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Equation-of-State and Pressure

Stress Tensor

2 Topics 12 Posts
  • optimized EOS coordinates and final CVOLOPT

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    Correction, I tried my last suggestion and, I do not understand why, volume changes when running CVOLOPT. The name implies that volume will be constant but it is not, it changes, which defeats the purpose of me wanting to keep volume fixed and finding the optimal lattice parameters for that volume

    INFORMATION **** CVOLOPT **** CONSTANT VOLUME OPTIMIZATION

  • MAXCYCLE is not functional within EOS and PREOPTGEOM

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    Sorry, I have been working fiercely on these cases, must have overwritten many times. Several EOS cases run out of cycles such as this after 102 cycles abive, including this one when I start range at 0.92 lattice constant (according to the online manual examples). Some of these problems went away when I narrowed the range, e.g. start at 0.96