CASINO manual - Theory of Condensed Matter

notation. With the advent of a proper shared-memory facility, support for these additional files
has been completely removed).
Here is a list of benefits of the newer .bin format over the .b1:
- Extensible and flexible, by using labels for groups of data and a format version string at the
start of the file (instead of by means of hacks).
- Portable between different compilers on same-endianness machines
- Detection of different-endianness machines
- Reduced size for spin-polarized systems (up to 50% smaller)
- Up to 4 times faster to write (to quote a figure, the actual amount will vary depending on the
case)
mpc.data This file contains data used by the MPC interaction. This includes the Fourier components
of the charge density corresponding to the Slater wave function and the Fourier components of
the 1/r Coulomb interaction treated within the minimum-image convention.
config.in This is the file used to store configurations and other data (such as random-numbergenerator
states) between different stages of a calculation (VMC-optimization, optimization-
VMC, VMC-DMC). It also contains data to continue VMC and DMC runs.
x pp.data (where x is the chemical symbol of an element in lower-case letters.) This file contains the
pseudopotential data for the corresponding element. In certain rare circumstances one may wish
to use multiple pseudopotentials for elements with the same atomic number (e.g., Mg with He
core on a surface, and Mg with Ne core in the bulk). Different types of pseudoatom are flagged in
xwfn.data by adding multiples of 1000 to the original atomic number, e.g., atno 12, 1012, 2012
and these different pseudopotentials are stored in files called, e.g., mg pp.data, mg2 pp.data,
mg3 pp.data etc.
expval.data This file contains data that allow the estimation of various expectation values. For example,
this file may contain the charge density, spin density, spin density matrix, pair-correlation
function, localization tensor, structure factor, one-electron density matrix or two-electron density
matrix.
expot.data This file contains a specification of any external potential (for example, the potential for
an inhomogeneous electron gas calculation, or the potential due to an external electric field), and
data defining the orbitals associated with such potential. It is also used to specify the magnetic
vector potential.
7.1.2 Other input files
config.backup If a population-explosion catastrophe occurs during a DMC simulation, and the input
keyword dmc trip weight is set, then this file is read and the simulation jumps back to an
earlier point. This file is not read at the start of a DMC simulation, and is not required under
normal circumstances.
expval.backup As config.backup, but for the expval.data file (if accumulation of expectation values
other than the energy is flagged in input).
7.2 Complete list of the output files
7.2.1 The principal output files
The files listed below are the ‘standard’ output files, which users are likely to encounter.
out This file contains the main output of casino.
correlation.out[.n ] This is the correlation.data file generated by the nth cycle of casino’s
optimization procedure.
vmc.hist This file contains all of the energy components calculated during VMC. This file is analysed
using the reblock utility.
dmc.hist This file contains the energy components and important simulation parameters at each
iteration in a DMC simulation. This file is analysed using the reblock utility.
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