======================================================================================================= 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: -8.9742068100000001 0.0000000000000000 6.5250820000000003 4.4871019199999997 -7.7718909599999995 6.5250820000000003 4.4871048900000003 7.7718909599999995 6.5250820000000003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.096 11.096 11.096 88.926 88.926 88.926 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -7.4286973855315755E-002 3.7143486927657877E-002 3.7143486927657877E-002 1.4194249091560590E-008 -6.4334414588605865E-002 6.4334400394356769E-002 5.1084926340133847E-002 5.1084926340133854E-002 5.1084926340133854E-002 In SUPER-cell, number of atoms: 54 108 total: 162 POSCAR_STRCT atoms = 162 Accepted radius = 11 with 162 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps ['Al', 'B'] elements: ['Al', 'B'] counts: [54, 108] 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 = -2884.674580 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 31992.206600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -32507.351500 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -2402.458410 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 41997.808000 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -20056.839440 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 9444.040460 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = -5772.242710 Step reduced to 0.00125 New scale = 1.0112500000000002 ============================== Iteration 5 Current scale = 1.0112500000000002 Pressure = 1703.640224 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0112500000000002 ============================== Iteration 1 Current scale = 1.0112500000000002 Pressure = 85646.589700 New scale = 1.0212500000000002 ============================== Iteration 2 Current scale = 1.0212500000000002 Pressure = 20494.235080 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = -31351.435900 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 4 Current scale = 1.0262500000000003 Pressure = 8666.879583 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 5 Current scale = 1.0287500000000003 Pressure = -15626.783732 Step reduced to 0.00125 New scale = 1.0275000000000003 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/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 = 6613.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.6861418039252 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 164674.991000 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = 103704.748400 New scale = 1.0475000000000003 ============================== Iteration 3 Current scale = 1.0475000000000003 Pressure = 113989.924420 New scale = 1.0575000000000003 ============================== Iteration 4 Current scale = 1.0575000000000003 Pressure = 77804.479300 New scale = 1.0675000000000003 ============================== Iteration 5 Current scale = 1.0675000000000003 Pressure = 69179.850300 New scale = 1.0775000000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10781.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10800.804917795849 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 86965.927000 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = 77196.304520 New scale = 1.0475000000000003 ============================== Iteration 3 Current scale = 1.0475000000000003 Pressure = 48399.755300 New scale = 1.0575000000000003 ============================== Iteration 4 Current scale = 1.0575000000000003 Pressure = 26933.983914 New scale = 1.0675000000000003 ============================== Iteration 5 Current scale = 1.0675000000000003 Pressure = 18224.875500 New scale = 1.0775000000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/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 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10891.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10852.991589156689 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 2462.418300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 58205.245210 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -1276.332313 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps ['Al', 'B'] elements: ['Al', 'B'] counts: [54, 108] 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/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 2 | 0 | 2 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2034.07 K Uncertainty = 10727.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2034.0722972999999 10719.007996643053 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 2 0 2 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 16428.184090 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 3806.934670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -10655.859750 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 4253.376410 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = 4063.381840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = -47.177100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = 25440.827100 New scale = 1.0875000000000004 ============================== Iteration 2 Current scale = 1.0875000000000004 Pressure = 16004.193600 New scale = 1.0975000000000004 ============================== Iteration 3 Current scale = 1.0975000000000004 Pressure = 3901.155400 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/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 1500 | 1 | 0 | 1 2000 | 2 | 2 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2000.93 K Uncertainty = 577.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2000.9270960319998 576.29868786933196 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 2 2 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 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: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -62081.098200 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -62611.641500 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = -31472.439300 New scale = 1.0275000000000007 ============================== Iteration 4 Current scale = 1.0275000000000007 Pressure = -30378.657800 New scale = 1.0225000000000009 ============================== Iteration 5 Current scale = 1.0225000000000009 Pressure = 862.380070 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps ['Al', 'B'] elements: ['Al', 'B'] counts: [54, 108] 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/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/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 1500 | 1 | 0 | 1 2000 | 2 | 2 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2000.93 K Uncertainty = 576.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2000.9270960319998 578.05381666098367 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 2 2 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 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: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -41321.411770 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -26534.616300 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = -31426.160600 New scale = 1.0275000000000007 ============================== Iteration 4 Current scale = 1.0275000000000007 Pressure = -28159.183100 New scale = 1.0225000000000009 ============================== Iteration 5 Current scale = 1.0225000000000009 Pressure = 6206.271096 Step reduced to 0.0025 New scale = 1.0250000000000008 Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0975000000000004 ============================== Iteration 1 Current scale = 1.0975000000000004 Pressure = -16893.884310 Step reduced to 0.005 New scale = 1.0925000000000005 ============================== Iteration 2 Current scale = 1.0925000000000005 Pressure = -18723.686654 New scale = 1.0875000000000006 ============================== Iteration 3 Current scale = 1.0875000000000006 Pressure = -3471.761540 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a04ca1f6-1f6e-4369-bf55-2ba62ee578ff/AlB2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 2 | 2 | 4 2200 | 0 | 1 | 1 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1959.59 K Uncertainty = 151.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1959.0368736648356 150.96623491185662 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 2 2 4 2200 0 1 1 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -76103.226000 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -45456.381400 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = -17745.803700 New scale = 1.0275000000000007 ============================== Iteration 4 Current scale = 1.0275000000000007 Pressure = -21915.487880 New scale = 1.0225000000000009 ============================== Iteration 5 Current scale = 1.0225000000000009 Pressure = 3347.986340 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0875000000000006 ============================== Iteration 1 Current scale = 1.0875000000000006 Pressure = -19994.263080 Step reduced to 0.005 New scale = 1.0825000000000007 ============================== Iteration 2 Current scale = 1.0825000000000007 Pressure = -13877.838146 New scale = 1.0775000000000008 ============================== Iteration 3 Current scale = 1.0775000000000008 Pressure = -15297.200180 New scale = 1.072500000000001 ============================== Iteration 4 Current scale = 1.072500000000001 Pressure = -2099.150080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.072500000000001 ============================== Iteration 1 Current scale = 1.072500000000001 Pressure = -8268.544510 Step reduced to 0.005 New scale = 1.067500000000001 ============================== Iteration 2 Current scale = 1.067500000000001 Pressure = -446.409110 Converged! Now running full trajectory...