======================================================================================================= 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: -7.5482388299999990 0.0000000000000000 7.5482388299999990 7.5482388299999990 5.0321592199999996 7.5482388299999990 -2.5160796099999994 10.064318439999999 -2.5160796099999994 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.675 11.801 10.675 84.232 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -6.6240617349411571E-002 5.6777672013781345E-002 -2.8388836006890673E-002 0.0000000000000000 2.8388836006890666E-002 8.5166508020672008E-002 6.6240617349411571E-002 5.6777672013781345E-002 -2.8388836006890673E-002 In SUPER-cell, number of atoms: 42 84 total: 126 POSCAR_STRCT atoms = 126 Accepted radius = 11 with 126 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/Dir_lammps ['Hf', 'O'] elements: ['Hf', 'O'] counts: [42, 84] 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 = 34654.784500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -13213.129110 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 9792.525370 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -1598.893230 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 29659.733100 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -14186.440757 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 6428.568340 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -5287.694450 Step reduced to 0.00125 New scale = 1.0137500000000002 ============================== Iteration 5 Current scale = 1.0137500000000002 Pressure = 2279.896439 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0137500000000002 ============================== Iteration 1 Current scale = 1.0137500000000002 Pressure = 36027.748110 New scale = 1.0237500000000002 ============================== Iteration 2 Current scale = 1.0237500000000002 Pressure = -17039.558899 Step reduced to 0.005 New scale = 1.0187500000000003 ============================== Iteration 3 Current scale = 1.0187500000000003 Pressure = 6632.413264 Step reduced to 0.0025 New scale = 1.0212500000000002 ============================== Iteration 4 Current scale = 1.0212500000000002 Pressure = -147.163267 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 28676.078100 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = -15681.973690 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 3 Current scale = 1.0262500000000003 Pressure = -199.571049 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/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 = 6614.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6620.5153186158823 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: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 48643.227860 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = 15392.983760 New scale = 1.0462500000000003 ============================== Iteration 3 Current scale = 1.0462500000000003 Pressure = -25187.494140 Step reduced to 0.005 New scale = 1.0412500000000005 ============================== Iteration 4 Current scale = 1.0412500000000005 Pressure = -4826.806170 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/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 = 9737.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9733.7835117956492 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: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = 49622.946400 New scale = 1.0512500000000005 ============================== Iteration 2 Current scale = 1.0512500000000005 Pressure = 7817.666100 New scale = 1.0612500000000005 ============================== Iteration 3 Current scale = 1.0612500000000005 Pressure = -17145.303985 Step reduced to 0.005 New scale = 1.0562500000000006 ============================== Iteration 4 Current scale = 1.0562500000000006 Pressure = -1938.699490 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/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 = 14297.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14260.757483209676 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: 1.0562500000000006 ============================== Iteration 1 Current scale = 1.0562500000000006 Pressure = -18045.583220 Step reduced to 0.005 New scale = 1.0512500000000007 ============================== Iteration 2 Current scale = 1.0512500000000007 Pressure = -21167.576580 New scale = 1.0462500000000008 ============================== Iteration 3 Current scale = 1.0462500000000008 Pressure = -3323.222462 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/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 = 13790.