======================================================================================================= 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: 4.4192172232000004 -4.7470016280000005 -10.149509788100000 -8.2071143506999995 -8.8158564286000001 0.0000000000000000 -5.0505311426999988 4.0688548005999996 -10.149509788100000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.045 12.045 12.045 87.796 64.971 87.796 In UNIT-cell, number of atoms: 12 18 30 total: 60 Inverse Matrix is: 5.6571124414567041E-002 -5.6571124414567041E-002 -5.6571124414567041E-002 -5.2664842126037094E-002 -6.0767132191948112E-002 5.2664842126037094E-002 -4.9263445405701191E-002 3.7895020447706053E-003 -4.9263480611205605E-002 In SUPER-cell, number of atoms: 24 36 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps ['C', 'N', 'Zr'] elements: ['C', 'N', 'Zr'] counts: [24, 36, 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 = -11014.644300 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 17028.238150 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 2974.821606 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 = 25486.767900 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -33127.232400 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -3966.015488 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 19957.706950 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -34027.191500 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -8477.457331 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 19957.613510 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = 5755.142710 New scale = 1.0075 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 15164.259220 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -36219.437600 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = -6989.740805 New scale = 1.0075000000000003 ============================== Iteration 4 Current scale = 1.0075000000000003 Pressure = 15566.722100 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 5 Current scale = 1.0100000000000002 Pressure = 2280.802540 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/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 = 6623.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.2456445155021 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: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 48397.432290 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 7002.829362 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -43382.659900 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = -19995.803570 New scale = 1.0200000000000005 ============================== Iteration 5 Current scale = 1.0200000000000005 Pressure = -3519.004314 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/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 = 9750.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9743.3708917062122 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: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 38136.020900 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = -8029.948879 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 3 Current scale = 1.0250000000000006 Pressure = 11142.237690 Step reduced to 0.0025 New scale = 1.0275000000000005 ============================== Iteration 4 Current scale = 1.0275000000000005 Pressure = 10631.347310 New scale = 1.0300000000000005 ============================== Iteration 5 Current scale = 1.0300000000000005 Pressure = 5294.789040 New scale = 1.0325000000000004 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/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 = 12792.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12750.581064901891 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 34135.927400 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 3291.839783 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17692.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17737.181288905249 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 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -13998.983150 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -4202.171540 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/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 4000 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16674.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16733.148649521689 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -6761.730520 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = 17108.199640 Step reduced to 0.0025 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -2695.148930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 5384.150610 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -13233.913490 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = 1265.753220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 8619.934470 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = -18531.583182 Step reduced to 0.005 New scale = 1.0450000000000008 ============================== Iteration 3 Current scale = 1.0450000000000008 Pressure = -13472.734400 New scale = 1.040000000000001 ============================== Iteration 4 Current scale = 1.040000000000001 Pressure = -8078.155673 New scale = 1.035000000000001 ============================== Iteration 5 Current scale = 1.035000000000001 Pressure = 12228.580400 Step reduced to 0.0025 New scale = 1.037500000000001 Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 11180.392000 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = -15354.848777 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = -13475.055940 New scale = 1.0425000000000006 ============================== Iteration 4 Current scale = 1.0425000000000006 Pressure = 29237.691900 Step reduced to 0.0025 New scale = 1.0450000000000006 ============================== Iteration 5 Current scale = 1.0450000000000006 Pressure = -2627.922470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -3809.689011 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 11002.654574 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -16173.728881 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = -8374.802210 New scale = 1.0450000000000008 ============================== Iteration 4 Current scale = 1.0450000000000008 Pressure = 4760.135910 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 13 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 4000 | 4 | 0 | 4 4400 | 3 | 1 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4418.19 K Uncertainty = 10986.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4418.1949497268688 10963.606044644708 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 3 1 4 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 1 MD duplicate(s) at 5000.