mirror of https://gitlab.com/QEF/q-e.git
16 lines
623 B
Plaintext
16 lines
623 B
Plaintext
This example shows how to use pw.x to calculate propeties of isolated
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systems decoupling periodic images by using Martyna-Tuckerman approach
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with truncated coulomb interaction.
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Three simple systems are considered:
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1) a N atom.
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2) a NH4+ ion.
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3) a water molecule.
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The calculations are performed in a SC cell of dimension 16 bohr It
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is possible to explore convergence of the results w.r.t. box size by
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editing the script and addind/modifying the variable called BOX_SIZE_LIST.
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Values for BOX_SIZE_LIST = " 12 16 20 24" are provided in the reference
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Relevant variables in pw.x input is assume_isolated in namelist SYSTEM
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