1.00875 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 82162.904700 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = 32178.245540 New scale = 1.02875 ============================== Iteration 3 Current scale = 1.02875 Pressure = -4879.531810 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/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 = 6622.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6616.0920690390803 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: 1.02875 ============================== Iteration 1 Current scale = 1.02875 Pressure = 75651.732410 New scale = 1.03875 ============================== Iteration 2 Current scale = 1.03875 Pressure = 34695.142900 New scale = 1.04875 ============================== Iteration 3 Current scale = 1.04875 Pressure = 6703.498522 New scale = 1.05875 ============================== Iteration 4 Current scale = 1.05875 Pressure = -12283.528497 Step reduced to 0.005 New scale = 1.0537500000000002 ============================== Iteration 5 Current scale = 1.0537500000000002 Pressure = -8521.867450 New scale = 1.0487500000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9733.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9709.2907370015455 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0487500000000003 ============================== Iteration 1 Current scale = 1.0487500000000003 Pressure = 46899.606500 New scale = 1.0587500000000003 ============================== Iteration 2 Current scale = 1.0587500000000003 Pressure = 24693.819890 New scale = 1.0687500000000003 ============================== Iteration 3 Current scale = 1.0687500000000003 Pressure = 3582.603059 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14290.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14322.887939795983 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0687500000000003 ============================== Iteration 1 Current scale = 1.0687500000000003 Pressure = -18163.785242 Step reduced to 0.005 New scale = 1.0637500000000004 ============================== Iteration 2 Current scale = 1.0637500000000004 Pressure = -8672.349588 New scale = 1.0587500000000005 ============================== Iteration 3 Current scale = 1.0587500000000005 Pressure = 2563.206910 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13772.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13800.692446229306 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0587500000000005 ============================== Iteration 1 Current scale = 1.0587500000000005 Pressure = 417.056440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0587500000000005 ============================== Iteration 1 Current scale = 1.0587500000000005 Pressure = -11864.342490 Step reduced to 0.005 New scale = 1.0537500000000006 ============================== Iteration 2 Current scale = 1.0537500000000006 Pressure = 6418.708568 Step reduced to 0.0025 New scale = 1.0562500000000006 ============================== Iteration 3 Current scale = 1.0562500000000006 Pressure = 7385.782500 New scale = 1.0587500000000005 ============================== Iteration 4 Current scale = 1.0587500000000005 Pressure = -414.232660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0587500000000005 ============================== Iteration 1 Current scale = 1.0587500000000005 Pressure = -1118.303899 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0687500000000003 ============================== Iteration 1 Current scale = 1.0687500000000003 Pressure = -9877.056150 Step reduced to 0.005 New scale = 1.0637500000000004 ============================== Iteration 2 Current scale = 1.0637500000000004 Pressure = 390.727845 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = 17488.160400 New scale = 1.0737500000000004 ============================== Iteration 2 Current scale = 1.0737500000000004 Pressure = -14802.447350 Step reduced to 0.005 New scale = 1.0687500000000005 ============================== Iteration 3 Current scale = 1.0687500000000005 Pressure = -8277.716042 New scale = 1.0637500000000006 ============================== Iteration 4 Current scale = 1.0637500000000006 Pressure = 4903.472040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0637500000000006 ============================== Iteration 1 Current scale = 1.0637500000000006 Pressure = 13228.580460 New scale = 1.0737500000000006 ============================== Iteration 2 Current scale = 1.0737500000000006 Pressure = -12958.147147 Step reduced to 0.005 New scale = 1.0687500000000008 ============================== Iteration 3 Current scale = 1.0687500000000008 /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps ['Zr', 'C', 'N'] elements: ['Zr', 'C', 'N'] counts: [60, 30, 30] solid atom IDs: 1:120 liquid atom IDs: 121:240 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 3 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3431.99 K Uncertainty = 231.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3431.1353234037056 231.16708067259023 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 0 3 3 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0637500000000006 ============================== Iteration 1 Current scale = 1.0637500000000006 Pressure = 9446.834640 New scale = 1.0737500000000006 ============================== Iteration 2 Current scale = 1.0737500000000006 Pressure = -9048.035760 Step reduced to 0.005 New scale = 1.0687500000000008 ============================== Iteration 3 Current scale = 1.0687500000000008 Pressure = -2318.543320 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3398.58 K Uncertainty = 107.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3399.1012543602492 107.78738559465138 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 0 4 4 current fit 1 3399.1012543602492 107.78738559465138 possibilities: current fit 0 3399.1012543602492 107.78738559465138 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 -9.834215 0.127597 991.260145 12.988636 -1068.357847 0.00000035 up 4.680e-09 1500/1 -9.763880 0.190733 1481.745715 13.183127 -419.962304 0.00000065 up 5.370e-09 2000/1 -9.659863 0.260298 2022.175920 13.311934 23415.608010 -0.00001306 down 1.780e-08 2800/1 -9.556730 0.366433 2846.712810 13.576614 28542.145640 -0.00003036 down 1.390e-07 3200/1 -9.314866 0.411951 3200.327730 14.626902 -19952.889465 -0.00003109 down 3.440e-08 3200/2 -9.404736 0.422744 3284.175635 14.174011 552.521391 -0.00003121 down 1.020e-07 3200/3 -9.290536 0.417856 3246.197865 14.793071 -27858.679815 -0.00002760 down 1.680e-07 3200/4 -9.382158 0.412290 3202.956735 14.375865 -12832.067455 -0.00003681 down 1.090e-07 3600/1 -8.951850 0.463356 3599.679165 15.895327 -4232.168725 -0.00000298 down 1.390e-05 3600/2 -9.055090 0.468252 3637.710540 15.583083 -12800.107671 -0.00000963 down 9.100e-06 3600/3 -8.932960 0.464042 3605.004115 15.891791 -2310.544247 0.00000504 up 1.410e-05 3600/4 -8.833050 0.456882 3549.385525 16.176929 6378.658006 0.00001717 up 4.590e-05 500/1 -9.900396 0.064457 500.744116 12.780761 1443.653794 -0.00000006 down 1.970e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3399.25 K Uncertainty = 107.98 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/4abd9009-dd94-4b92-8ce0-dff22b295d28/Zr2CN/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 55 Total wall time = 38:11:51 Total seconds = 137511 Total GPU hours = 38.20 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3399.2530614744214 STD_LMP = 107.97840968651485 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.37443729 PBE_energy_eV_per_atom = -9.43011025 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.94238052 PBE_energy_eV_per_atom = -8.99702416 DH_LMP_raw_PBE = 0.43205677 eV/atom DH_LMP_PBE = 0.36060951 eV/atom DH_PBE = 0.36163883 eV/atom Cp_solid_PBE = 1.78618143e-04 eV/atom/K Cp_liquid_PBE = 1.78618143e-04 eV/atom/K Cp_avg_PBE = 1.78618143e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.43308608 eV/atom MT_PBE = 3408.95579747 K