======================================================================================================= 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: -11.407832180000000 -1.6449827100000001 2.8055663500000003 0.99200171999999931 -9.8698962600000009 -5.6113776600000005 3.9679130799999989 -6.5799308400000003 8.4171277300000007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.862 11.397 11.397 80.406 94.593 94.592 In UNIT-cell, number of atoms: 2 1 1 total: 4 Inverse Matrix is: -7.9424735126748039E-002 -3.0541820250631754E-003 2.4437456819281771E-002 -2.0263637502508050E-002 -7.0922731258778210E-002 -4.0527275005016114E-002 2.1600849824768616E-002 -5.4002737328154769E-002 7.5603893536040009E-002 In SUPER-cell, number of atoms: 60 30 30 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps ['Zr', 'C', 'N'] elements: ['Zr', 'C', 'N'] counts: [60, 30, 30] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -9015.317440 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 20338.167800 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 5488.056208 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -9015.317440 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -1893.708883 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 = 26079.611700 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -31462.582800 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -2957.840434 Converged! 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 = 22563.033100 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -28713.585500 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -5471.335130 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 22563.033100 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 8092.035990 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 = 84084.971200 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = 32546.798740 New scale = 1.02875 ============================== Iteration 3 Current scale = 1.02875 Pressure = -4052.883162 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/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 = 6603.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6639.9357276207029 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: 1.02875 ============================== Iteration 1 Current scale = 1.02875 Pressure = 63069.630600 New scale = 1.03875 ============================== Iteration 2 Current scale = 1.03875 Pressure = 42448.781000 New scale = 1.04875 ============================== Iteration 3 Current scale = 1.04875 Pressure = 3427.679772 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/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 = 9755.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9733.1262935554441 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: 1.04875 ============================== Iteration 1 Current scale = 1.04875 Pressure = 50699.817300 New scale = 1.05875 ============================== Iteration 2 Current scale = 1.05875 Pressure = 26124.363000 New scale = 1.06875 ============================== Iteration 3 Current scale = 1.06875 Pressure = -9871.646500 Step reduced to 0.005 New scale = 1.0637500000000002 ============================== Iteration 4 Current scale = 1.0637500000000002 Pressure = 8169.892845 Step reduced to 0.0025 New scale = 1.0662500000000001 ============================== Iteration 5 Current scale = 1.0662500000000001 Pressure = 3302.362025 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/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 = 14280.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14290.402126389490 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: 1.0662500000000001 ============================== Iteration 1 Current scale = 1.0662500000000001 Pressure = -22438.605530 Step reduced to 0.005 New scale = 1.0612500000000002 ============================== Iteration 2 Current scale = 1.0612500000000002 Pressure = -6789.874450 New scale = 1.0562500000000004 ============================== Iteration 3 Current scale = 1.0562500000000004 Pressure = 1355.802740 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/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 = 13777.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13795.060482616040 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: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = 1294.535136 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = 974.293160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = 7546.711980 New scale = 1.0662500000000004 ============================== Iteration 2 Current scale = 1.0662500000000004 Pressure = -16059.420020 Step reduced to 0.005 New scale = 1.0612500000000005 ============================== Iteration 3 Current scale = 1.0612500000000005 Pressure = -9947.437433 New scale = 1.0562500000000006 ============================== Iteration 4 Current scale = 1.0562500000000006 Pressure = 12967.366897 Step reduced to 0.0025 New scale = 1.0587500000000005 ============================== Iteration 5 Current scale = 1.0587500000000005 Pressure = -6125.075489 Step reduced to 0.00125 New scale = 1.0575000000000006 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: 1.0662500000000001 ============================== Iteration 1 Current scale = 1.0662500000000001 Pressure = 2387.795420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0662500000000001 ============================== Iteration 1 Current scale = 1.0662500000000001 Pressure = 2456.843414 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0662500000000001 ============================== Iteration 1 Current scale = 1.0662500000000001 Pressure = -746.606259 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps ['Zr', 'C', 'N'] elements: ['Zr', 'C', 'N'] counts: [60, 30, 30] solid atom IDs: 1:120 liquid atom IDs: 121:240 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/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 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 3 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3430.46 K Uncertainty = 226.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3429.7511740896975 228.22310847382880 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 3 3 === 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 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 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0662500000000001 ============================== Iteration 1 Current scale = 1.0662500000000001 Pressure = 5766.750330 New scale = 1.0762500000000002 ============================== Iteration 2 Current scale = 1.0762500000000002 Pressure = -23017.245420 Step reduced to 0.005 New scale = 1.0712500000000003 ============================== Iteration 3 Current scale = 1.0712500000000003 Pressure = -11738.099790 New scale = 1.0662500000000004 ============================== Iteration 4 Current scale = 1.0662500000000004 Pressure = -5672.750038 New scale = 1.0612500000000005 ============================== Iteration 5 Current scale = 1.0612500000000005 Pressure = 14239.571670 Step reduced to 0.0025 New scale = 1.0637500000000004 Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/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 = 3399.09 K Uncertainty = 107.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3398.7251097517637 108.03377023989290 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 3398.7251097517637 108.03377023989290 possibilities: current fit 0 3398.7251097517637 108.03377023989290 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 -9.834215 0.127597 991.260145 12.988636 -1068.357847 0.00000035 up 4.680e-09 1500/1 -9.763880 0.190733 1481.745085 13.183127 -419.945678 0.00000065 up 5.370e-09 2000/1 -9.616262 0.259795 2018.274260 13.469382 13585.044285 -0.00000761 down 1.780e-07 2800/1 -9.491096 0.369055 2867.081385 13.868860 10132.484170 -0.00003128 down 8.860e-08 3200/1 -9.407498 0.419593 3259.691545 14.162847 4485.035591 -0.00003083 down 1.610e-07 3200/2 -9.361342 0.416135 3232.827535 14.532072 -24133.300925 -0.00003701 down 1.760e-07 3200/3 -9.368849 0.416263 3233.821465 14.473193 -21358.769355 -0.00003610 down 1.900e-07 3200/4 -9.387841 0.421906 3277.660755 14.454616 -23520.787510 -0.00003942 down 1.290e-07 3600/1 -8.904924 0.459176 3567.206180 15.971870 5808.781343 0.00000850 up 2.900e-05 3600/2 -8.836346 0.453220 3520.931310 16.060344 16857.639882 0.00002303 up 3.950e-05 3600/3 -8.964226 0.467403 3631.117370 15.805657 -3045.018114 0.00000207 up 7.910e-06 3600/4 -9.009462 0.463159 3598.144210 15.739882 -11097.840062 -0.00000436 down 1.460e-05 500/1 -9.900396 0.064457 500.744116 12.780761 1443.653794 -0.00000006 down 1.970e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/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 = 3399.39 K Uncertainty = 107.86 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/b2c175da-e294-4310-aaaf-56a64789f6fa/Zr2CN/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 = 38:09:41 Total seconds = 137381 Total GPU hours = 38.16 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3399.393130876529 STD_LMP = 107.86048202206968 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.38881604 PBE_energy_eV_per_atom = -9.44481979 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.91891510 PBE_energy_eV_per_atom = -8.97320403 DH_LMP_raw_PBE = 0.46990094 eV/atom DH_LMP_PBE = 0.39430667 eV/atom DH_PBE = 0.39602150 eV/atom Cp_solid_PBE = 1.88985669e-04 eV/atom/K Cp_liquid_PBE = 1.88985669e-04 eV/atom/K Cp_avg_PBE = 1.88985669e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.47161577 eV/atom MT_PBE = 3414.17700433 K