======================================================================================================= 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 -11.068659660000000 0.0000000000000000 11.068759620000000 0.0000000000000000 11.068662690000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.069 11.069 11.069 90.000 90.000 90.000 In UNIT-cell, number of atoms: 3 1 total: 4 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.0345150810626065E-002 0.0000000000000000 9.0344359651022943E-002 -0.0000000000000000 -9.0345175542239045E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 81 27 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps ['Ni', 'Sn'] elements: ['Ni', 'Sn'] counts: [81, 27] 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 = 11406.087300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -25971.208300 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -8057.009400 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 11406.086420 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 1443.657075 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 = 32108.565600 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -5572.686390 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 13566.849270 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 4 Current scale = 1.0100000000000002 Pressure = 4107.944830 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 45096.885400 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 11062.731870 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -15189.145940 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = -2933.320167 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 57343.712300 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 29131.279500 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = 6562.308450 New scale = 1.0550000000000004 ============================== Iteration 4 Current scale = 1.0550000000000004 Pressure = -10069.114845 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 5 Current scale = 1.0500000000000005 Pressure = -2062.541310 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7265.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7256.6623521665952 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -26752.769690 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -19028.652197 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = -8057.049281 New scale = 1.0350000000000008 ============================== Iteration 4 Current scale = 1.0350000000000008 Pressure = 4697.543580 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7269.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7273.4614189967351 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 14068.531330 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -9584.086055 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -1061.450210 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1655.45 K Uncertainty = 6993.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1655.4482070000001 7022.4551642358738 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 2658.214720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 2567.376284 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 3782.490830 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 1026.861550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = -3722.248807 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 3177.008870 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1687.16 K Uncertainty = 33.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1687.1895216418848 33.429186729274868 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 0 4 4 2000 0 1 1 current fit 1 1687.1895216418848 33.429186729274868 possibilities: current fit 0 1687.1895216418848 33.429186729274868 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 -5.382293 0.127197 988.618483 13.573309 3552.249062 -0.00000015 down 1.090e-08 P1 (1) 1500/1 -5.273845 0.191589 1489.090005 14.143751 423.661490 0.00000030 up 1.350e-07 P1 (1) 1625/1 -5.254824 0.210503 1636.099785 14.229724 346.318947 -0.00000326 down 1.320e-08 P1 (1) 1625/2 -5.244506 0.211265 1642.016695 14.288433 167.836136 -0.00000327 down 8.890e-07 P1 (1) 1625/3 -5.204135 0.208256 1618.633055 14.516215 -1207.055744 0.00000346 up 2.200e-07 P1 (1) 1625/4 -5.171803 0.207944 1616.204410 14.684948 3060.139984 0.00000691 up 1.540e-06 P1 (1) 1750/1 -5.048835 0.224892 1747.933300 15.591219 -2637.162150 0.00001652 up 4.260e-05 P1 (1) 1750/2 -5.086529 0.222064 1725.955070 15.070075 13179.453782 0.00001907 up 1.240e-05 P1 (1) 1750/3 -5.049671 0.222478 1729.172485 15.503618 3340.588572 0.00001903 up 4.730e-05 P1 (1) 1750/4 -5.044552 0.224459 1744.566950 15.716171 -6585.568199 0.00001426 up 3.070e-05 P1 (1) 2000/1 -4.973390 0.255119 1982.867325 16.186030 -4625.138326 0.00001132 up 4.960e-05 P1 (1) 500/1 -5.457481 0.063650 494.708507 13.264845 -861.641120 0.00000021 up 2.640e-09 Pm-3m (221) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1687.15 K Uncertainty = 33.37 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps/cost_table.out Collected 43 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 43 Total wall time = 15:20:07 Total seconds = 55207 Total GPU hours = 15.34 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1687.152769545776 STD_LMP = 33.36725100885604 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.21931204 PBE_energy_eV_per_atom = -4.96679777 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.04923461 PBE_energy_eV_per_atom = -4.80819320 DH_LMP_raw_PBE = 0.17007743 eV/atom DH_LMP_PBE = 0.13609668 eV/atom DH_PBE = 0.12462382 eV/atom Cp_solid_PBE = 2.07099872e-04 eV/atom/K Cp_liquid_PBE = 3.36592130e-04 eV/atom/K Cp_avg_PBE = 2.71846001e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.15860457 eV/atom MT_PBE = 1544.92692082 K