======================================================================================================= 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: 5.3325304300000003 7.5413357399999992 6.1574740000000006 2.6662681999999998 -7.5413357399999992 7.6968455000000002 9.7763100999999999 -2.5137785799999999 -4.6181084999999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.101 11.101 11.101 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.9778710118860902E-002 1.4206690886839499E-002 7.6716057696064197E-002 6.4292140005095921E-002 -6.2282981906894963E-002 -1.8082145218313500E-002 4.9213395720958224E-002 6.3977414437245694E-002 -4.4292056148862405E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/Dir_lammps ['Si', 'C'] elements: ['Si', 'C'] counts: [66, 66] 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 = 6808.084760 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -48222.378700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -21697.023200 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 6808.074690 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -7621.568180 Step reduced to 0.00125 New scale = 1.0012500000000002 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0012500000000002 ============================== Iteration 1 Current scale = 1.0012500000000002 Pressure = 18415.131800 New scale = 1.0112500000000002 ============================== Iteration 2 Current scale = 1.0112500000000002 Pressure = -38447.690100 Step reduced to 0.005 New scale = 1.0062500000000003 ============================== Iteration 3 Current scale = 1.0062500000000003 Pressure = -10145.208290 New scale = 1.0012500000000004 ============================== Iteration 4 Current scale = 1.0012500000000004 Pressure = 18415.132600 Step reduced to 0.0025 New scale = 1.0037500000000004 ============================== Iteration 5 Current scale = 1.0037500000000004 Pressure = 3853.488090 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0037500000000004 ============================== Iteration 1 Current scale = 1.0037500000000004 Pressure = 29031.914400 New scale = 1.0137500000000004 ============================== Iteration 2 Current scale = 1.0137500000000004 Pressure = -26354.870400 Step reduced to 0.005 New scale = 1.0087500000000005 ============================== Iteration 3 Current scale = 1.0087500000000005 Pressure = 285.932475 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0087500000000005 ============================== Iteration 1 Current scale = 1.0087500000000005 Pressure = 19640.167190 New scale = 1.0187500000000005 ============================== Iteration 2 Current scale = 1.0187500000000005 Pressure = -34854.007600 Step reduced to 0.005 New scale = 1.0137500000000006 ============================== Iteration 3 Current scale = 1.0137500000000006 Pressure = -6237.104210 New scale = 1.0087500000000007 ============================== Iteration 4 Current scale = 1.0087500000000007 Pressure = 19443.003600 Step reduced to 0.0025 New scale = 1.0112500000000006 ============================== Iteration 5 Current scale = 1.0112500000000006 Pressure = 4974.387266 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/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 = 6603.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6628.9522432166023 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: 1.0112500000000006 ============================== Iteration 1 Current scale = 1.0112500000000006 Pressure = 113707.026900 New scale = 1.0212500000000007 ============================== Iteration 2 Current scale = 1.0212500000000007 Pressure = 66806.191200 New scale = 1.0312500000000007 ============================== Iteration 3 Current scale = 1.0312500000000007 Pressure = 6189.715900 New scale = 1.0412500000000007 ============================== Iteration 4 Current scale = 1.0412500000000007 Pressure = 30255.365000 New scale = 1.0512500000000007 ============================== Iteration 5 Current scale = 1.0512500000000007 Pressure = 20735.081300 New scale = 1.0612500000000007 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/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 = 10813.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10813.836409854850 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: 1.0112500000000006 ============================== Iteration 1 Current scale = 1.0112500000000006 Pressure = 26383.984300 New scale = 1.0212500000000007 ============================== Iteration 2 Current scale = 1.0212500000000007 Pressure = -32957.978500 Step reduced to 0.005 New scale = 1.0162500000000008 ============================== Iteration 3 Current scale = 1.0162500000000008 Pressure = 3542.047820 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10451.