======================================================================================================= 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: -1.9287020748000001 -3.3406125207000001 13.637996536599999 11.572223663400001 0.0000000000000000 0.0000000000000000 -1.3345000000000001E-006 10.021838188200000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.173 11.572 10.022 90.000 103.633 97.821 In UNIT-cell, number of atoms: 15 15 30 total: 60 Inverse Matrix is: 0.0000000000000000 8.6413815450417333E-002 -0.0000000000000000 -0.0000000000000000 1.1506794916561525E-008 9.9782093985255990E-002 7.3324553010137627E-002 1.2220749810506838E-002 2.4441516143097034E-002 In SUPER-cell, number of atoms: 30 30 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps ['N', 'C', 'Zr'] elements: ['N', 'C', 'Zr'] counts: [30, 30, 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 = -14323.478400 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 14931.258350 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -97.566522 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 = 24469.697380 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -35238.202000 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -6475.482080 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 24469.697380 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 8986.400550 New scale = 1.0025 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 = 22622.901360 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -32651.952800 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -6317.051804 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 22622.901360 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = 7767.816390 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 = 19452.462200 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -32063.055100 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = -7557.161746 New scale = 1.0075000000000003 ============================== Iteration 4 Current scale = 1.0075000000000003 Pressure = 19452.462200 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 5 Current scale = 1.0100000000000002 Pressure = 4928.559420 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/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 = 6643.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6634.2332805793030 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 = 49767.105020 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 27.825968 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/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 = 9742.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9738.7690957322757 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 71970.511300 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 16128.023400 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -4034.450820 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/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 = 12746.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12739.288863475664 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: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 68808.419800 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 38916.347300 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = 9069.559280 New scale = 1.0700000000000003 ============================== Iteration 4 Current scale = 1.0700000000000003 Pressure = 7567.511490 New scale = 1.0800000000000003 ============================== Iteration 5 Current scale = 1.0800000000000003 Pressure = -6379.929550 Step reduced to 0.005 New scale = 1.0750000000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/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 = 17723.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17737.557758330782 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: 1.0750000000000004 ============================== Iteration 1 Current scale = 1.0750000000000004 Pressure = -43363.263390 Step reduced to 0.005 New scale = 1.0700000000000005 ============================== Iteration 2 Current scale = 1.0700000000000005 Pressure = -48724.216700 New scale = 1.0650000000000006 ============================== Iteration 3 Current scale = 1.0650000000000006 Pressure = -31904.274030 New scale = 1.0600000000000007 ============================== Iteration 4 Current scale = 1.0600000000000007 Pressure = -32563.913460 New scale = 1.0550000000000008 ============================== Iteration 5 Current scale = 1.0550000000000008 Pressure = -18288.877890 New scale = 1.050000000000001 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/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 = 16747.