======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 16 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps ['C', 'N', 'Zr'] elements: ['C', 'N', 'Zr'] counts: [16, 16, 32] solid atom IDs: 1:64 liquid atom IDs: 65:128 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 = -9553.247620 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 19411.383200 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 4963.327220 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 = 27459.422300 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -30466.346700 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -2887.494153 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 = 20600.232800 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -33775.282400 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -7978.781100 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 20599.505300 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = 6021.288580 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 = 71927.110300 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 30605.371650 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = 5528.233889 New scale = 1.0375 ============================== Iteration 4 Current scale = 1.0375 Pressure = -35901.938645 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 5 Current scale = 1.0325000000000002 Pressure = -31406.355580 New scale = 1.0275000000000003 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/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 = 6621.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6618.6025357163298 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 = 62973.079500 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = 22745.965270 New scale = 1.0475000000000003 ============================== Iteration 3 Current scale = 1.0475000000000003 Pressure = 4239.129100 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/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 = 9719.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9740.2609634561959 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: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 30284.548300 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = 19965.414490 New scale = 1.0675000000000003 ============================== Iteration 3 Current scale = 1.0675000000000003 Pressure = -8283.543891 Step reduced to 0.005 New scale = 1.0625000000000004 ============================== Iteration 4 Current scale = 1.0625000000000004 Pressure = 6356.673300 Step reduced to 0.0025 New scale = 1.0650000000000004 ============================== Iteration 5 Current scale = 1.0650000000000004 Pressure = -6583.601185 Step reduced to 0.00125 New scale = 1.0637500000000004 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/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 = 12754.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12763.776010275653 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: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = 14785.596960 New scale = 1.0737500000000004 ============================== Iteration 2 Current scale = 1.0737500000000004 Pressure = 1831.214510 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/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 = 17725.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17754.995385101622 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: 1.0737500000000004 ============================== Iteration 1 Current scale = 1.0737500000000004 Pressure = -24049.562890 Step reduced to 0.005 New scale = 1.0687500000000005 ============================== Iteration 2 Current scale = 1.0687500000000005 Pressure = -6527.542410 New scale = 1.0637500000000006 ============================== Iteration 3 Current scale = 1.0637500000000006 Pressure = 17288.017140 Step reduced to 0.0025 New scale = 1.0662500000000006 ============================== Iteration 4 Current scale = 1.0662500000000006 Pressure = 5917.042180 New scale = 1.0687500000000005 ============================== Iteration 5 Current scale = 1.0687500000000005 Pressure = -2130.215430 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/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 = 16671.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16678.116283210416 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: 1.0687500000000005 ============================== Iteration 1 Current scale = 1.0687500000000005 Pressure = -1433.086380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0687500000000005 ============================== Iteration 1 Current scale = 1.0687500000000005 Pressure = -177.039730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0687500000000005 ============================== Iteration 1 Current scale = 1.0687500000000005 Pressure = 6422.308200 New scale = 1.0787500000000005 ============================== Iteration 2 Current scale = 1.0787500000000005 Pressure = -4815.923782 Converged! 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: 1.0737500000000004 ============================== Iteration 1 Current scale = 1.0737500000000004 Pressure = 18337.242100 New scale = 1.0837500000000004 ============================== Iteration 2 Current scale = 1.0837500000000004 Pressure = -9087.813780 Step reduced to 0.005 New scale = 1.0787500000000005 ============================== Iteration 3 Current scale = 1.0787500000000005 Pressure = -1365.240240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0787500000000005 ============================== Iteration 1 Current scale = 1.0787500000000005 Pressure = 1817.191830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0787500000000005 ============================== Iteration 1 Current scale = 1.0787500000000005 Pressure = 5838.829390 New scale = 1.0887500000000006 ============================== Iteration 2 Current scale = 1.0887500000000006 Pressure = -25605.354720 Step reduced to 0.005 New scale = 1.0837500000000007 ============================== Iteration 3 Current scale = 1.0837500000000007 Pressure = -17761.690093 New scale = 1.0787500000000008 ============================== Iteration 4 Current scale = 1.0787500000000008 Pressure = 10558.534720 Step reduced to 0.0025 New scale = 1.0812500000000007 ============================== Iteration 5 Current scale = 1.0812500000000007 Pressure = -5316.335906 Step reduced to 0.00125 New scale = 1.0800000000000007 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 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 | 3 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3731.64 K Uncertainty = 386.