| Which method should be used to compute forces
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| This optional keyword expects a keyword. Default value: QS
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| valid keywords: QS : Electronic structure methods (DFT, ...)
FIST : Molecular Mechanics
KG : Kim Gordon models (DFT)
QMMM : Hybrid quantum classical
EIP : Empirical Interatomic Potential
QUICKSTEP : Electronic structure methods (DFT, ...)
KIM_GORDON : Kim Gordon models (DFT)
EP : Non-orthogonal perturbation
MIXED : Use a combination of two of the above
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STRESS_TENSOR |
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| stress_tensor (NONE|ANALYTICAL|NUMERICAL|DIAGONAL_ANA|DIAGONAL_NUM)
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| Controls the calculation of the stress tensor. The combinations defined below are not implemented for all methods.
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| This optional keyword expects a keyword. Default value: NONE
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| valid keywords: NONE : Do not compute stress tensor
ANALYTICAL : Compute the stress tensor analytical (if available).
NUMERICAL : Compute the stress tensor numerically.
DIAGONAL_ANALYTICAL : Compute the diagonal part only of the stress tensor analytical (if available).
DIAGONAL_NUMERICAL : Compute the diagonal part only of the stress tensor numerically
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