CASINO manual - Theory of Condensed Matter

START DENSITY DATA
Self consistent charge density in reciprocal space
Real space primitive cell translation vectors (au)
PA1X PA1Y PA1Z
PA2X PA2Y PA2Z
PA3X PA3Y PA3Z
Number of atoms in the primitive cell
nbasis
Positions of atoms (au)
atno(1) basis(1,1) basis(2,1) basis(3,1)
atno(2) basis(1,2) basis(2,2) basis(3,2)
...
atno(n) basis(1,n) basis(2,n) basis(3,n)
Energy cutoff used for G-vectors (au)
energy_cutoff
Number of particle types (1=electrons,2=electrons/holes)
2
Number of G-vectors
den_ngvec
G-vectors (au)
gvec(1,1) gvec(2,1) gvec(3,1)
gvec(1,2) gvec(2,2) gvec(3,2)
...
gvec(1,n) gvec(2,n) gvec(3,n)
START SET 1
Particle type
1
Complex charge density (real part, imaginary part)
Re{den_sc(1)} Im{den_sc(1)}
...
Re{den_sc(n)} Im{den_sc(n)}
END SET 1
START SET 2
Particle type
2
Complex charge density (real part, imaginary part)
Re{den_sc(1)} Im{den_sc(1)}
...
Re{den_sc(n)} Im{den_sc(n)}
END SET 2
END DENSITY DATA
START EEPOT DATA
Real space simulation cell translation vectors (au)
A1X A1Y A1Z
A2X A2Y A2Z
A3X A3Y A3Z
Multiples of primitive translation vectors
2 2 2
Energy cutoff used for G-vectors
energy_cutoff
Number of G-vectors
eepot_ngvec
G-vectors (au) and Fourier coefficients
gvec(1,1) gvec(1,2) gvec(1,3) fg(1)
gvec(2,1) gvec(2,2) gvec(2,3) fg(2)
...
gvec(n,1) gvec(n,2) gvec(n,3) fg(n)
END EEPOT DATA
END MPC DATA
Notes:
1. The ‘file version’ is an integer, which is always increased if the specification for this file changes.
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