======================================================================================================= 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: 1.4533824900000001 7.5519889800000009 7.4729128800000000 10.173666210000000 -2.5173296600000001 0.0000000000000000 1.4533824900000001 7.5519889800000009 -7.4729128800000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.723 10.480 10.723 92.154 88.355 92.154 In UNIT-cell, number of atoms: 2 4 total: 6 Inverse Matrix is: 1.5637519241529573E-002 9.3825115449177460E-002 1.5637519241529573E-002 6.3198278574199240E-002 -1.8056670934928059E-002 6.3198278574199240E-002 6.6908313803331801E-002 0.0000000000000000 -6.6908313803331801E-002 In SUPER-cell, number of atoms: 44 88 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps ['Re', 'B'] elements: ['Re', 'B'] counts: [44, 88] 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 = -10846.736350 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 31766.055100 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 10514.600250 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -10846.738240 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -291.909386 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 30965.949400 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -53411.973200 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -14852.712740 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 30527.019600 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 6653.806962 New scale = 1.00375 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 39378.789400 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -51615.607200 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -13539.941110 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 33599.551400 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 12314.993760 New scale = 1.00875 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 44753.185600 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = -49940.282300 Step reduced to 0.005 New scale = 1.0137500000000002 ============================== Iteration 3 Current scale = 1.0137500000000002 Pressure = -8710.817050 New scale = 1.0087500000000003 ============================== Iteration 4 Current scale = 1.0087500000000003 Pressure = 35810.348800 Step reduced to 0.0025 New scale = 1.0112500000000002 ============================== Iteration 5 Current scale = 1.0112500000000002 Pressure = 20105.826097 New scale = 1.0137500000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/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 = 6615.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6621.1953303606542 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: 1.0137500000000002 ============================== Iteration 1 Current scale = 1.0137500000000002 Pressure = 64187.399400 New scale = 1.0237500000000002 ============================== Iteration 2 Current scale = 1.0237500000000002 Pressure = 7414.886680 New scale = 1.0337500000000002 ============================== Iteration 3 Current scale = 1.0337500000000002 Pressure = -68554.591400 Step reduced to 0.005 New scale = 1.0287500000000003 ============================== Iteration 4 Current scale = 1.0287500000000003 Pressure = -49365.857200 New scale = 1.0237500000000004 ============================== Iteration 5 Current scale = 1.0237500000000004 Pressure = -4943.116729 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/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 = 9718.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9704.2201277592703 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: 1.0237500000000004 ============================== Iteration 1 Current scale = 1.0237500000000004 Pressure = 62196.469900 New scale = 1.0337500000000004 ============================== Iteration 2 Current scale = 1.0337500000000004 Pressure = 14529.017030 New scale = 1.0437500000000004 ============================== Iteration 3 Current scale = 1.0437500000000004 Pressure = -36082.198810 Step reduced to 0.005 New scale = 1.0387500000000005 ============================== Iteration 4 Current scale = 1.0387500000000005 Pressure = -6800.544640 New scale = 1.0337500000000006 ============================== Iteration 5 Current scale = 1.0337500000000006 Pressure = 10179.944370 Step reduced to 0.0025 New scale = 1.0362500000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/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 = 14285.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14268.057431884217 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: 1.0362500000000006 ============================== Iteration 1 Current scale = 1.0362500000000006 Pressure = -35476.348560 Step reduced to 0.005 New scale = 1.0312500000000007 ============================== Iteration 2 Current scale = 1.0312500000000007 Pressure = -7535.782076 New scale = 1.0262500000000008 ============================== Iteration 3 Current scale = 1.0262500000000008 Pressure = 14007.438400 Step reduced to 0.0025 New scale = 1.0287500000000007 ============================== Iteration 4 Current scale = 1.0287500000000007 Pressure = -21961.904940 Step reduced to 0.00125 New scale = 1.0275000000000007 ============================== Iteration 5 Current scale = 1.0275000000000007 Pressure = 3818.130367 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/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 = 14403.