======================================================================================================= 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: -4.4447639999999993 6.2858479999999997 -7.6985560000000000 -8.8895280000000003 -6.2858479999999997 0.0000000000000000 -4.4447639999999993 6.2858479999999997 7.6985560000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.887 10.887 10.887 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: -3.7497303943846434E-002 -7.4994607887692868E-002 -3.7497303943846434E-002 5.3029174955126712E-002 -5.3029174955126705E-002 5.3029174955126712E-002 -6.4947244652113975E-002 0.0000000000000000 6.4947244652113975E-002 In SUPER-cell, number of atoms: 64 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps ['Si'] elements: ['Si'] counts: [64] 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 = -6006.921080 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 1321.013196 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -1203.985780 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -2608.237909 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -1670.772090 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7592.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7607.1796229515985 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -6417.552580 Step reduced to 0.005 New scale = 0.99 ============================== Iteration 2 Current scale = 0.99 Pressure = 2111.246444 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7594.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7605.4172213470019 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 4090.683500 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1154.40 K Uncertainty = 7374.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7398.3719198863819 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 3417.403832 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 1405.406747 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 2388.709120 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 864.108389 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 1117.140360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -235.083421 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 2 | 2 | 4 1250 | 1 | 3 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1143.43 K Uncertainty = 3085.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1143.4343399999998 3079.2450730682249 500 1 0 1 1000 1 0 1 1125 2 2 4 1250 1 3 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -7515.984330 Step reduced to 0.005 New scale = 0.99 ============================== Iteration 2 Current scale = 0.99 Pressure = 3088.849900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 4923.922100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 517.962177 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 3708.989955 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 2 | 2 | 4 1250 | 1 | 3 | 4 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1211.19 K Uncertainty = 225.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1212.1702613942466 225.74145201579157 500 1 0 1 1000 4 0 4 1125 2 2 4 1250 1 3 4 1375 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -1492.864455 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 5115.164940 New scale = 1.0 ============================== Iteration 2 Current scale = 1.0 Pressure = -7382.296301 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 3 Current scale = 0.995 Pressure = -2841.225591 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -3431.905270 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 2 | 2 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1144.83 K Uncertainty = 59.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1144.8567636672124 58.600280043896568 500 1 0 1 1000 4 0 4 1125 2 2 4 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1144.8567636672124 58.600280043896568 possibilities: current fit 1 1144.8010140455306 58.988677200167317 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 -5.180656 0.129041 1006.163356 20.548398 -3354.437370 -0.00000870 down 1.200e-06 1000/2 -5.210582 0.128457 1001.609867 20.896415 -8238.527695 -0.00001252 down 1.690e-08 1000/3 -5.281832 0.128526 1002.147553 20.812731 -8433.719145 -0.00001938 down 7.240e-08 1000/4 -5.201772 0.127590 994.850107 20.950764 -8977.579455 -0.00001291 down 1.680e-08 1125/1 -5.186735 0.145819 1136.984520 20.807441 -3411.254877 -0.00001190 down 4.610e-07 1125/2 -5.122279 0.144188 1124.271830 20.572221 -2099.436773 -0.00000717 down 6.100e-06 1125/3 -5.136077 0.142679 1112.501205 20.616786 2984.223260 -0.00001089 down 9.680e-07 1125/4 -5.129383 0.146327 1140.947760 20.628949 -3473.003516 -0.00000839 down 1.060e-05 1250/1 -5.039420 0.162610 1267.908110 19.939175 4769.485401 -0.00000780 down 3.000e-05 1250/2 -5.010993 0.155935 1215.862315 19.828541 1235.233053 -0.00000354 down 2.230e-05 1250/3 -5.077414 0.161402 1258.489215 20.294378 -1041.372635 -0.00001031 down 1.750e-05 1250/4 -5.160502 0.167735 1307.868330 20.671139 -1959.421630 -0.00002110 down 1.590e-07 1375/1 -5.007759 0.178533 1392.069725 19.636280 2742.895613 -0.00000770 down 4.770e-05 1375/2 -5.062847 0.179673 1400.957960 20.098185 4301.596040 -0.00000709 down 1.400e-05 1375/3 -4.953064 0.171776 1339.382890 19.658270 -1524.391296 0.00001416 up 7.590e-05 1375/4 -4.980989 0.178924 1395.117600 19.740909 -2468.175961 0.00000531 up 4.860e-05 1500/1 -4.822472 0.192409 1500.263440 18.696772 -528.368492 0.00000157 up 2.050e-04 2000/1 -4.774744 0.259111 2020.350175 19.191925 2618.467561 -0.00000419 down 3.580e-04 500/1 -5.292258 0.065428 510.157870 20.387505 4354.143891 -0.00000518 down 9.320e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 2 | 2 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1145.09 K Uncertainty = 59.25 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/cost_table.out Collected 43 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 43 Total wall time = 18:14:01 Total seconds = 65641 Total GPU hours = 18.23 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1145.0942355118268 STD_LMP = 59.25465400774558 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.19300535 PBE_energy_eV_per_atom = -5.16980881 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.07188327 PBE_energy_eV_per_atom = -5.03404297 DH_LMP_raw_PBE = 0.12112208 eV/atom DH_LMP_PBE = 0.08520503 eV/atom DH_PBE = 0.09984879 eV/atom Cp_solid_PBE = 1.86236542e-04 eV/atom/K Cp_liquid_PBE = 3.92843210e-04 eV/atom/K Cp_avg_PBE = 2.79354813e-04 eV/atom/K DeltaT_PBE = 128.57 K DH_raw_PBE = 0.13576584 eV/atom MT_PBE = 1341.89578897 K