======================================================================================================= 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: 4.3814397400000002 0.0000000000000000 -10.118499790000001 9.4931187700000006 -4.1308621199999997 3.7944374399999998 -3.6512014500000003 -10.327155299999999 -1.2648124999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.026 11.026 11.026 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 3.3162420292430300E-002 7.8029223686747626E-002 -3.1211689474699052E-002 -1.3793796736934860E-003 -3.1725625182295970E-002 -8.4141836881366117E-002 -8.4469127992753884E-002 3.3787651197101552E-002 -1.3515060478840622E-002 In SUPER-cell, number of atoms: 117 total: 117 POSCAR_STRCT atoms = 117 Accepted radius = 11 with 117 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps ['Cu'] elements: ['Cu'] counts: [117] solid atom IDs: 1:117 liquid atom IDs: 118:234 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 = 33404.197700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 286.139880 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 59349.843300 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 30624.751900 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 3321.243597 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 33883.489900 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 11382.123140 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = -7499.343672 Step reduced to 0.005 New scale = 1.0450000000000002 ============================== Iteration 4 Current scale = 1.0450000000000002 Pressure = 1547.026942 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 28254.485550 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 10393.877480 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = -6156.519225 Step reduced to 0.005 New scale = 1.0600000000000003 ============================== Iteration 4 Current scale = 1.0600000000000003 Pressure = 2006.887130 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/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 = 7613.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7610.9481783087358 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 19870.729020 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -5610.897567 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 5028.375910 Step reduced to 0.0025 New scale = 1.0375 ============================== Iteration 4 Current scale = 1.0375 Pressure = -716.291211 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/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 = 7617.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7617.2042372763672 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: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = -9050.262510 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = 1083.098590 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/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 = 7377.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7373.1502498060227 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 1137.370935 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 4463.700237 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 1768.862059 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: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = -404.848582 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = 252.660503 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = -66.485228 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/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 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1309.45 K Uncertainty = 263.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1308.6997594247832 261.80807903781010 500 1 0 1 1000 1 0 1 1125 4 0 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 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: 1 MD duplicate(s) at 1375.0000000000000 K 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: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = 3924.648100 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1234.07 K Uncertainty = 57.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1234.0768968784746 57.200774559702118 500 1 0 1 1000 1 0 1 1125 4 0 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 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 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: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = 6307.926544 New scale = 1.0475 ============================== Iteration 2 Current scale = 1.0475 Pressure = -16312.336970 Step reduced to 0.005 New scale = 1.0425000000000002 ============================== Iteration 3 Current scale = 1.0425000000000002 Pressure = -5017.142919 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = 7886.928601 Step reduced to 0.0025 New scale = 1.0400000000000003 ============================== Iteration 5 Current scale = 1.0400000000000003 Pressure = 1485.943666 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 2650.512124 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 3870.564960 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/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1224.77 K Uncertainty = 33.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1224.7621851443105 33.333437007844729 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1224.7621851443105 33.333437007844729 possibilities: current fit 0 1224.7621851443105 33.333437007844729 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 -3.954165 0.128701 999.951300 12.568819 10790.032930 -0.00001140 down 2.230e-07 1125/1 -3.917045 0.144629 1123.703815 12.783791 10028.234355 -0.00000332 down 3.430e-07 1125/2 -3.934215 0.144883 1125.675845 12.691284 9611.446765 -0.00000733 down 3.920e-08 1125/3 -3.936968 0.147407 1145.281010 12.675721 10215.086610 -0.00000826 down 5.320e-08 1125/4 -3.936485 0.144074 1119.386305 12.653714 11994.848265 -0.00000609 down 5.550e-08 1250/1 -3.791095 0.160676 1248.376830 13.602703 1884.163448 0.00000627 up 2.730e-05 1250/2 -3.779774 0.159626 1240.222680 13.722262 -605.589963 0.00000640 up 2.480e-05 1250/3 -3.901830 0.161813 1257.210125 12.990430 -755.615636 -0.00001292 down 1.020e-07 1250/4 -3.821484 0.161679 1256.170965 13.510595 -4748.359760 -0.00000084 down 1.120e-05 1375/1 -3.751918 0.175327 1362.206640 13.977877 -5349.711835 0.00000692 up 3.990e-05 1375/2 -3.760049 0.175834 1366.148365 13.855074 619.084581 0.00000731 up 3.620e-05 1375/3 -3.748799 0.174497 1355.763035 14.045000 -7113.883805 0.00000412 up 5.110e-05 1375/4 -3.748614 0.177066 1375.721215 14.046949 -7705.704760 0.00000456 up 3.380e-05 1500/1 -3.724528 0.194341 1509.943735 14.242184 -9017.454310 0.00000381 up 5.300e-05 2000/1 -3.619609 0.252061 1958.397180 15.010407 -3229.577944 0.00000767 up 1.150e-04 500/1 -4.028419 0.064772 503.247358 12.311025 -3999.650300 0.00000054 up 1.780e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1224.91 K Uncertainty = 33.37 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/85f5f312-14bd-485f-a478-c5601b79ff45/Cu/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 49 Total wall time = 14:40:40 Total seconds = 52840 Total GPU hours = 14.68 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1224.9139288038225 STD_LMP = 33.371096312043775 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.92827191 PBE_energy_eV_per_atom = -3.56070254 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.78863698 PBE_energy_eV_per_atom = -3.41899726 DH_LMP_raw_PBE = 0.13963493 eV/atom DH_LMP_PBE = 0.12044035 eV/atom DH_PBE = 0.12251069 eV/atom Cp_solid_PBE = 1.58842651e-04 eV/atom/K Cp_liquid_PBE = 2.25049049e-04 eV/atom/K Cp_avg_PBE = 1.91945850e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.14170528 eV/atom MT_PBE = 1245.96991973 K