======================================================================================================= 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 13.867852839999999 4.9926472100000003 9.9852944200000007 0.0000000000000000 -9.9852944200000007 4.9926472100000003 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.868 11.164 11.164 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: 0.0000000000000000 4.0058908949026265E-002 -8.0117817898052529E-002 -0.0000000000000000 8.0117817898052529E-002 4.0058908949026265E-002 7.2109216295952572E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 40 80 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/Dir_lammps ['Si', 'O'] elements: ['Si', 'O'] counts: [40, 80] 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 = 17282.589670 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 9264.233050 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 1136.461827 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 4304.896140 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 13358.298400 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 3697.502792 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2487.418140 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/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 = 6603.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.9265086375090 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -5309.202870 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 8118.670550 Step reduced to 0.0025 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = -2392.410339 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/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 = 9729.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9760.2411624148517 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 2951.098871 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/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 = 14285.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14295.659763000580 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 2693.481880 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/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 = 13754.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13786.337214842921 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 5943.205890 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -7666.536730 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = 5930.929691 Step reduced to 0.0025 New scale = 1.0350000000000001 ============================== Iteration 4 Current scale = 1.0350000000000001 Pressure = 4122.332360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -610.023340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -5574.531671 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -516.667180 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 11528.479990 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = 3540.897650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = -5117.749884 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -3368.244300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 4115.929220 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/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 = 3398.98 K Uncertainty = 107.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3399.0411410453189 107.82340182243081 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 3399.0411410453189 107.82340182243081 possibilities: current fit 0 3399.0411410453189 107.82340182243081 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 -7.782680 0.128430 997.732688 16.502284 -7101.896658 0.00000034 up 1.660e-07 1500/1 -7.718362 0.192146 1492.726695 16.286600 -3618.516624 -0.00000021 down 1.730e-07 2000/1 -7.623065 0.257530 2000.671560 16.134591 -1308.077143 -0.00000084 down 9.240e-10 2800/1 -7.534951 0.356504 2769.575840 16.042232 229.243932 -0.00001533 down 6.340e-08 3200/1 -7.373438 0.411566 3197.338845 15.705357 -4750.926961 -0.00000668 down 1.020e-06 3200/2 -7.372933 0.407997 3169.610935 15.826764 -56.761198 -0.00000374 down 7.690e-08 3200/3 -7.401594 0.407080 3162.487670 15.753000 -3557.747384 -0.00000298 down 3.190e-08 3200/4 -7.414524 0.411932 3200.179020 16.035245 190.304799 -0.00000224 down 1.490e-07 3600/1 -7.210098 0.463502 3600.814425 16.219251 6585.564669 -0.00000287 down 7.680e-06 3600/2 -7.246113 0.474498 3686.232985 16.418766 3564.266230 -0.00000757 down 9.100e-06 3600/3 -7.255366 0.467705 3633.461695 16.147429 -993.202698 0.00001330 up 7.440e-06 3600/4 -7.190408 0.463196 3598.430660 16.118569 2000.457147 -0.00000965 down 5.670e-06 500/1 -7.846657 0.064641 502.180184 16.547065 -5680.939771 0.00000009 up 1.300e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/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 = 3398.48 K Uncertainty = 107.82 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/Dir_lammps/cost_table.out Collected 37 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 37 Total wall time = 9:50:29 Total seconds = 35429 Total GPU hours = 9.84 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3398.4777402998425 STD_LMP = 107.82242651751959 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.39144813 PBE_energy_eV_per_atom = -7.40414171 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.23130229 PBE_energy_eV_per_atom = -7.24634200 DH_LMP_raw_PBE = 0.16014583 eV/atom DH_LMP_PBE = 0.09621538 eV/atom DH_PBE = 0.09386926 eV/atom Cp_solid_PBE = 1.59826143e-04 eV/atom/K Cp_liquid_PBE = 1.59826143e-04 eV/atom/K Cp_avg_PBE = 1.59826143e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.15779971 eV/atom MT_PBE = 3315.60908734 K