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