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14332.189054970435 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: 1.0237500000000004 ============================== Iteration 1 Current scale = 1.0237500000000004 Pressure = -9922.454000 Step reduced to 0.005 New scale = 1.0187500000000005 ============================== Iteration 2 Current scale = 1.0187500000000005 Pressure = 41175.298640 Step reduced to 0.0025 New scale = 1.0212500000000004 ============================== Iteration 3 Current scale = 1.0212500000000004 Pressure = 20801.031000 New scale = 1.0237500000000004 ============================== Iteration 4 Current scale = 1.0237500000000004 Pressure = -5931.183660 Step reduced to 0.00125 New scale = 1.0225000000000004 ============================== Iteration 5 Current scale = 1.0225000000000004 Pressure = -10280.930326 New scale = 1.0212500000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0212500000000004 ============================== Iteration 1 Current scale = 1.0212500000000004 Pressure = 7390.052900 New scale = 1.0312500000000004 ============================== Iteration 2 Current scale = 1.0312500000000004 Pressure = -48547.305400 Step reduced to 0.005 New scale = 1.0262500000000006 ============================== Iteration 3 Current scale = 1.0262500000000006 Pressure = -20110.814216 New scale = 1.0212500000000007 ============================== Iteration 4 Current scale = 1.0212500000000007 Pressure = 6950.291580 Step reduced to 0.0025 New scale = 1.0237500000000006 ============================== Iteration 5 Current scale = 1.0237500000000006 Pressure = 215.534820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0237500000000006 ============================== Iteration 1 Current scale = 1.0237500000000006 Pressure = -9269.179024 Step reduced to 0.005 New scale = 1.0187500000000007 ============================== Iteration 2 Current scale = 1.0187500000000007 Pressure = 18087.753420 Step reduced to 0.0025 New scale = 1.0212500000000007 ============================== Iteration 3 Current scale = 1.0212500000000007 Pressure = 19676.389936 New scale = 1.0237500000000006 ============================== Iteration 4 Current scale = 1.0237500000000006 Pressure = -9319.134590 Step reduced to 0.00125 New scale = 1.0225000000000006 ============================== Iteration 5 Current scale = 1.0225000000000006 Pressure = 9319.200390 Step reduced to 0.000625 New scale = 1.0231250000000007 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: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = 5740.843026 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = -47236.664370 Step reduced to 0.005 New scale = 1.0325000000000009 ============================== Iteration 3 Current scale = 1.0325000000000009 Pressure = -26586.796495 New scale = 1.027500000000001 ============================== Iteration 4 Current scale = 1.027500000000001 Pressure = -11815.155160 New scale = 1.022500000000001 ============================== Iteration 5 Current scale = 1.022500000000001 Pressure = 38704.742200 Step reduced to 0.0025 New scale = 1.025000000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.025000000000001 ============================== Iteration 1 Current scale = 1.025000000000001 Pressure = 31746.958600 New scale = 1.035000000000001 ============================== Iteration 2 Current scale = 1.035000000000001 Pressure = -16159.998107 Step reduced to 0.005 New scale = 1.0300000000000011 ============================== Iteration 3 Current scale = 1.0300000000000011 Pressure = 2836.481832 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0300000000000011 ============================== Iteration 1 Current scale = 1.0300000000000011 Pressure = -4068.505519 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/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 = 2997.63 K Uncertainty = 106.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2996.2952035624676 106.15540861712275 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 2996.2952035624676 106.15540861712275 possibilities: current fit 0 2996.2952035624676 106.15540861712275 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 -8.899290 0.128884 1000.882551 9.446877 -4171.292580 0.00000075 up 5.490e-09 1500/1 -8.782982 0.191105 1484.074480 9.588291 -7156.479965 0.00000025 up 2.630e-08 2000/1 -8.751928 0.260487 2022.879840 9.640573 2916.868475 -0.00000471 down 3.880e-08 2800/1 -8.605218 0.357502 2776.270715 9.759261 27694.655700 -0.00000356 down 1.850e-08 2800/2 -8.563536 0.367690 2855.391070 9.832078 14246.412435 -0.00000293 down 3.970e-08 2800/3 -8.599792 0.356446 2768.070885 9.771251 25656.843050 -0.00000677 down 1.270e-08 2800/4 -8.584640 0.360203 2797.245095 9.784365 24187.139750 -0.00000427 down 6.230e-09 3200/1 -7.889243 0.404665 3142.527690 10.892046 8106.484340 0.00003639 up 6.140e-05 3200/2 -7.913092 0.407429 3163.990230 10.698114 26487.626160 0.00005744 up 6.940e-05 3200/3 -7.885277 0.408977 3176.014900 10.912766 9396.915725 0.00003683 up 8.690e-05 3200/4 -7.881944 0.412490 3203.293690 10.921482 5166.809495 0.00003958 up 6.470e-05 3600/1 -7.793084 0.461074 3580.589575 11.309104 -12601.965665 0.00001377 up 1.380e-04 500/1 -8.968409 0.064386 500.008605 9.331129 1724.025998 0.00000002 up 1.730e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/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 = 2996.90 K Uncertainty = 106.96 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps/cost_table.out Collected 72 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 72 Total wall time = 23:15:01 Total seconds = 83701 Total GPU hours = 23.25 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2996.899219262634 STD_LMP = 106.95812577637953 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.59165739 PBE_energy_eV_per_atom = -8.57671784 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.88348987 PBE_energy_eV_per_atom = -7.90267988 DH_LMP_raw_PBE = 0.70816752 eV/atom DH_LMP_PBE = 0.62483211 eV/atom DH_PBE = 0.59070255 eV/atom Cp_solid_PBE = 1.62089701e-04 eV/atom/K Cp_liquid_PBE = 2.54587358e-04 eV/atom/K Cp_avg_PBE = 2.08338529e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.67403796 eV/atom MT_PBE = 2833.20270541 K