======================================================================================================= 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/c3f27267-6d04-4024-8f43-d02356383743/CaO/Dir_lammps ['Ca', 'O'] elements: ['Ca', 'O'] counts: [53, 53] 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 = 13021.443450 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -13792.288700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -1058.042912 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 = 21313.575700 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -5396.168330 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 6808.925460 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = 510.836229 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 = 20807.854900 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -3841.879488 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 = 19437.053600 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -1671.353330 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/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 = 6645.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6632.3683934790433 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 33446.824400 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = 15361.858950 New scale = 1.0525000000000002 ============================== Iteration 3 Current scale = 1.0525000000000002 Pressure = 215.132213 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/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 = 9734.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9743.6343008947752 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: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 53119.760100 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = 38135.286100 New scale = 1.0725000000000002 ============================== Iteration 3 Current scale = 1.0725000000000002 Pressure = 22489.953748 New scale = 1.0825000000000002 ============================== Iteration 4 Current scale = 1.0825000000000002 Pressure = 18638.896100 New scale = 1.0925000000000002 ============================== Iteration 5 Current scale = 1.0925000000000002 Pressure = 19802.649100 New scale = 1.1025000000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/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 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14285.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14300.258686643556 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: 1.1025000000000003 ============================== Iteration 1 Current scale = 1.1025000000000003 Pressure = -28441.909841 Step reduced to 0.005 New scale = 1.0975000000000004 ============================== Iteration 2 Current scale = 1.0975000000000004 Pressure = -25246.954000 New scale = 1.0925000000000005 ============================== Iteration 3 Current scale = 1.0925000000000005 Pressure = -21728.981841 New scale = 1.0875000000000006 ============================== Iteration 4 Current scale = 1.0875000000000006 Pressure = -17205.141160 New scale = 1.0825000000000007 ============================== Iteration 5 Current scale = 1.0825000000000007 Pressure = -18468.252980 New scale = 1.0775000000000008 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/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 = 13785.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13814.527549127983 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: 1.0775000000000008 ============================== Iteration 1 Current scale = 1.0775000000000008 Pressure = -14248.905665 Step reduced to 0.005 New scale = 1.072500000000001 ============================== Iteration 2 Current scale = 1.072500000000001 Pressure = -8971.942830 New scale = 1.067500000000001 ============================== Iteration 3 Current scale = 1.067500000000001 Pressure = 1438.299950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.067500000000001 ============================== Iteration 1 Current scale = 1.067500000000001 Pressure = -7233.598070 Step reduced to 0.005 New scale = 1.062500000000001 ============================== Iteration 2 Current scale = 1.062500000000001 Pressure = 2201.338480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.062500000000001 ============================== Iteration 1 Current scale = 1.062500000000001 Pressure = -416.823795 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: 1.1025000000000003 ============================== Iteration 1 Current scale = 1.1025000000000003 Pressure = 11872.457123 New scale = 1.1125000000000003 ============================== Iteration 2 Current scale = 1.1125000000000003 Pressure = 8775.505670 New scale = 1.1225000000000003 ============================== Iteration 3 Current scale = 1.1225000000000003 Pressure = 3110.296800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.1225000000000003 ============================== Iteration 1 Current scale = 1.1225000000000003 Pressure = 8719.771950 New scale = 1.1325000000000003 ============================== Iteration 2 Current scale = 1.1325000000000003 Pressure = 4500.224600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.1325000000000003 ============================== Iteration 1 Current scale = 1.1325000000000003 Pressure = 1473.835970 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/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 = 3398.52 K Uncertainty = 107.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3398.5654334640103 107.68227131699709 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 3398.5654334640103 107.68227131699709 possibilities: current fit 0 3398.5654334640103 107.68227131699709 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 -6.305048 0.127027 987.384327 14.814217 1336.201172 0.00000005 up 7.570e-08 1500/1 -6.227619 0.190227 1478.638305 15.267688 -36.987416 0.00000067 up 3.080e-08 2000/1 -6.150041 0.260219 2022.680675 15.762432 -2652.145402 0.00000008 up 7.750e-08 2800/1 -5.992951 0.363863 2828.306535 16.785140 -670.570801 0.00000094 up 5.180e-07 3200/1 -5.861753 0.413610 3214.988720 17.790385 -1494.370559 -0.00000224 down 2.930e-07 3200/2 -5.876792 0.414097 3218.778740 17.684383 -144.621324 -0.00000230 down 3.110e-07 3200/3 -5.837589 0.406281 3158.019520 17.744425 4462.939481 0.00000820 up 3.290e-07 3200/4 -5.874335 0.409381 3182.116755 17.510570 1878.665672 0.00000664 up 6.360e-07 3600/1 -5.508732 0.457586 3556.817275 21.101157 12822.552949 0.00000774 up 1.830e-04 3600/2 -5.500198 0.463941 3606.216025 21.619266 7621.452624 0.00000488 up 2.030e-04 3600/3 -5.483831 0.458303 3562.389860 21.883155 7505.892052 0.00000494 up 1.920e-04 3600/4 -5.483549 0.460145 3576.705505 21.914039 6686.330295 0.00000637 up 1.740e-04 500/1 -6.375931 0.065017 505.379031 14.448613 -55.102233 -0.00000003 down 9.170e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/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 = 3398.24 K Uncertainty = 107.78 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/c3f27267-6d04-4024-8f43-d02356383743/CaO/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 49 Total wall time = 28:59:55 Total seconds = 104395 Total GPU hours = 29.00 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3398.2399289687364 STD_LMP = 107.77690872581788 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.85169564 PBE_energy_eV_per_atom = -5.83275291 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.48774057 PBE_energy_eV_per_atom = -5.48153985 DH_LMP_raw_PBE = 0.36395507 eV/atom DH_LMP_PBE = 0.28626536 eV/atom DH_PBE = 0.27352335 eV/atom Cp_solid_PBE = 1.94224275e-04 eV/atom/K Cp_liquid_PBE = 1.94224275e-04 eV/atom/K Cp_avg_PBE = 1.94224275e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.35121306 eV/atom MT_PBE = 3246.98027436 K