======================================================================================================= 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 8.2768836599999993 -8.2768836599999993 0.0000000000000000 8.2768836599999993 8.2768836599999993 12.415325489999999 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.705 11.705 12.415 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 6 total: 7 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.0545612823880952E-002 6.0409209617910714E-002 6.0409209617910714E-002 -0.0000000000000000 -6.0409209617910714E-002 6.0409209617910714E-002 0.0000000000000000 In SUPER-cell, number of atoms: 24 144 total: 168 POSCAR_STRCT atoms = 168 Accepted radius = 11 with 168 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps ['Ca', 'B'] elements: ['Ca', 'B'] counts: [24, 144] 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 = 5911.095270 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -32137.652000 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -13720.814390 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 5911.257090 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -4093.992470 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 13902.768690 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -25918.188500 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -6661.593790 New scale = 1.0025000000000004 ============================== Iteration 4 Current scale = 1.0025000000000004 Pressure = 12626.932750 Step reduced to 0.0025 New scale = 1.0050000000000003 ============================== Iteration 5 Current scale = 1.0050000000000003 Pressure = 3126.290358 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000003 ============================== Iteration 1 Current scale = 1.0050000000000003 Pressure = 29118.020600 New scale = 1.0150000000000003 ============================== Iteration 2 Current scale = 1.0150000000000003 Pressure = 8954.662971 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -30828.658800 Step reduced to 0.005 New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 Pressure = -20359.899190 New scale = 1.0150000000000006 ============================== Iteration 5 Current scale = 1.0150000000000006 Pressure = -816.543520 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000006 ============================== Iteration 1 Current scale = 1.0150000000000006 Pressure = 17395.725610 New scale = 1.0250000000000006 ============================== Iteration 2 Current scale = 1.0250000000000006 Pressure = -3145.888974 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/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 = 6612.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6618.4701558307434 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: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 33786.243110 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = 10801.637610 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = -5071.328660 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 4 Current scale = 1.0400000000000007 Pressure = 711.738960 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/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 = 10800.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10800.050494866375 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: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 5390.078280 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = -10233.507166 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 3 Current scale = 1.0300000000000007 Pressure = -1130.023860 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/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 = 10419.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10434.130648127444 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: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = 3856.701800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = 3980.675300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = 4333.243148 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: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = -3529.449833 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = -2561.389077 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 2081.844050 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 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 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2779.36 K Uncertainty = 9226.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2779.3590520720004 9206.9655954718019 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 === 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 next job: 1 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 14693.314940 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = 2770.990641 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/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 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 3200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2785.08 K Uncertainty = 8998.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2785.0791247617026 8987.2636894521020 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 3200 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 next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = -4546.934150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = 791.721064 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = -1303.210820 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 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 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2719.83 K Uncertainty = 109.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2719.5916462354153 110.22498205040736 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 3200 0 4 4 current fit 1 2719.5916462354153 110.22498205040736 possibilities: current fit 0 2719.5916462354153 110.22498205040736 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 -6.284443 0.128926 1000.390522 10.419336 17.680135 -0.00000021 down 1.550e-08 1500/1 -6.196826 0.194306 1507.706880 10.490540 9070.505460 -0.00000094 down 1.190e-07 2000/1 -6.061654 0.256499 1990.289175 10.703521 9118.240829 -0.00000514 down 2.540e-07 2400/1 -5.968639 0.316445 2455.429455 11.220420 -23896.114725 -0.00002775 down 1.050e-06 2400/2 -6.004193 0.311501 2417.073665 11.065523 -15846.335745 -0.00002202 down 9.070e-08 2400/3 -6.041876 0.312924 2428.115535 11.028823 -14731.452150 -0.00003342 down 1.440e-07 2400/4 -6.000963 0.314992 2444.155995 11.184196 -24672.832200 -0.00003520 down 1.960e-07 2800/1 -5.693106 0.360651 2798.442955 11.572983 1815.534134 -0.00000181 down 4.650e-05 2800/2 -5.633864 0.356218 2764.050080 11.722676 -3707.296241 -0.00000133 down 5.440e-05 2800/3 -5.642015 0.358241 2779.745255 11.689949 4233.882401 0.00000321 up 4.880e-05 2800/4 -5.760824 0.360884 2800.253330 11.473307 -6636.786443 -0.00000449 down 1.880e-06 3200/1 -5.364477 0.409142 3174.707480 12.249723 18666.674685 0.00000690 up 1.030e-04 3200/2 -5.355647 0.409365 3176.442390 12.328121 19191.924035 0.00000657 up 8.770e-05 3200/3 -5.354942 0.410214 3183.029860 12.309636 15888.036330 0.00000751 up 2.190e-04 3200/4 -5.353489 0.412472 3200.549755 12.365033 19163.580063 0.00001028 up 1.390e-04 500/1 -6.350634 0.064141 497.697384 10.280903 -740.036600 0.00000002 up 2.750e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 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 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2719.81 K Uncertainty = 110.44 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/360aea76-0825-491b-a50b-dcc3d1cfdbe8/CaB6/Dir_lammps/cost_table.out Collected 51 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 51 Total wall time = 24:32:30 Total seconds = 88350 Total GPU hours = 24.54 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2719.805619038659 STD_LMP = 110.44392414064313 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.97066119 PBE_energy_eV_per_atom = -5.97064973 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.64425933 PBE_energy_eV_per_atom = -5.64752503 DH_LMP_raw_PBE = 0.32640187 eV/atom DH_LMP_PBE = 0.21536672 eV/atom DH_PBE = 0.21208955 eV/atom Cp_solid_PBE = 2.31323213e-04 eV/atom/K Cp_liquid_PBE = 7.32118924e-04 eV/atom/K Cp_avg_PBE = 3.46984820e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.32312470 eV/atom MT_PBE = 2678.41916701 K