======================================================================================================= 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 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/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 = 13388.656000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -11989.652600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 145.125669 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 = 20365.036500 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -5617.362913 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 6768.648660 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = 428.581369 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 = 36568.891900 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 15780.955274 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = -858.390090 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 35370.888600 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = 17861.664030 New scale = 1.0525000000000002 ============================== Iteration 3 Current scale = 1.0525000000000002 Pressure = 4901.168120 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/CaO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/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 = 6627.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6617.8151688077041 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: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 43701.701950 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = 26160.717400 New scale = 1.0725000000000002 ============================== Iteration 3 Current scale = 1.0725000000000002 Pressure = 10609.950090 New scale = 1.0825000000000002 ============================== Iteration 4 Current scale = 1.0825000000000002 Pressure = 2248.371120 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/CaO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/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 = 10797.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10795.277446239499 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: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 25780.241440 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = 691.691233 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 2598.8642396667187 STD_LMP = 108.79462069558633 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.06654186 PBE_energy_eV_per_atom = -6.04067006 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.23793474e-02 eV/atom SEM_PBE_solid = 1.23395266e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.68719175 PBE_energy_eV_per_atom = -5.66253031 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 3.67690941e-02 eV/atom SEM_PBE_liquid = 3.77634612e-02 eV/atom DH_LMP_raw_PBE = 0.37935012 eV/atom DH_LMP_PBE = 0.37935012 eV/atom DH_PBE = 0.37813975 eV/atom STD_DH_LMP_PBE = 3.87970943e-02 eV/atom STD_DH_PBE = 3.97283642e-02 eV/atom COV_DH_PBE_LMP = 1.54121448e-03 (eV/atom)^2 DH_raw_PBE = 0.37813975 eV/atom MT_PBE = 2590.57220191 K STD_PBE = 108.74430842 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2598.8642396667187 STD_LMP = 108.79462069558633 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.06654186 R2SCAN_energy_eV_per_atom = -9.31607571 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.23793474e-02 eV/atom SEM_R2SCAN_solid = 1.38998444e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.68719175 R2SCAN_energy_eV_per_atom = -8.88517259 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 3.67690941e-02 eV/atom SEM_R2SCAN_liquid = 4.16462739e-02 eV/atom DH_LMP_raw_R2SCAN = 0.37935012 eV/atom DH_LMP_R2SCAN = 0.37935012 eV/atom DH_R2SCAN = 0.43090312 eV/atom STD_DH_LMP_R2SCAN = 3.87970943e-02 eV/atom STD_DH_R2SCAN = 4.39046444e-02 eV/atom COV_DH_R2SCAN_LMP = 1.70227591e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.43090312 eV/atom MT_R2SCAN = 2952.04522303 K STD_R2SCAN = 124.05697912 K === DFT corrections end === Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/CaO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/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 = 10458.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10442.617391517017 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: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = 14323.725410 New scale = 1.0725000000000002 ============================== Iteration 2 Current scale = 1.0725000000000002 Pressure = 1601.731710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0725000000000002 ============================== Iteration 1 Current scale = 1.0725000000000002 Pressure = 3045.076860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0725000000000002 ============================== Iteration 1 Current scale = 1.0725000000000002 Pressure = 1943.967564 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: 1.0825000000000002 ============================== Iteration 1 Current scale = 1.0825000000000002 Pressure = 5965.784240 New scale = 1.0925000000000002 ============================== Iteration 2 Current scale = 1.0925000000000002 Pressure = -252.006013 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0925000000000002 ============================== Iteration 1 Current scale = 1.0925000000000002 Pressure = -491.086110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0925000000000002 ============================== Iteration 1 Current scale = 1.0925000000000002 Pressure = 4035.748470 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/CaO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/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 = 2598.25 K Uncertainty = 108.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.8317272219729 108.99796348518312 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 2598.8317272219729 108.99796348518312 possibilities: current fit 0 2598.8317272219729 108.99796348518312 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 -6.301716 0.127996 994.916343 14.865280 -323.135589 -0.00000013 down 3.500e-08 P1 (1) 1500/1 -6.238092 0.195546 1519.982615 15.032796 10247.682950 -0.00000234 down 1.360e-07 P1 (1) 2000/1 -6.152008 0.254967 1981.857900 15.491384 9314.525350 -0.00000958 down 1.670e-07 P1 (1) 2400/1 -6.070547 0.310742 2415.397125 16.207090 -386.984133 -0.00001194 down 7.350e-08 P1 (1) 2400/2 -6.069121 0.311828 2423.841655 16.230554 -843.552780 -0.00001657 down 9.620e-08 P1 (1) 2400/3 -6.055676 0.310798 2415.830790 16.399482 -6421.428621 -0.00001746 down 8.690e-08 P1 (1) 2400/4 -6.043375 0.310376 2412.553735 16.598061 -11120.722413 -0.00001711 down 2.910e-07 P1 (1) 2800/1 -5.806689 0.367518 2856.720400 18.696099 -13636.682406 -0.00000657 down 1.360e-05 P1 (1) 2800/2 -5.681745 0.355899 2766.405470 18.962711 19191.851140 0.00001812 up 1.040e-04 P1 (1) 2800/3 -5.659958 0.359917 2797.632030 19.790060 10326.957005 0.00000601 up 8.780e-05 P1 (1) 2800/4 -5.660393 0.359346 2793.194255 19.923628 11376.495307 0.00000550 up 1.060e-04 P1 (1) 500/1 -6.372283 0.064297 499.779688 14.501708 534.345879 -0.00000010 down 1.430e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/CaO/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/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 = 2598.86 K Uncertainty = 108.79 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/CaO/Dir_lammps/cost_table.out Collected 39 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 39 Total wall time = 1:20:48 Total seconds = 4848 Total GPU hours = 1.35 ====================================