======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 20 32 total: 52 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 20 32 total: 52 POSCAR_STRCT atoms = 52 Accepted radius = 11 with 52 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [20, 32] 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 = 2840.612078 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 = 17953.208040 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -20306.158660 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -1527.823091 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 13790.324140 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -22885.341300 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -5984.164000 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 13790.325370 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = 3521.473637 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 21234.340950 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -15035.814780 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = 3190.349718 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/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 = 6617.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6617.5099874660482 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: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 30618.503180 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = -7525.674800 Step reduced to 0.005 New scale = 1.0175000000000005 ============================== Iteration 3 Current scale = 1.0175000000000005 Pressure = 9940.462440 Step reduced to 0.0025 New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 Pressure = 4424.254220 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/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 = 9739.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9736.1785498413083 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: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 26400.681480 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = -777.983170 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12768.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12763.909151569962 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 40451.567400 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 12791.662520 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -1731.753620 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/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 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17685.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17721.846220613286 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -18196.446960 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -6044.380890 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = -2690.953874 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17730.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17769.958253864752 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 2662.179190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 1574.971460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 5384.597290 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -16325.221235 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -12619.452610 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = 1440.596570 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = -2338.532440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 6860.492980 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = -10397.786791 Step reduced to 0.005 New scale = 1.0450000000000008 ============================== Iteration 3 Current scale = 1.0450000000000008 Pressure = -73.107300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = -1758.819837 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.73 K Uncertainty = 105.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3798.1560216589642 105.94327095816510 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0 4 4 4400 0 1 1 current fit 1 3798.1560216589642 105.94327095816510 possibilities: current fit 0 3798.1560216589642 105.94327095816510 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 -9.324714 0.129632 1012.612768 16.467897 -2950.575062 0.00000055 up 1.260e-08 1500/1 -9.252809 0.191322 1494.505235 16.619285 1983.227162 0.00000101 up 7.800e-09 2000/1 -9.180491 0.260301 2033.324735 16.818992 1693.710312 -0.00000086 down 1.790e-08 2800/1 -9.039639 0.353404 2760.593030 17.269304 -923.143520 -0.00000024 down 5.360e-08 3600/1 -8.882166 0.470206 3672.985320 17.687658 1922.234293 -0.00000555 down 2.430e-07 3600/2 -8.866171 0.471084 3679.848255 17.832819 -5598.715109 -0.00000409 down 1.270e-07 3600/3 -8.885609 0.453414 3541.816675 17.724377 2423.198845 -0.00000141 down 1.220e-07 3600/4 -8.868965 0.459100 3586.233410 17.698344 3008.270690 0.00000229 up 2.510e-07 4000/1 -8.258471 0.498840 3896.658955 19.075563 7390.506940 0.00001945 up 5.490e-05 4000/2 -8.248646 0.504501 3940.880210 18.954468 17764.443880 0.00003401 up 8.730e-05 4000/3 -8.268269 0.513082 4007.909870 19.201077 -1278.348820 0.00001345 up 6.100e-05 4000/4 -8.260734 0.516298 4033.030855 19.074224 9120.985585 0.00001331 up 9.730e-05 4400/1 -8.195765 0.563793 4404.036135 19.623959 3293.107358 0.00000548 up 1.280e-04 500/1 -9.389676 0.062180 485.714512 16.266604 -671.777042 0.00000018 up 8.880e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3798.17 K Uncertainty = 105.61 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/b7022a82-e54a-44af-905a-06840cbc36c4/C20Zr32/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 49 Total wall time = 4:16:15 Total seconds = 15375 Total GPU hours = 4.27 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3798.1712539408422 STD_LMP = 105.60699568721017 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.88502394 PBE_energy_eV_per_atom = -8.99761680 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.23821334 PBE_energy_eV_per_atom = -8.39558614 DH_LMP_raw_PBE = 0.64681060 eV/atom DH_LMP_PBE = 0.58617512 eV/atom DH_PBE = 0.54139518 eV/atom Cp_solid_PBE = 1.63710396e-04 eV/atom/K Cp_liquid_PBE = 1.39467007e-04 eV/atom/K Cp_avg_PBE = 1.51588702e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.60203066 eV/atom MT_PBE = 3508.01585649 K