======================================================================================================= 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: -3.7879002156000001 -1.4483394785999999 10.838378157299999 -5.6818490887999999 -8.2555359675000002 0.0000000000000000 11.995013627799999 -8.2555359675000002 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.572 10.022 14.561 90.000 101.460 73.221 In UNIT-cell, number of atoms: 27 3 30 total: 60 Inverse Matrix is: 0.0000000000000000 -5.6571124414567034E-002 5.6571124414567034E-002 0.0000000000000000 -8.2195924160959194E-002 -3.8934915064592276E-002 9.2264726833365507E-002 -3.0754912909593472E-002 1.4568120570358469E-002 In SUPER-cell, number of atoms: 54 6 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps ['N', 'C', 'Zr'] elements: ['N', 'C', 'Zr'] counts: [54, 6, 60] 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 = -17418.467700 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 11763.542360 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -3125.913320 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 19208.829550 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -40400.143000 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -12425.929650 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 19208.825750 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 2935.047335 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9999999999999999 ============================== Iteration 1 Current scale = 0.9999999999999999 Pressure = 34129.797220 New scale = 1.0099999999999998 ============================== Iteration 2 Current scale = 1.0099999999999998 Pressure = -25108.858920 Step reduced to 0.005 New scale = 1.005 ============================== Iteration 3 Current scale = 1.005 Pressure = 4260.676828 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 31579.377800 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = -23022.369900 Step reduced to 0.005 New scale = 1.01 ============================== Iteration 3 Current scale = 1.01 Pressure = 2658.763950 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/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 = 6609.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6623.3265611293909 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 49587.774240 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -3524.116450 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/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 = 9725.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9730.6748656788714 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 21082.025510 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -10369.474130 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 11047.897800 Step reduced to 0.0025 New scale = 1.0275 ============================== Iteration 4 Current scale = 1.0275 Pressure = 1773.410520 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12785.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12768.957258959790 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 36936.080000 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = 11070.787990 New scale = 1.0475 ============================== Iteration 3 Current scale = 1.0475 Pressure = -8376.618082 Step reduced to 0.005 New scale = 1.0425000000000002 ============================== Iteration 4 Current scale = 1.0425000000000002 Pressure = -14048.330351 New scale = 1.0375000000000003 ============================== Iteration 5 Current scale = 1.0375000000000003 Pressure = 13245.382400 Step reduced to 0.0025 New scale = 1.0400000000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 7 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 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4570.87 K Uncertainty = 15707.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4570.8739907999998 15737.695699647453 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 5200.0 K 5200, 5200, 1 Adaptive temp step = 100 5200 Start running job (temp, id) 5200 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 43448.954300 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = -609.886700 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 1 | 0 | 1 4400 | 1 | 0 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4558.44 K Uncertainty = 20786.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4558.4358247529999 20825.454945540736 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 5200 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4800.0000000000000 K 4800, 4800, 1 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 35048.670100 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 5033.288180 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = -4410.719130 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.out Collected 9 folders Wrote phase_pred.csv Label counts: solid = 7 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 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 4800 | 0 | 1 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4567.15 K Uncertainty = 20777.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4567.1547643079994 20736.205028748253 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 4800 0 1 1 5200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -4156.764760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 14309.497100 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = -25196.791077 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = -2423.642666 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -4229.693440 Converged! Now running full trajectory... Completed! ============================== 4800, 4800, 4 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1100 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -770.741510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -24352.204510 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 4435.734200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1300 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 5629.048600 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = -12616.189760 Step reduced to 0.005 New scale = 1.0600000000000005 ============================== Iteration 3 Current scale = 1.0600000000000005 Pressure = 2919.926600 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 4 | 0 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4597.84 K Uncertainty = 104.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4597.5181277555221 104.51522279838213 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 4 0 4 4800 0 4 4 5200 0 1 1 current fit 1 4597.5181277555221 104.51522279838213 possibilities: current fit 0 4597.5181277555221 104.51522279838213 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 -9.964196 0.127801 992.846605 12.711447 2163.677152 0.00000024 up 1.220e-09 P1 (1) 1500/1 -9.897293 0.193505 1503.287140 12.891221 2336.104982 -0.00000026 down 1.300e-08 P1 (1) 2000/1 -9.824020 0.257649 2001.595615 13.087791 922.470112 -0.00000096 down 3.120e-07 P1 (1) 2800/1 -9.676099 0.363476 2823.738870 13.512942 -2607.171583 -0.00000012 down 1.370e-07 P1 (1) 3600/1 -9.540170 0.462383 3592.121415 13.941937 -5745.779969 -0.00000009 down 3.010e-08 P1 (1) 4400/1 -9.325303 0.565265 4391.375105 14.630012 -2919.987731 0.00000852 up 6.050e-07 P1 (1) 4400/2 -9.284020 0.563084 4374.431960 14.800723 -6781.368689 0.00000776 up 4.560e-07 P1 (1) 4400/3 -9.254688 0.560333 4353.063935 14.776029 4823.190701 0.00001112 up 4.390e-08 P1 (1) 4400/4 -9.308970 0.570221 4429.878680 14.646236 864.401513 0.00000265 up 8.820e-08 P1 (1) 4800/1 -8.729634 0.612443 4757.889690 16.530007 50750.626150 0.00004465 up 1.040e-04 P1 (1) 4800/2 -8.695622 0.611433 4750.044505 17.047783 36626.057325 0.00002776 up 6.780e-05 P1 (1) 4800/3 -8.928611 0.592482 4602.817470 15.714611 45616.946500 0.00004077 up 1.390e-05 P1 (1) 4800/4 -8.753285 0.607818 4721.958740 15.960915 79348.667600 0.00007344 up 1.340e-04 P1 (1) 500/1 -10.030095 0.063789 495.557299 12.548353 1220.914108 0.00000000 up 1.790e-09 P1 (1) 5200/1 -8.667289 0.667488 5185.519085 16.663138 66375.797200 0.00006094 up 4.570e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 4 | 0 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4597.62 K Uncertainty = 104.51 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/cost_table.out Collected 56 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 56 Total wall time = 10:40:14 Total seconds = 38414 Total GPU hours = 10.67 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 4597.623665160576 STD_LMP = 104.51295267081382 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.28292062 PBE_energy_eV_per_atom = -9.42082005 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.72824010 PBE_energy_eV_per_atom = -8.91723992 DH_LMP_raw_PBE = 0.55468052 eV/atom DH_LMP_PBE = 0.48194475 eV/atom DH_PBE = 0.43084436 eV/atom Cp_solid_PBE = 1.86540037e-04 eV/atom/K Cp_liquid_PBE = 1.77138802e-04 eV/atom/K Cp_avg_PBE = 1.81839419e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.50358013 eV/atom MT_PBE = 4110.13960127 K