======================================================================================================= 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 7.1835474599999998 -7.1900451800000003 0.0000000000000000 7.1835474599999998 7.1900451800000003 10.067616920000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.164 10.164 10.068 90.000 90.000 90.052 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.9328372140723042E-002 6.9603493647691445E-002 6.9603493647691445E-002 -0.0000000000000000 -6.9540592233107490E-002 6.9540592233107490E-002 0.0000000000000000 In SUPER-cell, number of atoms: 16 total: 16 POSCAR_STRCT atoms = 16 Too few atoms: 16 < 50. Increasing radius from 11 to 12 Generating solid with radius = 12 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 14.380090360000001 7.5507126900000010 10.775321190000000 0.0000000000000000 -10.067616920000001 7.1835474599999998 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.380 13.158 12.368 89.512 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 0.0000000000000000 4.4145943173654681E-002 -6.6218914760482028E-002 -0.0000000000000000 6.1869772131281281E-002 4.6402329098460961E-002 6.9540592233107490E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 36 total: 36 POSCAR_STRCT atoms = 36 Too few atoms: 36 < 50. Increasing radius from 12 to 13 Generating solid with radius = 13 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 14.380090360000001 7.5507126900000010 10.775321190000000 0.0000000000000000 -10.067616920000001 7.1835474599999998 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.380 13.158 12.368 89.512 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 0.0000000000000000 4.4145943173654681E-002 -6.6218914760482028E-002 -0.0000000000000000 6.1869772131281281E-002 4.6402329098460961E-002 6.9540592233107490E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 36 total: 36 POSCAR_STRCT atoms = 36 Too few atoms: 36 < 50. Increasing radius from 13 to 14 Generating solid with radius = 14 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -14.380090360000001 0.0000000000000000 14.367094920000000 0.0000000000000000 15.101425380000002 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.380 14.367 15.101 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 6.6218914760482014E-002 0.0000000000000000 6.9603493647691445E-002 -0.0000000000000000 -6.9540592233107490E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 48 total: 48 POSCAR_STRCT atoms = 48 Too few atoms: 48 < 50. Increasing radius from 14 to 15 Generating solid with radius = 15 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -14.380090360000001 0.0000000000000000 14.367094920000000 0.0000000000000000 15.101425380000002 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.380 14.367 15.101 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 6.6218914760482014E-002 0.0000000000000000 6.9603493647691445E-002 -0.0000000000000000 -6.9540592233107490E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 48 total: 48 POSCAR_STRCT atoms = 48 Too few atoms: 48 < 50. Increasing radius from 15 to 16 Generating solid with radius = 16 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 14.367094920000000 7.1900451800000003 0.0000000000000000 -7.1835474599999998 14.380090360000001 15.101425380000002 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 16.066 16.075 15.101 90.000 90.000 89.959 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: -0.0000000000000000 0.0000000000000000 6.6218914760482014E-002 5.5682794918153151E-002 -2.7841397459076576E-002 0.0000000000000000 2.7816236893242998E-002 5.5632473786485996E-002 -0.0000000000000000 In SUPER-cell, number of atoms: 60 total: 60 POSCAR_STRCT atoms = 60 Accepted radius = 16 with 60 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps ['Ba'] elements: ['Ba'] counts: [60] solid atom IDs: 1:60 liquid atom IDs: 61:120 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 = 3668.642980 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 = 7528.741590 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 6118.387850 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 4619.237410 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 6936.689360 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 5830.648840 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 4728.158346 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 6913.525159 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 6236.804806 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 5076.874501 New scale = 1.07 ============================== Iteration 4 Current scale = 1.07 Pressure = 4720.148276 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 0 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 0.00 K Uncertainty = 2284.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2283.3009796644596 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 250.0 K 250, 250, 1 Adaptive temp step = 100 250 Start running job (temp, id) 250 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 428.797590 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 252.43 K Uncertainty = 2088.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 252.43026114099999 2084.4576641232511 250 1 0 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 375.00000000000000 K 375, 375, 1 Adaptive temp step = 100 375 Start running job (temp, id) 375 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3241.388590 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 377.56 K Uncertainty = 1736.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 377.55775199999999 1739.5872922845906 250 1 0 1 375 1 0 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 375, 375, 4 Adaptive temp step = 100 375 Start running job (temp, id) 375 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3375.251660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3626.477500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4049.145260 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4308.147040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4255.148630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4589.533700 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 3 | 1 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 395.18 K Uncertainty = 56.