======================================================================================================= 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: -11.407832180000000 -1.6449827100000001 2.8055663500000003 0.99200171999999931 -9.8698962600000009 -5.6113776600000005 3.9679130799999989 -6.5799308400000003 8.4171277300000007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.862 11.397 11.397 80.406 94.593 94.592 In UNIT-cell, number of atoms: 2 1 1 total: 4 Inverse Matrix is: -7.9424735126748039E-002 -3.0541820250631754E-003 2.4437456819281771E-002 -2.0263637502508050E-002 -7.0922731258778210E-002 -4.0527275005016114E-002 2.1600849824768616E-002 -5.4002737328154769E-002 7.5603893536040009E-002 In SUPER-cell, number of atoms: 60 30 30 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps ['Zr', 'C', 'N'] elements: ['Zr', 'C', 'N'] counts: [60, 30, 30] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -4975.165718 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 = 16211.914560 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -40331.489600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -13332.005000 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 16211.911740 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 1414.743876 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 29898.537400 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -26600.206400 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 1575.249820 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 60765.314200 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 5371.863580 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = -35600.899600 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = -4520.292380 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/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 = 6623.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6631.9088441763552 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: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 78068.667300 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 44029.410300 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = 7518.203640 New scale = 1.0525000000000004 ============================== Iteration 4 Current scale = 1.0525000000000004 Pressure = -18361.410980 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 5 Current scale = 1.0475000000000005 Pressure = -2137.731821 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/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 = 9712.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9772.3682836438693 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: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 36808.036500 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = 12086.496000 New scale = 1.0675000000000006 ============================== Iteration 3 Current scale = 1.0675000000000006 Pressure = -3884.297240 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/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 = 12781.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12758.526901985162 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: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = 13637.033350 New scale = 1.0775000000000006 ============================== Iteration 2 Current scale = 1.0775000000000006 Pressure = -6646.818927 Step reduced to 0.005 New scale = 1.0725000000000007 ============================== Iteration 3 Current scale = 1.0725000000000007 Pressure = 8578.825780 Step reduced to 0.0025 New scale = 1.0750000000000006 ============================== Iteration 4 Current scale = 1.0750000000000006 Pressure = -8142.461093 Step reduced to 0.00125 New scale = 1.0737500000000006 ============================== Iteration 5 Current scale = 1.0737500000000006 Pressure = 5355.231400 Step reduced to 0.000625 New scale = 1.0743750000000007 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/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 = 17744.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17743.733848169915 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: 1.0743750000000007 ============================== Iteration 1 Current scale = 1.0743750000000007 Pressure = -14954.015100 Step reduced to 0.005 New scale = 1.0693750000000009 ============================== Iteration 2 Current scale = 1.0693750000000009 Pressure = -9295.418810 New scale = 1.064375000000001 ============================== Iteration 3 Current scale = 1.064375000000001 Pressure = 4977.442260 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17741.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17723.656239555345 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 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = -14776.588552 Step reduced to 0.005 New scale = 1.0625000000000007 ============================== Iteration 2 Current scale = 1.0625000000000007 Pressure = -1405.467210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = -6681.491320 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 2 Current scale = 1.0575000000000008 Pressure = 9336.007840 Step reduced to 0.0025 New scale = 1.0600000000000007 ============================== Iteration 3 Current scale = 1.0600000000000007 Pressure = 1044.670021 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0600000000000007 ============================== Iteration 1 Current scale = 1.0600000000000007 