... orbits^2.1

You cannot fix individual atoms as this will break the symmetry and thus the splitting into orbits.

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... given^2.2

You can check the file F_1.out file for more details (in general, F_#.out file, where # is the representation number). The final FCM is obtained by averaging both $(i,j)$ and $(j,i)$ non-diagonal elements.

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... masses^2.3

If there were fixed orbits in constructing distorted geometries in one of the options Vm, Vc and Vs, it is not possible to change the mass of any of the atoms in the fixed orbnits.

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...orbit^2.4

Atoms belonging to the same orbit can be obtained from each other by applying symmetry operations (here: point group operations).

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...^2.5

A note for advanced users: the group generator disregards possible fractional translations of the system and therefore generates only the largest possible group corresponding to a symmorphic lattice. The actual point group of the BZ might be richer if your lattice corresponds to some nonsymmorphic space group. At the moment, this is not checked automatically but it is possible to add this functionality (i.e.fractional translations). This is, however, beyond of what I can do at the moment as it also requires the full space group analysis as well - something to think about in the future!

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...CASTEP^3.1

An application to SIESTA would be straightforward if it was possible to input $\mathbf{k}$-points directly into the code

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... system^3.2

Recall (Section 2.5.1) that the symmetry is fixed by the position of the Cartesian coordinate system.

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... part^3.3

Only implemented for the old CASTEP.

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...f77^3.4

f90 implementation is planned, at least memory allocation, for the nearest future.

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... system^3.5

Of course, this only makes sense for the electron density.

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... well^3.6

No adjastment is possible here.

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... reappear^3.7

If option 4 is used here, there is always a risk to give a point which is out of the plane. In this case, a projection to the plane will be accepted as the central point.

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... five^3.8

Can be changed in menu.inc, the variable Num_Sph.

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...^3.9

This will not affect the actual density read in by lev00 and is only used within this option of the parent menu. After leaving this option, the same density as read in from the density file, will be available to other routines.

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...CASTEP^3.10

In fact, it should work for any code if the file with the potential is written in the correct format, see file TOOLS/simulate.f

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... grid^3.11

I.e. the density in the memory will be destroyed!

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... only^3.12

CHGCAR for VASP and the job name appended by .RHO for SIESTA.

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