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 395.11465461401178 55.888634286689779 250 1 0 1 375 3 1 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K 250, 250, 4 Adaptive temp step = 100 250 Start running job (temp, id) 250 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 248.733429 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 242.861576 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 91.306683 Converged! Now running full trajectory... Completed! ============================== 375, 375, 4 Adaptive temp step = 100 375 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 3 | 1 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 399.83 K Uncertainty = 38.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 399.70499274681464 38.690180465815935 250 4 0 4 375 3 1 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 399.70499274681464 38.690180465815935 possibilities: current fit 0 399.70499274681464 38.690180465815935 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 437.50000000000000 K next job: 8 MD duplicate(s) at 375.00000000000000 K 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 437, 437, 4 Adaptive temp step = 100 437 Start running job (temp, id) 437 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3779.750870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3959.477510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3626.600690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3604.415240 Converged! Now running full trajectory... Completed! ============================== 375, 375, 8 Adaptive temp step = 100 375 Start running job (temp, id) 375 1400 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3789.575510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1500 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3011.970900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1600 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3361.956850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1700 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3507.910300 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 5 | 3 | 8 437 | 1 | 3 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 389.67 K Uncertainty = 30.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 389.69331151656775 30.003385252040733 250 4 0 4 375 5 3 8 437 1 3 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 389.69331151656775 30.003385252040733 possibilities: current fit 1 389.54322733498151 30.156025980838894 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 -1.686157 0.126339 985.617275 81.939763 1758.740806 0.00000269 up 6.920e-05 P1 (1) 1500/1 -1.612955 0.188348 1469.368020 87.609449 4102.299425 0.00000271 up 1.350e-04 P1 (1) 2000/1 -1.566146 0.255927 1996.575440 94.529960 5254.819560 0.00000103 up 1.970e-04 P1 (1) 250/1 -1.837091 0.032032 249.893866 65.287574 133.583723 -0.00000147 down 4.560e-07 P1 (1) 250/2 -1.837164 0.032295 251.941692 64.605498 266.075451 -0.00000034 down 1.510e-07 P1 (1) 250/3 -1.836619 0.031914 248.969702 64.856637 20.096197 -0.00000032 down 5.890e-07 P1 (1) 250/4 -1.835177 0.031885 248.745171 64.938140 -132.499129 -0.00000029 down 4.990e-07 P1 (1) 375/1 -1.806146 0.047936 373.963076 66.001628 80.913297 -0.00000007 down 7.980e-07 P1 (1) 375/2 -1.801787 0.048550 378.756102 70.551663 -329.223943 -0.00000058 down 5.410e-06 P1 (1) 375/3 -1.794865 0.048468 378.112659 72.258933 -1327.491464 0.00000046 up 1.050e-06 P1 (1) 375/4 -1.797988 0.048266 376.542611 71.228966 -316.168837 -0.00000012 down 2.380e-06 P1 (1) 375/5 -1.799253 0.048420 377.738757 70.431107 -54.638208 -0.00000038 down 1.680e-07 P1 (1) 375/6 -1.800302 0.048399 377.578758 68.941454 -648.626331 0.00000022 up 3.480e-06 P1 (1) 375/7 -1.789937 0.048009 374.533628 70.637915 -468.059291 0.00000116 up 2.360e-06 P1 (1) 375/8 -1.794059 0.047876 373.494646 69.929612 -505.522732 0.00000097 up 4.870e-06 P1 (1) 437/1 -1.789744 0.056205 438.474222 70.507021 -1273.915376 0.00000069 up 1.220e-06 P1 (1) 437/2 -1.780026 0.055549 433.356530 72.460704 -597.080864 0.00000102 up 3.400e-06 P1 (1) 437/3 -1.781492 0.055358 431.865025 73.073591 -563.106998 0.00000150 up 4.700e-06 P1 (1) 437/4 -1.779471 0.055956 436.531540 73.406316 -1074.103059 0.00000200 up 4.580e-06 P1 (1) 500/1 -1.768665 0.063854 498.147666 72.376903 -653.960454 0.00000188 up 9.160e-06 P1 (1) 500/2 -1.763609 0.063330 494.057072 74.335895 -550.952746 0.00000289 up 5.430e-06 P1 (1) 500/3 -1.768043 0.063533 495.646260 73.392497 -166.788281 0.00000193 up 5.080e-06 P1 (1) 500/4 -1.761491 0.063537 495.675366 75.498064 -282.990182 0.00000264 up 7.150e-06 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 5 | 3 | 8 437 | 1 | 3 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 389.75 K Uncertainty = 30.18 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/cost_table.out Collected 53 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 53 Total wall time = 2:06:49 Total seconds = 7609 Total GPU hours = 2.11 ==================================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 389.75362537860184 STD_LMP = 30.176692568038284 SOLID (PBE present only): lammps_poteng_eV_per_atom = -1.79994718 PBE_energy_eV_per_atom = -1.74544105 N_solid_PBE = 5 SEM_lammps_solid_PBE = 2.37063228e-03 eV/atom SEM_PBE_solid = 1.07994907e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -1.80124239 PBE_energy_eV_per_atom = -1.75341796 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 4.12647019e-03 eV/atom SEM_PBE_liquid = 1.16103095e-02 eV/atom DH_LMP_raw_PBE = -0.00129521 eV/atom DH_LMP_PBE = -0.00129521 eV/atom DH_PBE = -0.00797691 eV/atom STD_DH_LMP_PBE = 4.75895510e-03 eV/atom STD_DH_PBE = 1.58564904e-02 eV/atom COV_DH_PBE_LMP = 4.10421239e-05 (eV/atom)^2 DH_raw_PBE = -0.00797691 eV/atom MT_PBE = 2400.41355537 K STD_PBE = 7403.57316287 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 389.75362537860184 STD_LMP = 30.176692568038284 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -1.79994718 R2SCAN_energy_eV_per_atom = -26.23789035 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 2.37063228e-03 eV/atom SEM_R2SCAN_solid = 1.10669332e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -1.80124239 R2SCAN_energy_eV_per_atom = -26.24681151 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 4.12647019e-03 eV/atom SEM_R2SCAN_liquid = 1.26214664e-02 eV/atom DH_LMP_raw_R2SCAN = -0.00129521 eV/atom DH_LMP_R2SCAN = -0.00129521 eV/atom DH_R2SCAN = -0.00892115 eV/atom STD_DH_LMP_R2SCAN = 4.75895510e-03 eV/atom STD_DH_R2SCAN = 1.67862570e-02 eV/atom COV_DH_R2SCAN_LMP = 3.75885844e-05 (eV/atom)^2 DH_raw_R2SCAN = -0.00892115 eV/atom MT_R2SCAN = 2684.55650835 K STD_R2SCAN = 8715.79853299 K === DFT corrections end ===