======================================================================================================= 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 -10.657164180000001 -7.9188089700000006 8.2294698799999999 0.0000000000000000 7.9188180300000006 8.2294699300000005 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.657 11.421 11.421 87.796 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 -6.3140772480489937E-002 6.3140772096863931E-002 0.0000000000000000 6.0757289570244725E-002 6.0757220057213679E-002 -9.3833592418203687E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 45 90 total: 135 POSCAR_STRCT atoms = 135 Accepted radius = 11 with 135 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps ['Zr', 'B'] elements: ['Zr', 'B'] counts: [45, 90] 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 = -884.555691 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 = 26961.959300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -29964.577700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -2442.743671 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 = 24876.616700 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -28242.879400 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -4159.136847 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 39229.627200 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -145.190648 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/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 = 6637.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6618.6406493282693 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 56384.720600 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 10067.536742 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -40585.662600 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = -10175.103272 New scale = 1.0300000000000005 ============================== Iteration 5 Current scale = 1.0300000000000005 Pressure = 6430.903239 Step reduced to 0.0025 New scale = 1.0325000000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/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 = 9760.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9731.8427395382350 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 76905.555300 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 19775.276050 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = -3175.337159 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/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 = 14268.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14271.427455662710 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 22409.549060 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 8139.259960 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = -30525.250749 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 4 Current scale = 1.0475000000000005 Pressure = -17582.686380 New scale = 1.0425000000000006 ============================== Iteration 5 Current scale = 1.0425000000000006 Pressure = -818.815110 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/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 = 14415.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14373.126356372310 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 3087.339890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 8136.809390 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -37186.423900 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -16901.326120 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = -1826.686130 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -13577.833390 Step reduced to 0.005 New scale = 1.0275000000000007 ============================== Iteration 2 Current scale = 1.0275000000000007 Pressure = 38722.489300 Step reduced to 0.0025 New scale = 1.0300000000000007 ============================== Iteration 3 Current scale = 1.0300000000000007 Pressure = 18222.320660 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = 16697.232310 New scale = 1.0350000000000006 ============================== Iteration 5 Current scale = 1.0350000000000006 Pressure = 2759.440498 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: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 1808.588240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -7509.287640 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = 20053.572020 Step reduced to 0.0025 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = -730.656828 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 11148.518222 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = -9686.213490 Step reduced to 0.005 New scale = 1.0450000000000008 ============================== Iteration 3 Current scale = 1.0450000000000008 Pressure = 9722.376220 Step reduced to 0.0025 New scale = 1.0475000000000008 ============================== Iteration 4 Current scale = 1.0475000000000008 Pressure = -11734.972986 Step reduced to 0.00125 New scale = 1.0462500000000008 ============================== Iteration 5 Current scale = 1.0462500000000008 Pressure = -4586.245133 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/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 = 2997.65 K Uncertainty = 107.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.4593996890135 106.62975622090880 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 2997.4593996890135 106.62975622090880 possibilities: current fit 0 2997.4593996890135 106.62975622090880 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 -8.106295 0.127579 990.659887 10.690804 360.022062 0.00000024 up 1.320e-08 P2/m (10) 1500/1 -8.033326 0.192426 1494.208455 10.893569 1434.557632 -0.00000045 down 6.750e-09 2000/1 -7.974848 0.258241 2005.269365 11.019019 4851.445109 0.00000058 up 7.320e-08 2800/1 -7.873456 0.362523 2815.027105 11.214600 15744.874785 -0.00000700 down 1.040e-07 P1 (1) 2800/2 -7.871422 0.359841 2794.200725 11.189477 21182.324550 -0.00000439 down 1.080e-07 2800/3 -7.857801 0.360144 2796.552755 11.356746 -4552.560908 -0.00001175 down 2.890e-08 P1 (1) 2800/4 -7.875665 0.357074 2772.714410 11.138931 27453.155650 -0.00000513 down 2.690e-08 P1 (1) 3200/1 -7.425781 0.410831 3190.143455 12.767409 -791.371232 0.00002245 up 7.840e-05 P1 (1) 3200/2 -7.450617 0.402930 3128.790335 12.578085 5919.026570 0.00002459 up 4.110e-05 P1 (1) 3200/3 -7.497178 0.406123 3153.581045 12.323689 27122.076500 0.00003081 up 2.670e-05 P1 (1) 3200/4 -7.469758 0.403368 3132.193350 12.508373 11743.819951 0.00001954 up 4.080e-05 P1 (1) 3600/1 -7.316083 0.460650 3576.988790 13.156297 -8902.490347 0.00001556 up 6.900e-05 P1 (1) 500/1 -8.167684 0.063996 496.932112 10.524991 389.709845 0.00000007 up 8.810e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/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 = 2997.26 K Uncertainty = 106.70 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps/cost_table.out Collected 54 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 54 Total wall time = 11:57:44 Total seconds = 43064 Total GPU hours = 11.96 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2997.2595878057073 STD_LMP = 106.69545661430587 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.85960852 PBE_energy_eV_per_atom = -7.73101565 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.44381435 PBE_energy_eV_per_atom = -7.18957716 DH_LMP_raw_PBE = 0.41579417 eV/atom DH_LMP_PBE = 0.33507741 eV/atom DH_PBE = 0.46072173 eV/atom Cp_solid_PBE = 1.34527920e-04 eV/atom/K Cp_liquid_PBE = 2.78236806e-04 eV/atom/K Cp_avg_PBE = 2.01791880e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.54143849 eV/atom MT_PBE = 4121.14507706 K