Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: The PseudoDojo: Training and grading a 85 element optimized
  norm-conserving pseudopotential table   First-principles calculations in crystalline structures are often performed
with a planewave basis set. To make the number of basis functions tractable two
approximations are usually introduced: core electrons are frozen and the
diverging Coulomb potential near the nucleus is replaced by a smoother
expression. The norm-conserving pseudopotential was the first successful method
to apply these approximations in a fully ab initio way. Later on, more
efficient and more exact approaches were developed based on the ultrasoft and
the projector augmented wave formalisms. These formalisms are however more
complex and developing new features in these frameworks is usually more
difficult than in the norm-conserving framework. Most of the existing tables of
norm- conserving pseudopotentials, generated long ago, do not include the
latest developments, are not systematically tested or are not designed
primarily for high accuracy. In this paper, we present our PseudoDojo framework
for developing and testing full tables of pseudopotentials, and demonstrate it
with a new table generated with the ONCVPSP approach. The PseudoDojo is an open
source project, building on the AbiPy package, for developing and
systematically testing pseudopotentials. At present it contains 7 different
batteries of tests executed with ABINIT, which are performed as a function of
the energy cutoff. The results of these tests are then used to provide hints
for the energy cutoff for actual production calculations. Our final set
contains 141 pseudopotentials split into a standard and a stringent accuracy
table. In total around 70.000 calculations were performed to test the
pseudopotentials. The process of developing the final table led to new insights
into the effects of both the core-valence partitioning and the non-linear core
corrections on the stability, convergence, and transferability of
norm-conserving pseudopotentials. ...

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The categories of this paper are: hep-ph
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The categories of this paper are: q-fin
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The categories of this paper are: comp-gas
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The categories of this paper are: adap-org
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The categories of this paper are: patt-sol
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The categories of this paper are: chem-ph
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The categories of this paper are: physics
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The categories of this paper are: nucl-th
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The categories of this paper are: solv-int
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The categories of this paper are: alg-geom
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The categories of this paper are: nlin
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The categories of this paper are: ao-sci
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The categories of this paper are: gr-qc
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The categories of this paper are: chao-dyn
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The categories of this paper are: math
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The categories of this paper are: stat