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3730.5801910280193 389.21623655500053 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 3 4 4400 0 4 4 === 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 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 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: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = 15934.172020 New scale = 1.0737500000000004 ============================== Iteration 2 Current scale = 1.0737500000000004 Pressure = -16162.937101 Step reduced to 0.005 New scale = 1.0687500000000005 ============================== Iteration 3 Current scale = 1.0687500000000005 Pressure = -5993.781700 New scale = 1.0637500000000006 ============================== Iteration 4 Current scale = 1.0637500000000006 Pressure = -3931.349290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0637500000000006 ============================== Iteration 1 Current scale = 1.0637500000000006 Pressure = -9978.540270 Step reduced to 0.005 New scale = 1.0587500000000007 ============================== Iteration 2 Current scale = 1.0587500000000007 Pressure = 14236.347040 Step reduced to 0.0025 New scale = 1.0612500000000007 ============================== Iteration 3 Current scale = 1.0612500000000007 Pressure = -12173.806495 Step reduced to 0.00125 New scale = 1.0600000000000007 ============================== Iteration 4 Current scale = 1.0600000000000007 Pressure = 10068.333187 Step reduced to 0.000625 New scale = 1.0606250000000008 ============================== Iteration 5 Current scale = 1.0606250000000008 Pressure = -3343.954220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0606250000000008 ============================== Iteration 1 Current scale = 1.0606250000000008 Pressure = 10586.139630 New scale = 1.0706250000000008 ============================== Iteration 2 Current scale = 1.0706250000000008 Pressure = -12241.102040 Step reduced to 0.005 New scale = 1.065625000000001 ============================== Iteration 3 Current scale = 1.065625000000001 Pressure = -17049.904060 New scale = 1.060625000000001 ============================== Iteration 4 Current scale = 1.060625000000001 Pressure = 20601.816940 Step reduced to 0.0025 New scale = 1.063125000000001 ============================== Iteration 5 Current scale = 1.063125000000001 Pressure = -3336.324470 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 4 | 0 | 4 4000 | 1 | 3 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3917.30 K Uncertainty = 116.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3917.2370273591928 117.22153745527335 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 1 3 4 4400 0 4 4 current fit 1 3917.2370273591928 117.22153745527335 possibilities: current fit 0 3917.2370273591928 117.22153745527335 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 -9.829629 0.128509 1002.019511 13.053763 879.719620 -0.00000025 down 2.350e-09 1500/1 -9.761633 0.194783 1518.773640 13.238188 -4270.153390 0.00000004 up 1.280e-08 2000/1 -9.662151 0.260818 2033.661005 13.302358 27220.209625 -0.00001063 down 5.950e-09 2800/1 -9.542145 0.359380 2802.172920 13.491525 44135.994650 -0.00003028 down 1.570e-07 3600/1 -9.239324 0.462106 3603.158485 14.867846 -23672.462570 -0.00004024 down 2.970e-08 3600/2 -9.274687 0.470222 3666.440325 14.802412 -32934.989860 -0.00004711 down 5.590e-07 3600/3 -9.195800 0.459609 3583.686330 15.185888 -46328.763800 -0.00003869 down 2.820e-07 3600/4 -9.271154 0.469898 3663.915125 14.649223 -9639.927090 -0.00003249 down 1.190e-07 4000/1 -8.957567 0.514732 4013.497885 16.006412 -32328.448250 -0.00002728 down 6.170e-07 4000/2 -8.597318 0.512096 3992.942315 17.090474 9505.120140 0.00001441 up 7.050e-05 4000/3 -8.610842 0.511975 3992.000660 16.807044 16198.520870 0.00001774 up 7.820e-05 4000/4 -8.656933 0.515919 4022.749920 16.126447 41052.309250 0.00004260 up 9.100e-05 4400/1 -8.486948 0.548633 4277.826410 17.428680 11875.981032 0.00001042 up 1.200e-04 4400/2 -8.484262 0.554619 4324.502175 17.503491 8690.938990 0.00001557 up 1.260e-04 4400/3 -8.477375 0.546717 4262.889865 17.491007 11018.326163 0.00001347 up 1.600e-04 4400/4 -8.526119 0.560770 4372.461990 17.393499 18480.003355 0.00000630 up 1.530e-04 500/1 -9.895445 0.064125 499.997163 12.896768 -722.446810 0.00000010 up 2.700e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 4 | 0 | 4 4000 | 1 | 3 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3917.25 K Uncertainty = 116.40 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/cost_table.out Collected 75 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 75 Total wall time = 8:39:34 Total seconds = 31174 Total GPU hours = 8.66 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3917.247599273864 STD_LMP = 116.39691366868155 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.22157875 PBE_energy_eV_per_atom = -9.31512780 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.60848177 PBE_energy_eV_per_atom = -8.73828120 DH_LMP_raw_PBE = 0.61309698 eV/atom DH_LMP_PBE = 0.52892193 eV/atom DH_PBE = 0.49267154 eV/atom Cp_solid_PBE = 2.39089840e-04 eV/atom/K Cp_liquid_PBE = 2.87004232e-04 eV/atom/K Cp_avg_PBE = 2.63047036e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.57684660 eV/atom MT_PBE = 3648.77370534 K