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16690.220393986874 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: 1.050000000000001 ============================== Iteration 1 Current scale = 1.050000000000001 Pressure = 3123.750770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.050000000000001 ============================== Iteration 1 Current scale = 1.050000000000001 Pressure = 1079.229910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.050000000000001 ============================== Iteration 1 Current scale = 1.050000000000001 Pressure = 4330.915382 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: 1.0750000000000004 ============================== Iteration 1 Current scale = 1.0750000000000004 Pressure = 2476.486970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0750000000000004 ============================== Iteration 1 Current scale = 1.0750000000000004 Pressure = 8103.955271 New scale = 1.0850000000000004 ============================== Iteration 2 Current scale = 1.0850000000000004 Pressure = -15980.207870 Step reduced to 0.005 New scale = 1.0800000000000005 ============================== Iteration 3 Current scale = 1.0800000000000005 Pressure = -15204.664140 New scale = 1.0750000000000006 ============================== Iteration 4 Current scale = 1.0750000000000006 Pressure = -5856.188850 New scale = 1.0700000000000007 ============================== Iteration 5 Current scale = 1.0700000000000007 Pressure = 3550.484080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0700000000000007 ============================== Iteration 1 Current scale = 1.0700000000000007 Pressure = 19881.583500 New scale = 1.0800000000000007 ============================== Iteration 2 Current scale = 1.0800000000000007 Pressure = -860.062812 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 3 | 1 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4007.16 K Uncertainty = 1153.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4007.1561966164236 1156.6247196388504 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 3 1 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: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -11939.378300 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -24.604780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 24425.074500 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -9870.975698 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -9420.004063 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 Pressure = 5529.278900 Step reduced to 0.0025 New scale = 1.0375000000000005 ============================== Iteration 5 Current scale = 1.0375000000000005 Pressure = -1680.354313 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 13604.739000 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -22134.244240 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = -13688.962022 New scale = 1.0375000000000008 ============================== Iteration 4 Current scale = 1.0375000000000008 Pressure = 2409.716864 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 /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 4 | 0 | 4 4000 | 3 | 1 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4096.33 K Uncertainty = 155.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4095.5853975441446 155.01654522147160 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 3 1 4 4400 0 4 4 current fit 1 4095.5853975441446 155.01654522147160 possibilities: current fit 0 4095.5853975441446 155.01654522147160 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 -9.834805 0.130217 1011.619858 12.998811 -1627.527695 -0.00000048 down 1.580e-09 P1 (1) 1500/1 -9.764271 0.194321 1509.622370 13.190306 -119.234614 -0.00000507 down 1.480e-08 P1 (1) 2000/1 -9.691131 0.259563 2016.472530 13.391669 -1076.516137 0.00000025 up 3.810e-07 P1 (1) 2800/1 -9.527809 0.361492 2808.324900 13.882997 -7377.791318 0.00000116 up 6.880e-08 P1 (1) 3600/1 -9.361044 0.458330 3560.632125 14.363156 -4697.189730 -0.00000900 down 3.700e-09 P1 (1) 3600/2 -9.341850 0.465443 3615.886380 14.492574 -13776.650694 -0.00000612 down 2.000e-08 P1 (1) 3600/3 -9.291265 0.466179 3621.609910 14.640251 -9634.884320 -0.00000044 down 2.500e-07 P1 (1) 3600/4 -9.291537 0.465819 3618.808855 14.681912 -19966.684635 -0.00000269 down 7.880e-07 P1 (1) 4000/1 -9.091100 0.504585 3919.974840 15.052915 14390.887825 0.00001465 up 4.950e-07 P1 (1) 4000/2 -9.117980 0.515502 4004.784620 15.232703 -11313.741830 -0.00000151 down 1.570e-06 P1 (1) 4000/3 -8.974233 0.502805 3906.144370 15.637871 5506.831805 0.00001069 up 5.380e-06 P1 (1) 4000/4 -9.105824 0.514636 3998.058190 15.313775 -14973.384640 0.00000081 up 2.090e-06 P1 (1) 4400/1 -8.540338 0.565820 4395.689455 17.406658 12196.374113 0.00001758 up 1.550e-04 P1 (1) 4400/2 -8.546746 0.571118 4436.846710 17.422604 13138.103052 0.00001319 up 1.500e-04 P1 (1) 4400/3 -8.543699 0.569195 4421.906665 17.558346 10181.649393 0.00001300 up 1.510e-04 P1 (1) 4400/4 -8.532072 0.564317 4384.014385 17.522989 6295.523910 0.00001193 up 1.620e-04 P1 (1) 500/1 -9.899864 0.065161 506.216178 12.813702 322.650655 -0.00000021 down 2.370e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 4 | 0 | 4 4000 | 3 | 1 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4095.82 K Uncertainty = 155.49 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/cost_table.out Collected 72 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 72 Total wall time = 18:25:51 Total seconds = 66351 Total GPU hours = 18.43 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 4095.8228558320952 STD_LMP = 155.49422530550757 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.21147887 PBE_energy_eV_per_atom = -9.28016470 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.60315417 PBE_energy_eV_per_atom = -8.70188046 DH_LMP_raw_PBE = 0.60832470 eV/atom DH_LMP_PBE = 0.42663772 eV/atom DH_PBE = 0.39659726 eV/atom Cp_solid_PBE = 2.20800156e-04 eV/atom/K Cp_liquid_PBE = 8.26052083e-04 eV/atom/K Cp_avg_PBE = 3.31200234e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.57828424 eV/atom MT_PBE = 3807.42733608 K