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10404.946044365230 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0162500000000008 ============================== Iteration 1 Current scale = 1.0162500000000008 Pressure = -6636.510915 Step reduced to 0.005 New scale = 1.0112500000000009 ============================== Iteration 2 Current scale = 1.0112500000000009 Pressure = 24627.405600 Step reduced to 0.0025 New scale = 1.0137500000000008 ============================== Iteration 3 Current scale = 1.0137500000000008 Pressure = 9608.116215 New scale = 1.0162500000000008 ============================== Iteration 4 Current scale = 1.0162500000000008 Pressure = -4435.356300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0162500000000008 ============================== Iteration 1 Current scale = 1.0162500000000008 Pressure = -5585.395690 Step reduced to 0.005 New scale = 1.0112500000000009 ============================== Iteration 2 Current scale = 1.0112500000000009 Pressure = 25240.501400 Step reduced to 0.0025 New scale = 1.0137500000000008 ============================== Iteration 3 Current scale = 1.0137500000000008 Pressure = 13728.905370 New scale = 1.0162500000000008 ============================== Iteration 4 Current scale = 1.0162500000000008 Pressure = -5619.715476 Step reduced to 0.00125 New scale = 1.0150000000000008 ============================== Iteration 5 Current scale = 1.0150000000000008 Pressure = 15909.419389 Step reduced to 0.000625 New scale = 1.0156250000000009 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0156250000000009 ============================== Iteration 1 Current scale = 1.0156250000000009 Pressure = 9994.954662 New scale = 1.025625000000001 ============================== Iteration 2 Current scale = 1.025625000000001 Pressure = -49344.295500 Step reduced to 0.005 New scale = 1.020625000000001 ============================== Iteration 3 Current scale = 1.020625000000001 Pressure = -15896.886610 New scale = 1.015625000000001 ============================== Iteration 4 Current scale = 1.015625000000001 Pressure = 7509.331060 Step reduced to 0.0025 New scale = 1.018125000000001 ============================== Iteration 5 Current scale = 1.018125000000001 Pressure = 11591.525500 New scale = 1.020625000000001 Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0612500000000007 ============================== Iteration 1 Current scale = 1.0612500000000007 Pressure = 13853.995520 New scale = 1.0712500000000007 ============================== Iteration 2 Current scale = 1.0712500000000007 Pressure = -5513.871033 Step reduced to 0.005 New scale = 1.0662500000000008 ============================== Iteration 3 Current scale = 1.0662500000000008 Pressure = 20748.827300 Step reduced to 0.0025 New scale = 1.0687500000000008 ============================== Iteration 4 Current scale = 1.0687500000000008 Pressure = 14200.302520 New scale = 1.0712500000000007 ============================== Iteration 5 Current scale = 1.0712500000000007 Pressure = 5785.736720 New scale = 1.0737500000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0737500000000006 ============================== Iteration 1 Current scale = 1.0737500000000006 Pressure = 17633.495700 New scale = 1.0837500000000007 ============================== Iteration 2 Current scale = 1.0837500000000007 Pressure = 1035.065260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0837500000000007 ============================== Iteration 1 Current scale = 1.0837500000000007 Pressure = 3242.966160 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 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 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.05 K Uncertainty = 108.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.5773742290644 108.89237049536554 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.5773742290644 108.89237049536554 possibilities: current fit 0 2598.5773742290644 108.89237049536554 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 -7.403631 0.130329 1012.105132 10.667815 -1169.013472 -0.00000038 down 8.690e-09 P1 (1) 1500/1 -7.335087 0.195678 1519.585055 10.761848 629.315282 -0.00000026 down 5.570e-09 P1 (1) 2000/1 -7.259640 0.257677 2001.052335 10.838450 5290.249540 -0.00000054 down 7.730e-09 P1 (1) 2400/1 -7.193405 0.302299 2347.578600 10.888873 13066.872980 -0.00000022 down 3.030e-08 P1 (1) 2400/2 -7.162147 0.306393 2379.373050 10.954380 8995.913085 -0.00000076 down 3.200e-08 P1 (1) 2400/3 -7.197953 0.307634 2389.007480 10.902256 9203.624555 -0.00000064 down 1.010e-08 P1 (1) 2400/4 -7.199875 0.306721 2381.916490 10.858923 17550.320370 -0.00000047 down 7.660e-08 P1 (1) 2800/1 -6.234408 0.358707 2785.628510 13.662282 21247.159360 0.00001373 up 8.350e-05 P1 (1) 2800/2 -6.230512 0.357631 2777.274600 14.057433 12931.022067 0.00000172 up 7.700e-05 P1 (1) 2800/3 -6.234368 0.358571 2784.577215 14.365066 14486.978905 0.00000134 up 1.020e-04 P1 (1) 2800/4 -6.214085 0.369471 2869.220635 14.298554 11739.314000 0.00000656 up 1.340e-04 P1 (1) 500/1 -7.469017 0.064197 498.538033 10.578745 152.950491 0.00000012 up 1.310e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 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 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.24 K Uncertainty = 108.57 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/Dir_lammps/cost_table.out Collected 60 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 60 Total wall time = 28:52:09 Total seconds = 103929 Total GPU hours = 28.87 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2598.2423764889445 STD_LMP = 108.56794577630501 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.18612670 PBE_energy_eV_per_atom = -7.17802484 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.22128845 PBE_energy_eV_per_atom = -6.22583005 DH_LMP_raw_PBE = 0.96483826 eV/atom DH_LMP_PBE = 0.90694925 eV/atom DH_PBE = 0.89430578 eV/atom Cp_solid_PBE = 1.44722520e-04 eV/atom/K Cp_liquid_PBE = 1.44722520e-04 eV/atom/K Cp_avg_PBE = 1.44722520e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.95219479 eV/atom MT_PBE = 2562.02117825 K