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 1 Adaptive temp step = 100 5000 Start running job (temp, id) 5000 1000 ... Using closest available scale or default: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = 42243.314400 New scale = 1.0550000000000008 ============================== Iteration 2 Current scale = 1.0550000000000008 Pressure = 15942.980000 New scale = 1.0650000000000008 ============================== Iteration 3 Current scale = 1.0650000000000008 Pressure = 4210.853350 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 13 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 4000 | 4 | 0 | 4 4400 | 3 | 1 | 4 5000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4420.49 K Uncertainty = 14142.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4420.4903335631188 14148.517310463130 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 3 1 4 5000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 5000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 5000.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 4 Adaptive temp step = 100 5000 Start running job (temp, id) 5000 1100 ... Using scale from current temperature folder: 1.0650000000000008 ============================== Iteration 1 Current scale = 1.0650000000000008 Pressure = -9936.879068 Step reduced to 0.005 New scale = 1.060000000000001 ============================== Iteration 2 Current scale = 1.060000000000001 Pressure = 12703.730850 Step reduced to 0.0025 New scale = 1.0625000000000009 ============================== Iteration 3 Current scale = 1.0625000000000009 Pressure = -10343.926410 Step reduced to 0.00125 New scale = 1.061250000000001 ============================== Iteration 4 Current scale = 1.061250000000001 Pressure = -5367.725476 New scale = 1.060000000000001 ============================== Iteration 5 Current scale = 1.060000000000001 Pressure = -5607.496060 New scale = 1.058750000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 5000 1200 ... Using scale from current temperature folder: 1.058750000000001 ============================== Iteration 1 Current scale = 1.058750000000001 Pressure = -5785.337360 Step reduced to 0.005 New scale = 1.053750000000001 ============================== Iteration 2 Current scale = 1.053750000000001 Pressure = 5708.717270 Step reduced to 0.0025 New scale = 1.056250000000001 ============================== Iteration 3 Current scale = 1.056250000000001 Pressure = 25312.324690 New scale = 1.058750000000001 ============================== Iteration 4 Current scale = 1.058750000000001 Pressure = 12430.434490 New scale = 1.061250000000001 ============================== Iteration 5 Current scale = 1.061250000000001 Pressure = 18700.825700 New scale = 1.0637500000000009 Now running full trajectory... Completed! ============================== Start running job (temp, id) 5000 1300 ... Using scale from current temperature folder: 1.0637500000000009 ============================== Iteration 1 Current scale = 1.0637500000000009 Pressure = 24533.772600 New scale = 1.0737500000000009 ============================== Iteration 2 Current scale = 1.0737500000000009 Pressure = -11493.217940 Step reduced to 0.005 New scale = 1.068750000000001 ============================== Iteration 3 Current scale = 1.068750000000001 Pressure = -6349.966030 New scale = 1.063750000000001 ============================== Iteration 4 Current scale = 1.063750000000001 Pressure = 2993.423190 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 4 Adaptive temp step = 100 5000 Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 13 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 4000 | 4 | 0 | 4 4400 | 3 | 1 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4540.97 K Uncertainty = 196.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4542.2702226408901 195.98813532078236 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 3 1 4 5000 0 4 4 current fit 1 4542.2702226408901 195.98813532078236 possibilities: current fit 0 4542.2702226408901 195.98813532078236 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 -9.867296 0.127150 987.792667 12.978415 -340.454641 0.00000011 up 8.360e-10 1500/1 -9.797502 0.191530 1487.936550 13.169458 -3051.058684 0.00000118 up 8.170e-09 2000/1 -9.727112 0.257939 2003.853355 13.331983 -1035.215149 0.00000114 up 1.270e-08 2800/1 -9.597590 0.355023 2758.070380 13.644569 3416.839245 0.00000063 up 8.730e-07 3600/1 -9.436290 0.460260 3575.626700 14.082642 6736.350599 -0.00000239 down 3.630e-08 4000/1 -9.282386 0.520159 4040.962470 14.653413 -9202.998946 -0.00000120 down 2.220e-06 4000/2 -9.276206 0.512177 3978.955635 14.626605 -5256.144305 0.00000575 up 4.870e-07 4000/3 -9.303514 0.514538 3997.293495 14.499208 -1226.104972 0.00000072 up 8.180e-07 4000/4 -9.305057 0.517866 4023.150410 14.574345 -9497.092470 0.00000004 up 5.100e-07 4400/1 -9.071779 0.555879 4318.458930 15.227272 1136.478638 0.00001566 up 3.180e-06 4400/2 -9.130903 0.568943 4419.954840 15.034474 3169.784362 0.00001074 up 2.370e-06 4400/3 -9.181848 0.565550 4393.588400 14.898903 -2882.682798 0.00000367 up 2.410e-06 4400/4 -9.087308 0.565090 4390.021410 15.227045 -3411.694949 0.00001079 up 1.740e-06 500/1 -9.935676 0.064257 499.193576 12.805585 345.907175 -0.00000009 down 3.110e-09 5000/1 -8.451782 0.632831 4916.274440 17.618910 22005.722775 0.00002008 up 1.400e-04 5000/2 -8.479719 0.641437 4983.132450 17.374640 27620.314705 0.00001875 up 1.530e-04 5000/3 -8.459334 0.637906 4955.705170 17.477316 29182.008520 0.00002161 up 2.700e-04 5000/4 -8.447659 0.636776 4946.922860 17.589878 24774.649410 0.00002057 up 2.460e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 13 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 4000 | 4 | 0 | 4 4400 | 3 | 1 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4542.32 K Uncertainty = 196.22 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/d5c82350-84b2-48d2-9d4a-57309efee352/C12N18Zr30/Dir_lammps/cost_table.out Collected 86 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 86 Total wall time = 18:22:16 Total seconds = 66136 Total GPU hours = 18.37 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 4542.317804066669 STD_LMP = 196.22224010105174 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.21092929 PBE_energy_eV_per_atom = -9.32844992 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.56379675 PBE_energy_eV_per_atom = -8.76078320 DH_LMP_raw_PBE = 0.64713254 eV/atom DH_LMP_PBE = 0.43627772 eV/atom DH_PBE = 0.35681190 eV/atom Cp_solid_PBE = 1.98384910e-04 eV/atom/K Cp_liquid_PBE = 9.45200347e-04 eV/atom/K Cp_avg_PBE = 2.97577365e-04 eV/atom/K DeltaT_PBE = 708.57 K DH_raw_PBE = 0.56766672 eV/atom MT_PBE = 3714.95717885 K