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13788.899221092230 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: 1.0462500000000008 ============================== Iteration 1 Current scale = 1.0462500000000008 Pressure = 792.420700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0462500000000008 ============================== Iteration 1 Current scale = 1.0462500000000008 Pressure = 1412.119790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0462500000000008 ============================== Iteration 1 Current scale = 1.0462500000000008 Pressure = 16945.211280 New scale = 1.0562500000000008 ============================== Iteration 2 Current scale = 1.0562500000000008 Pressure = -15174.086550 Step reduced to 0.005 New scale = 1.051250000000001 ============================== Iteration 3 Current scale = 1.051250000000001 Pressure = -8804.868280 New scale = 1.046250000000001 ============================== Iteration 4 Current scale = 1.046250000000001 Pressure = 5941.477310 Step reduced to 0.0025 New scale = 1.048750000000001 ============================== Iteration 5 Current scale = 1.048750000000001 Pressure = 3919.031547 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: 1.0562500000000006 ============================== Iteration 1 Current scale = 1.0562500000000006 Pressure = 3222.827450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0562500000000006 ============================== Iteration 1 Current scale = 1.0562500000000006 Pressure = 14029.271110 New scale = 1.0662500000000006 ============================== Iteration 2 Current scale = 1.0662500000000006 Pressure = -13838.507370 Step reduced to 0.005 New scale = 1.0612500000000007 ============================== Iteration 3 Current scale = 1.0612500000000007 Pressure = -5592.905900 New scale = 1.0562500000000008 ============================== Iteration 4 Current scale = 1.0562500000000008 Pressure = 15069.705110 Step reduced to 0.0025 New scale = 1.0587500000000007 ============================== Iteration 5 Current scale = 1.0587500000000007 Pressure = -6945.465190 Step reduced to 0.00125 New scale = 1.0575000000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0575000000000008 ============================== Iteration 1 Current scale = 1.0575000000000008 Pressure = 13553.120350 New scale = 1.0675000000000008 ============================== Iteration 2 Current scale = 1.0675000000000008 Pressure = -7414.134000 Step reduced to 0.005 New scale = 1.0625000000000009 ============================== Iteration 3 Current scale = 1.0625000000000009 Pressure = -457.485180 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/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 = 3398.69 K Uncertainty = 107.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3398.8182377408671 107.90596961281862 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 3398.8182377408671 107.90596961281862 possibilities: current fit 0 3398.8182377408671 107.90596961281862 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 -9.990241 0.128641 999.178090 11.578868 2526.512326 -0.00000024 down 1.140e-07 1500/1 -9.916966 0.191325 1486.053695 11.777040 3006.244595 -0.00000006 down 1.380e-08 2000/1 -9.835835 0.257466 1999.776590 12.042253 2221.948036 -0.00000148 down 7.300e-09 2800/1 -9.649051 0.360796 2802.356330 12.642003 -533.349637 -0.00000046 down 2.690e-08 3200/1 -9.516363 0.406390 3156.492390 13.064170 2127.800667 0.00000965 up 3.980e-07 3200/2 -9.518981 0.411709 3197.808265 13.107636 12658.944442 0.00000324 up 1.720e-06 3200/3 -9.525621 0.410655 3189.626195 13.092928 6054.811299 0.00000529 up 6.560e-07 3200/4 -9.538562 0.411733 3197.994775 12.992226 3718.163154 0.00000259 up 9.180e-08 3600/1 -9.362151 0.458712 3562.891170 14.430583 30897.388950 0.00001131 up 3.640e-05 3600/2 -9.381229 0.457632 3554.500450 13.885280 40469.723500 0.00001437 up 3.460e-05 3600/3 -9.354653 0.459511 3569.094930 14.565104 24104.749520 0.00001245 up 2.790e-05 3600/4 -9.372874 0.464233 3605.771120 14.640878 27837.294690 0.00000637 up 5.280e-05 500/1 -10.057918 0.064361 499.900651 11.377261 -780.776074 -0.00000003 down 1.000e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/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 = 3399.36 K Uncertainty = 107.93 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/Dir_lammps/cost_table.out Collected 56 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 56 Total wall time = 15:48:45 Total seconds = 56925 Total GPU hours = 15.81 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3399.3557192780613 STD_LMP = 107.92974918632422 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.51994335 PBE_energy_eV_per_atom = -10.44087315 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.35642837 PBE_energy_eV_per_atom = -10.27987767 DH_LMP_raw_PBE = 0.16351498 eV/atom DH_LMP_PBE = 0.08667985 eV/atom DH_PBE = 0.08416034 eV/atom Cp_solid_PBE = 1.92087836e-04 eV/atom/K Cp_liquid_PBE = 1.92087836e-04 eV/atom/K Cp_avg_PBE = 1.92087836e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.16099548 eV/atom MT_PBE = 3300.54749708 K