======================================================================================================= 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: 6.8687330800000002 2.7753876100000001 -8.4978502599999999 7.8499806700000008 -2.7753876100000001 6.7982802299999996 -0.98124756999999985 -11.101550440000000 -5.0987101800000003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.274 10.749 12.256 95.032 87.604 95.471 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 6.0890267440713533E-002 7.3709270902046709E-002 -3.2047508653332939E-003 2.2661008480722791E-002 -2.9459310806008242E-002 -7.7047428306992641E-002 -6.1058727529569465E-002 4.9957140706011371E-002 -2.7753967058895213E-002 In SUPER-cell, number of atoms: 53 53 total: 106 POSCAR_STRCT atoms = 106 Accepted radius = 11 with 106 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/Dir_lammps ['Ca', 'O'] elements: ['Ca', 'O'] counts: [53, 53] solid atom IDs: 1:106 liquid atom IDs: 107:212 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 = 12121.417540 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -14001.195700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -1324.365143 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 17288.086230 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -7382.705400 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 5561.173600 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = -984.250780 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 21563.092700 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -1675.950334 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 52072.128400 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = 36867.183100 New scale = 1.0425000000000002 ============================== Iteration 3 Current scale = 1.0425000000000002 Pressure = 19267.684927 New scale = 1.0525000000000002 ============================== Iteration 4 Current scale = 1.0525000000000002 Pressure = 6442.066580 New scale = 1.0625000000000002 ============================== Iteration 5 Current scale = 1.0625000000000002 Pressure = -6037.825180 Step reduced to 0.005 New scale = 1.0575000000000003 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/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 = 6626.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6620.4348418684167 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: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 34809.339350 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = 27454.485500 New scale = 1.0775000000000003 ============================== Iteration 3 Current scale = 1.0775000000000003 Pressure = 16495.059000 New scale = 1.0875000000000004 ============================== Iteration 4 Current scale = 1.0875000000000004 Pressure = 12343.142230 New scale = 1.0975000000000004 ============================== Iteration 5 Current scale = 1.0975000000000004 Pressure = 1831.201181 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/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 = 10786.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10805.552334803015 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: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 17218.010100 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = 4948.040810 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/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 = 10433.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10431.645353277738 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: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = 8992.918650 New scale = 1.0775000000000003 ============================== Iteration 2 Current scale = 1.0775000000000003 Pressure = -442.245774 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = -1922.801960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = 177.097937 Converged! 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: 1.0975000000000004 ============================== Iteration 1 Current scale = 1.0975000000000004 Pressure = -2675.687640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0975000000000004 ============================== Iteration 1 Current scale = 1.0975000000000004 Pressure = -5587.461068 Step reduced to 0.005 New scale = 1.0925000000000005 ============================== Iteration 2 Current scale = 1.0925000000000005 Pressure = -2958.577060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0925000000000005 ============================== Iteration 1 Current scale = 1.0925000000000005 Pressure = 17.868690 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/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 = 2598.41 K Uncertainty = 109.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.2480748444818 108.87176658491170 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 2598.2480748444818 108.87176658491170 possibilities: current fit 0 2598.2480748444818 108.87176658491170 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 -6.304589 0.127039 987.471180 14.830112 -353.749994 0.00000058 up 4.280e-09 1500/1 -6.229054 0.191190 1486.116420 15.263035 -1254.366933 0.00000003 up 1.030e-08 2000/1 -6.157547 0.257817 2004.015790 15.499840 10651.483725 -0.00001009 down 1.300e-07 2400/1 -6.069543 0.309651 2406.921045 16.263748 -503.624876 -0.00001180 down 8.810e-08 2400/2 -6.051168 0.310079 2410.241810 16.544586 -8197.828130 -0.00001649 down 2.100e-07 2400/3 -6.067563 0.311428 2420.732685 16.301812 -1238.405933 -0.00001541 down 5.590e-08 2400/4 -6.057624 0.311927 2424.605630 16.451223 -5309.896923 -0.00001658 down 9.780e-08 2800/1 -5.673511 0.362299 2816.153495 19.757106 10074.983235 0.00000799 up 1.250e-04 2800/2 -5.680915 0.362270 2815.928405 19.631081 11390.916459 0.00000714 up 6.960e-05 2800/3 -5.668448 0.357556 2779.282930 19.710588 14025.143075 0.00000594 up 8.450e-05 2800/4 -5.784783 0.360500 2802.170585 18.691973 -1745.589019 -0.00000107 down 2.180e-05 500/1 -6.375780 0.064893 504.414599 14.461837 -711.641792 0.00000003 up 1.650e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/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 = 2598.18 K Uncertainty = 108.64 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/2ba0a8c8-8f15-4620-a8e8-e02eb96a6a32/CaO/Dir_lammps/cost_table.out Collected 41 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 41 Total wall time = 25:39:46 Total seconds = 92386 Total GPU hours = 25.66 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2598.1828474753393 STD_LMP = 108.6390683005203 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.08025873 PBE_energy_eV_per_atom = -6.05810079 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.69709469 PBE_energy_eV_per_atom = -5.67652263 DH_LMP_raw_PBE = 0.38316403 eV/atom DH_LMP_PBE = 0.32284052 eV/atom DH_PBE = 0.32125464 eV/atom Cp_solid_PBE = 1.50808787e-04 eV/atom/K Cp_liquid_PBE = 1.50808787e-04 eV/atom/K Cp_avg_PBE = 1.50808787e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.38157816 eV/atom MT_PBE = 2585.41991372 K