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 18:29:04 on 2024-01-07        ❤
❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤
       Step     Time          Energy         fmax
*Force-consistent energies used in optimization.
LBFGS:    0 18:29:13      -37.075319*       0.0010
DFT Optimization Done!
Equilibration Done!
Calculating for Tensile_x component.
Performing additional thermal stress-strain calculation
Strain:  0.0100, Stress:  7.1190
Performing additional thermal stress-strain calculation
Strain:  0.0150, Stress:  12.7078
Performing additional thermal stress-strain calculation
Strain:  0.0200, Stress:  18.1437
Performing additional thermal stress-strain calculation
Strain:  0.0300, Stress:  28.7383
Performing additional thermal stress-strain calculation
Strain:  0.0400, Stress:  37.8179
Performing additional thermal stress-strain calculation
Strain:  0.0500, Stress:  47.2309
Performing additional thermal stress-strain calculation
Strain:  0.0600, Stress:  55.6057
Performing additional thermal stress-strain calculation
Strain:  0.0700, Stress:  62.8465
Performing additional thermal stress-strain calculation
Strain:  0.0800, Stress:  70.4335
Performing additional thermal stress-strain calculation
Strain:  0.0900, Stress:  76.9717
Performing additional thermal stress-strain calculation
Strain:  0.1000, Stress:  83.3351
Performing additional thermal stress-strain calculation
Strain:  0.1100, Stress:  88.3641
Performing additional thermal stress-strain calculation
Strain:  0.1200, Stress:  93.5369
Performing additional thermal stress-strain calculation
Strain:  0.1300, Stress:  98.0184
Performing additional thermal stress-strain calculation
Strain:  0.1400, Stress:  102.2887
Performing additional thermal stress-strain calculation
Strain:  0.1500, Stress:  105.9192
Performing additional thermal stress-strain calculation
Strain:  0.1600, Stress:  109.4323
Performing additional thermal stress-strain calculation
Strain:  0.1700, Stress:  112.4577
Performing additional thermal stress-strain calculation
Strain:  0.1800, Stress:  114.9580
Performing additional thermal stress-strain calculation
Strain:  0.1900, Stress:  116.5231
Performing additional thermal stress-strain calculation
Strain:  0.2000, Stress:  118.7002
Performing additional thermal stress-strain calculation
Strain:  0.2100, Stress:  119.3684
Performing additional thermal stress-strain calculation
Strain:  0.2200, Stress:  120.8967
Performing additional thermal stress-strain calculation
Strain:  0.2300, Stress:  120.3676
Performing additional thermal stress-strain calculation
Current stress value is more than 20% smaller than the previous value. Exiting calculations.
Estimated yield and Tensile_x strengths are:  3.34 GPa and 120.90 GPa 
Energy Storage Capacity at max strain 0.220 is 0.416 MJ/L or 32.801 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 02:44:46 on 2024-01-09 using 116141.99 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 02:44:46 on 2024-01-09        ❤
❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤
       Step     Time          Energy         fmax
*Force-consistent energies used in optimization.
LBFGS:    0 02:45:00      -37.075319*       0.0010
