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 23:49:31 on 2024-01-05        ❤
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       Step     Time          Energy         fmax
*Force-consistent energies used in optimization.
LBFGS:    0 23:49:42      -19.369772*       0.0000
DFT Optimization Done!
Equilibration Done!
Calculating for Tensile_x component.
Performing additional thermal stress-strain calculation
Strain:  0.0100, Stress:  0.2436
Performing additional thermal stress-strain calculation
Strain:  0.0150, Stress:  2.1705
Performing additional thermal stress-strain calculation
Strain:  0.0200, Stress:  3.6209
Performing additional thermal stress-strain calculation
Strain:  0.0300, Stress:  6.8988
Performing additional thermal stress-strain calculation
Strain:  0.0400, Stress:  9.7915
Performing additional thermal stress-strain calculation
Strain:  0.0500, Stress:  12.6156
Performing additional thermal stress-strain calculation
Strain:  0.0600, Stress:  15.2186
Performing additional thermal stress-strain calculation
Strain:  0.0700, Stress:  17.6948
Performing additional thermal stress-strain calculation
Strain:  0.0800, Stress:  20.0222
Performing additional thermal stress-strain calculation
Strain:  0.0900, Stress:  22.0110
Performing additional thermal stress-strain calculation
Strain:  0.1000, Stress:  24.1960
Performing additional thermal stress-strain calculation
Strain:  0.1100, Stress:  25.9017
Performing additional thermal stress-strain calculation
Strain:  0.1200, Stress:  27.5230
Performing additional thermal stress-strain calculation
Strain:  0.1300, Stress:  29.2939
Performing additional thermal stress-strain calculation
Strain:  0.1400, Stress:  30.4033
Performing additional thermal stress-strain calculation
Strain:  0.1500, Stress:  31.4916
Performing additional thermal stress-strain calculation
Strain:  0.1600, Stress:  32.6349
Performing additional thermal stress-strain calculation
Strain:  0.1700, Stress:  33.7218
Performing additional thermal stress-strain calculation
Strain:  0.1800, Stress:  34.5573
Performing additional thermal stress-strain calculation
Strain:  0.1900, Stress:  35.3956
Performing additional thermal stress-strain calculation
Strain:  0.2000, Stress:  36.2362
Performing additional thermal stress-strain calculation
Strain:  0.2100, Stress:  36.6813
Performing additional thermal stress-strain calculation
Strain:  0.2200, Stress:  37.1179
Performing additional thermal stress-strain calculation
Strain:  0.2300, Stress:  37.0311
Performing additional thermal stress-strain calculation
Strain:  0.2400, Stress:  37.6256
Performing additional thermal stress-strain calculation
Strain:  0.2500, Stress:  37.2089
Performing additional thermal stress-strain calculation
Strain:  0.2600, Stress:  37.5456
Performing additional thermal stress-strain calculation
Strain:  0.2700, Stress:  37.3202
Performing additional thermal stress-strain calculation
Strain:  0.2800, Stress:  37.5921
Performing additional thermal stress-strain calculation
Strain:  0.2900, Stress:  37.0181
Performing additional thermal stress-strain calculation
Strain:  0.3000, Stress:  36.8653
Performing additional thermal stress-strain calculation
Strain:  0.3100, Stress:  36.9373
Performing additional thermal stress-strain calculation
Current stress value is more than 20% smaller than the previous value. Exiting calculations.
Thickness for C already exists. Using existing thickness: 3.43 Å.
Estimated yield and Tensile_x strengths are:  0.15 N/m and 37.63 N/m 
Energy Storage Capacity at max strain 0.240 is 1.645 MJ/L or 204.755 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 00:42:53 on 2024-01-07 using 89601.62 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 00:42:53 on 2024-01-07        ❤
❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤
       Step     Time          Energy         fmax
*Force-consistent energies used in optimization.
LBFGS:    0 00:43:06      -19.369772*       0.0000
