======================================================================================================= 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: -4.4641540000000006 6.3132679999999999 -7.7321419999999996 -8.9283099999999997 -6.3132679999999999 -2.0000000002795559E-006 -4.4641540000000006 6.3132679999999999 7.7321419999999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.935 10.935 10.935 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -3.7334419616116304E-002 -7.4668858546119654E-002 -3.7334438930003343E-002 5.2798867612310431E-002 -5.2798848956530010E-002 5.2798853955331806E-002 -6.4665134189206552E-002 0.0000000000000000 6.4665134189206552E-002 In SUPER-cell, number of atoms: 32 64 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/Dir_lammps ['Ce', 'O'] elements: ['Ce', 'O'] counts: [32, 64] 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 = -1808.229157 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 32347.491800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -6885.840970 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 10598.092734 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 959.931130 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 37532.553300 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 6374.563040 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = -21666.236300 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = -7157.639780 New scale = 1.0175000000000003 ============================== Iteration 5 Current scale = 1.0175000000000003 Pressure = 6382.784770 Step reduced to 0.0025 New scale = 1.0200000000000002 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 27387.321110 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 3074.346530 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/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 = 6638.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6627.7646739222864 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 35880.329300 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 18049.855500 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = 258.593120 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/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 = 9753.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9719.6019136568812 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: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 25988.272300 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = 9032.235250 New scale = 1.0700000000000003 ============================== Iteration 3 Current scale = 1.0700000000000003 Pressure = 3376.564015 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/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 = 14255.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14278.467323900182 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: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -5232.046006 Step reduced to 0.005 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = 7152.911530 Step reduced to 0.0025 New scale = 1.0675000000000003 ============================== Iteration 3 Current scale = 1.0675000000000003 Pressure = -7095.599810 Step reduced to 0.00125 New scale = 1.0662500000000004 ============================== Iteration 4 Current scale = 1.0662500000000004 Pressure = -1431.320190 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14381.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14414.552740892826 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -7143.079510 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 2326.718420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 5287.163110 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 495.715060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -2444.604480 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0662500000000004 ============================== Iteration 1 Current scale = 1.0662500000000004 Pressure = -7026.467490 Step reduced to 0.005 New scale = 1.0612500000000005 ============================== Iteration 2 Current scale = 1.0612500000000005 Pressure = 9851.884340 Step reduced to 0.0025 New scale = 1.0637500000000004 ============================== Iteration 3 Current scale = 1.0637500000000004 Pressure = -2004.532950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = -2294.670020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = -3329.263640 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2998.46 K Uncertainty = 106.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.3125914024167 106.29218042421530 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.3125914024167 106.29218042421530 possibilities: current fit 0 2997.3125914024167 106.29218042421530 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 -8.589333 0.126677 985.143490 14.176511 -1000.051840 0.00000053 up 4.860e-08 1500/1 -8.514081 0.193937 1508.220405 14.473941 5862.395086 -0.00000154 down 5.990e-08 2000/1 -8.404102 0.255763 1989.029085 15.010047 4521.670077 0.00000059 up 1.690e-08 2800/1 -8.139248 0.358560 2788.463920 16.478278 -2609.062133 0.00000445 up 6.420e-08 2800/2 -8.131026 0.355198 2762.314810 16.425609 4745.126397 0.00000970 up 5.720e-07 2800/3 -8.136039 0.358915 2791.223915 16.423595 -2370.940953 0.00000206 up 6.290e-07 2800/4 -8.131501 0.363654 2828.082595 16.413243 -4677.819720 0.00000198 up 4.180e-07 3200/1 -7.943865 0.410042 3188.828980 18.109600 20757.280087 0.00000636 up 5.550e-05 3200/2 -7.935245 0.406863 3164.106625 17.915701 21365.969575 0.00001488 up 6.760e-05 3200/3 -7.934328 0.405252 3151.576920 17.992965 23234.242782 0.00001427 up 1.310e-04 3200/4 -7.938468 0.413960 3219.298200 17.767659 26174.191445 0.00001577 up 5.120e-05 3600/1 -7.859265 0.459154 3570.770935 18.794957 19156.188677 0.00000461 up 9.890e-05 500/1 -8.664697 0.064023 497.893605 13.835506 652.344595 0.00000005 up 7.350e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.41 K Uncertainty = 106.52 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/b5bb17cf-6535-4ef7-bff4-40d5c5896b3e/CeO2/Dir_lammps/cost_table.out Collected 45 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 45 Total wall time = 24:49:50 Total seconds = 89390 Total GPU hours = 24.83 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2997.405376476098 STD_LMP = 106.51573782556972 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.13169193 PBE_energy_eV_per_atom = -28963.43490292 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.93659661 PBE_energy_eV_per_atom = -1011.58653297 DH_LMP_raw_PBE = 0.19509531 eV/atom DH_LMP_PBE = 0.11232350 eV/atom DH_PBE = 27951.76559813 eV/atom Cp_solid_PBE = 2.29845408e-04 eV/atom/K Cp_liquid_PBE = 1.84013672e-04 eV/atom/K Cp_avg_PBE = 2.06929540e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 27951.84836995 eV/atom MT_PBE = 745906022.65966070 K