Copied POTCAR for C to potentials/potpaw_PBE/C
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❤                            Results for Tensile_x                     ❤
❤                                    using                             ❤
❤                             SMATool Version: 1.0                     ❤
❤                       VASP code is used as a calculator              ❤
❤                          to perform MD simulations                   ❤
❤                Calculations started at 14:01:29 on 2024-01-06        ❤
❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤
       Step     Time          Energy         fmax
*Force-consistent energies used in optimization.
LBFGS:    0 14:01:40      -19.369772*       0.0000
DFT Optimization Done!
Equilibration Done!
Calculating for Tensile_x component.
Performing additional thermal stress-strain calculation
Strain:  0.0100, Stress:  0.0000
Performing additional thermal stress-strain calculation
Strain:  0.0150, Stress:  1.8246
Performing additional thermal stress-strain calculation
Strain:  0.0200, Stress:  3.4544
Performing additional thermal stress-strain calculation
Strain:  0.0300, Stress:  6.5123
Performing additional thermal stress-strain calculation
Strain:  0.0400, Stress:  9.4730
Performing additional thermal stress-strain calculation
Strain:  0.0500, Stress:  12.5471
Performing additional thermal stress-strain calculation
Strain:  0.0600, Stress:  15.0483
Performing additional thermal stress-strain calculation
Strain:  0.0700, Stress:  17.2137
Performing additional thermal stress-strain calculation
Strain:  0.0800, Stress:  19.5433
Performing additional thermal stress-strain calculation
Strain:  0.0900, Stress:  21.5764
Performing additional thermal stress-strain calculation
Strain:  0.1000, Stress:  23.5877
Performing additional thermal stress-strain calculation
Strain:  0.1100, Stress:  25.7610
Performing additional thermal stress-strain calculation
Strain:  0.1200, Stress:  27.0026
Performing additional thermal stress-strain calculation
Strain:  0.1300, Stress:  29.0067
Performing additional thermal stress-strain calculation
Strain:  0.1400, Stress:  30.2762
Performing additional thermal stress-strain calculation
Strain:  0.1500, Stress:  31.3621
Performing additional thermal stress-strain calculation
Strain:  0.1600, Stress:  32.6238
Performing additional thermal stress-strain calculation
Strain:  0.1700, Stress:  33.2571
Performing additional thermal stress-strain calculation
Strain:  0.1800, Stress:  34.5162
Performing additional thermal stress-strain calculation
Strain:  0.1900, Stress:  35.1083
Performing additional thermal stress-strain calculation
Strain:  0.2000, Stress:  35.5897
Performing additional thermal stress-strain calculation
Strain:  0.2100, Stress:  35.8557
Performing additional thermal stress-strain calculation
Strain:  0.2200, Stress:  36.1952
Performing additional thermal stress-strain calculation
Strain:  0.2300, Stress:  37.1496
Performing additional thermal stress-strain calculation
Strain:  0.2400, Stress:  36.7248
Performing additional thermal stress-strain calculation
Strain:  0.2500, Stress:  37.0735
Performing additional thermal stress-strain calculation
Strain:  0.2600, Stress:  36.7688
Performing additional thermal stress-strain calculation
Strain:  0.2700, Stress:  36.7346
Performing additional thermal stress-strain calculation
Strain:  0.2800, Stress:  35.5344
Performing additional thermal stress-strain calculation
Strain:  0.2900, Stress:  36.2397
Performing additional thermal stress-strain calculation
Strain:  0.3000, Stress:  35.9924
Performing additional thermal stress-strain calculation
Strain:  0.3100, Stress:  36.0473
Performing additional thermal stress-strain calculation
Current stress value is more than 20% smaller than the previous value. Exiting calculations.
Warning: Yield strength is non-positive. Returning maximum stress as heuristic yield strength.
Thickness for C already exists. Using existing thickness: 3.43 Å.
Estimated yield and Tensile_x strengths are:  37.15 N/m and 37.15 N/m 
Energy Storage Capacity at max strain 0.230 is 1.557 MJ/L or 193.741 Wh/Kg
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❤            Results are written in MD_struct_Tensile_x.ss             ❤
❤                      and structure information                       ❤
❤                   at each stress and strain saved                    ❤
❤                    in MD_Tensile_x_strength.dat.                     ❤
❤       Job finished at 13:41:31 on 2024-01-07 using 85202.04 s        ❤
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+------------------------------------------------------------------------------+
|                                 * CITATIONS *                                |
| ---------------------------------------------------------------------------- |
|           If you have used SMATool in your research, PLEASE cite:            |
|                                                                              |
| SMATool: An automated toolkit for tensile and ideal strengths of materials,  |
|                          C.E. Ekuma and Z.-L. Liu,                           |
|               Computer Physics Communications xxx, xxx, (2024)               |
|                                                                              |
|                                                                              |
|        Material strength analyzer: Python-based computational toolkit        |
|           for tensile and ideal strength of materials, C.E. Ekuma,           |
|                        www.github.com/gmp007/smatool                         |
+------------------------------------------------------------------------------+
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❤                              Results for Shear                       ❤
❤                                    using                             ❤
❤                             SMATool Version: 1.0                     ❤
❤                       VASP code is used as a calculator              ❤
❤                          to perform MD simulations                   ❤
❤                Calculations started at 13:41:31 on 2024-01-07        ❤
❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤
       Step     Time          Energy         fmax
*Force-consistent energies used in optimization.
LBFGS:    0 13:41:39      -19.369772*       0.0000
