CASINO manual - Theory of Condensed Matter

R(i) in atomic units
0.000000000000000E+000
7.178690774405650E-012
.
39.6567798705125
40.0553371342383
r*potential (L=0) in Ry
0.000000000000000E+00
0.131424063731862E-10
.
-8.00000000000000
-8.00000000000000
r*potential (L=1) in Ry
0.000000000000000E+00
-0.574393968349227E-10
.
-8.00000000000000
-8.00000000000000
r*potential (L=2) in Ry
0.000000000000000E+00
-0.128711823920867E-09
.
-8.00000000000000
-8.00000000000000
Core-polarization terms
0.1650 0.5446 ! alpha (a.u.) rbaree (a.u.) usually set to 0.5*(rbars+rbarp)
0.5216 0.5676 0.7172 ! rbar for s,p,d (a.u.)
The nlrule parameters control the grid on which the angular integration is performed (see Sec. 19.2)
and are normally specified in the file input. The values given in input are the default for all atoms in
the system but they can be overridden for particular elements by setting the parameters in this file to
nonzero values. As many angular-momentum components as desired can be supplied, but they must
be in the order l = 0, 1, 2, . . .. Unless you explicitly wish to use a core-polarization potential (see Sec.
19.3), the few lines at the bottom relating to this should be omitted. At present the ¯r l parameters for
the core-polarization potential should be supplied for l = 0, 1 and 2 only.
casino pseudopotential library: vallico.net/casinoqmc/pplib/
On the rare occasions when you might want to use two or more different pseudopotentials for atoms
with the same atomic number (say in a surface, and in an atom or molecule absorbed on that surface),
then you may use additional pseudopotentials renamed as, e.g., xx2 pp.data. Different types of
pseudoatom are flagged in xwfn.data by adding multiples of 1000 to the original atomic number,
e.g., atomic numbers 12, 1012 and 2012 correspond to atoms using pseudopotentials mg pp.data,
mg2 pp.data and mg3 pp.data, etc.
7.6 MPC-interaction file: mpc.data
This contains the Fourier transform of the function f(r) defined in Sec. 19.4.4. It is required when
using the model periodic Coulomb (MPC) interaction to compute the electron–electron interactions.
Before doing a QMC calculation with the MPC interaction, this file should be generated from the
trial wave function given in the [x]wfn.data file by using runqmc to run casino with runtype set
to ‘gen mpc’ in the input file. The data can be visualized in real space using the supplied plot mpc
utility.
The format of the mpc.data file is as follows:
START MPC DATA
Title
Title of system goes here
File version
1 [this should be an integer that signifies spec version]
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