Pressure = -2135.875420 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.064375000000001 ============================== Iteration 1 Current scale = 1.064375000000001 Pressure = 7407.940180 New scale = 1.074375000000001 ============================== Iteration 2 Current scale = 1.074375000000001 Pressure = -13971.968640 Step reduced to 0.005 New scale = 1.069375000000001 ============================== Iteration 3 Current scale = 1.069375000000001 Pressure = -2955.931950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.069375000000001 ============================== Iteration 1 Current scale = 1.069375000000001 Pressure = 1516.373166 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.069375000000001 ============================== Iteration 1 Current scale = 1.069375000000001 Pressure = 51.468660 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 6 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 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3655.82 K Uncertainty = 297.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3656.7590376448006 297.92062850780439 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 3 1 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 32203.170900 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = 3078.364460 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 1 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 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 3200 | 1 | 0 | 1 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3669.18 K Uncertainty = 183.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3669.0362738480731 183.98689474045273 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 3 1 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = -8642.565620 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = -470.718510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 172.334110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 8320.902560 New scale = 1.0625000000000007 ============================== Iteration 2 Current scale = 1.0625000000000007 Pressure = -30175.189540 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 3 Current scale = 1.0575000000000008 Pressure = -520.939324 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 6 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 3200 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3679.63 K Uncertainty = 113.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3679.3828254277801 113.84062035790856 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 3 1 4 4000 0 4 4 4400 0 1 1 current fit 1 3679.3828254277801 113.84062035790856 possibilities: current fit 0 3679.3828254277801 113.84062035790856 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 -9.830049 0.129658 1007.275687 13.064125 165.697680 -0.00000063 down 5.520e-10 P1 (1) 1500/1 -9.758554 0.192222 1493.319940 13.246257 -1385.339395 0.00000097 up 3.760e-08 P1 (1) 2000/1 -9.625920 0.256316 1991.242565 13.511109 7228.565934 -0.00000116 down 1.470e-07 P1 (1) 2800/1 -9.515915 0.361997 2812.250905 13.664289 25253.607650 -0.00003004 down 5.930e-07 P1 (1) 3200/1 -9.372055 0.411441 3196.366700 14.279144 -2247.653145 -0.00003636 down 3.400e-07 P1 (1) 3200/2 -9.386530 0.416975 3239.355270 14.289513 -11323.132942 -0.00003714 down 2.510e-07 P1 (1) 3200/3 -9.426990 0.415258 3226.014670 14.090831 1069.487579 -0.00003526 down 1.370e-07 P1 (1) 3200/4 -9.394806 0.419657 3260.188290 14.359775 -22339.626740 -0.00004717 down 4.910e-07 P1 (1) 3600/1 -9.202651 0.467983 3635.623795 15.051343 -27382.725980 -0.00003866 down 8.090e-07 P1 (1) 3600/2 -9.161386 0.465802 3618.677225 15.247452 -33455.272050 -0.00003711 down 1.040e-06 P1 (1) 3600/3 -9.148569 0.474576 3686.840485 15.258475 -30447.831245 -0.00002154 down 1.350e-06 P1 (1) 3600/4 -9.081086 0.463079 3597.526355 15.465517 -25952.113400 -0.00001913 down 5.870e-06 P1 (1) 4000/1 -8.916411 0.515557 4005.213170 16.004662 -14264.766205 -0.00000627 down 4.150e-06 P1 (1) 4000/2 -8.683576 0.508115 3947.399415 16.323990 26834.042450 0.00003749 up 5.210e-05 P1 (1) 4000/3 -8.883490 0.520470 4043.381230 16.007277 -2946.581140 -0.00000273 down 7.870e-06 P1 (1) 4000/4 -8.654045 0.505881 3930.041025 16.513437 16628.863855 0.00003289 up 5.220e-05 P1 (1) 4400/1 -8.508248 0.562047 4366.380255 17.384351 11805.068470 0.00001460 up 1.200e-04 P1 (1) 500/1 -9.896039 0.064459 500.764411 12.896612 1868.661766 -0.00000027 down 1.220e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 6 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 3200 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3679.45 K Uncertainty = 113.84 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/cost_table.out Collected 66 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 66 Total wall time = 23:59:42 Total seconds = 86382 Total GPU hours = 24.00 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3679.44829637415 STD_LMP = 113.84368146662261 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.33507821 PBE_energy_eV_per_atom = -9.41508888 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.84913275 PBE_energy_eV_per_atom = -8.96624250 DH_LMP_raw_PBE = 0.48594546 eV/atom DH_LMP_PBE = 0.31930466 eV/atom DH_PBE = 0.28220558 eV/atom Cp_solid_PBE = 2.02514867e-04 eV/atom/K Cp_liquid_PBE = 7.16232813e-04 eV/atom/K Cp_avg_PBE = 3.03772300e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.44884638 eV/atom MT_PBE = 3251.94387244 K