readme.lyx

已经编译好的levoo程序

 with eigenvalues (of the same format as 
\family typewriter 
band.out
\family default 
) from 
\shape italic 
any
\shape default 
 desired iteration.
 This option allows you to check the convergence of the DOS with the iteration
 number by preparing 
\family typewriter 
band.out
\family default 
 files from different iterations and subsequently running 
\series bold 
lev00
\series default 
.
\layout Subsection

Utilities 
\family typewriter 
\shape italic 
lev1
\family default 
 (old) and 
\family typewriter 
lev2
\family default 
 (new)
\layout Standard

Either utility is used to prepare data files for 
\series bold 
lev00 
\series default 
for the calculation of the partial charge density as well as DOS/LDOS using
 
\series bold 
CASTEP
\series default 
 wavefunctions.
 To compile this utility you should run the shell-script 
\series bold 
lev1.comp 
\series default 
from the current directory using the same 
\family typewriter 
param.inc
\family default 
 file.
 
\series bold 
lev2
\series default 
 should be compiled in directories LEV2_f77 (f77 version, compile every
 time you get a new 
\family typewriter 
param.inc
\family default 
 file) or LEV_f90 (f90 version, to be compiled only once).
\layout Standard

First of all, run 
\series bold 
CASTEP 
\series default 
in the band-structure mode to write the wavefunctions.
 Note that the 
\begin_inset Formula \( \mathbf{k} \)
\end_inset 

-points mesh as given by 
\series bold 
tetr
\series default 
 need to be used for the DOS/LDOS calculation.
 Then you can run 
\series bold 
lev1.
 
\series default 
It is an interactive menu-driven program and five options are available:
 DOS, DOp, SRF and MAP, and at the end of the run a file 
\family typewriter 
psi2.[option]
\family default 
is produced needed for the subsequent run of the plotter 
\series bold 
lev00
\series default 
.
 Note that the utility 
\series bold 
lev1
\series default 
 needs the file 
\family typewriter 
fort.14
\family default 
 which contains all information necessary to perform the Fast Fourier Transform
 (FFT) from the reciprocal to the real space.
\layout Standard

All states available NBANDS can participate.
 However, it is possible to do a sophisticated job by creating 
\emph on 
islands
\emph default 
 of bands, each island being a continuous manifold of states which can overlap,
 and then run the calculation for every island.
 This way I can do a specific job on particular states.
 If all states are to be included, just specify one island with all states
 from 1 to NBANDS.
\layout Standard

The five options available are listed below:
\layout Enumerate


\family typewriter 
\size large 
DOS
\family default 
\size default 
: 
\begin_inset Formula \( s \)
\end_inset 

-projected DOS as in Eqs.
 (
\begin_inset LatexCommand \ref{4}

\end_inset 

) and (
\begin_inset LatexCommand \ref{6}

\end_inset 

) (with 
\begin_inset Formula \( l=0 \)
\end_inset 

) is calculated using conserving algorithm for the space integration.
 The projection is made either on a single Slater type AO, 
\begin_inset Formula 
\begin{equation}
\label{10}
R(r)=N(\xi )r^{n-1}e^{-\xi r}
\end{equation}

\end_inset 

or on a linear combination of Gaussians
\begin_inset Formula 
\begin{equation}
\label{11}
R(r)=\sum ^{N_{G}}_{i=1}C_{i}N(\alpha _{i})e^{-\alpha _{i}r^{2}}
\end{equation}

\end_inset 

Here 
\begin_inset Formula \( N \)
\end_inset 

 is the normalisation of a single orbital which depends on the exponential,
 
\begin_inset Formula \( \xi  \)
\end_inset 

 or 
\begin_inset Formula \( \alpha _{i} \)
\end_inset 

.
 Noninteractive option.
 All the information needed should be provided in the file 
\family typewriter 
fort.14.DOS
\family default 
 (see below).
 Up to 
\family typewriter 
Ntask0
\family default 
 spheres (set in 
\family typewriter 
dos_task.inc
\family default 
) can be defined for one run of 
\series bold 
lev1.
 
\layout Enumerate


\family typewriter 
\size large 
PRO
\family default 
\size default 
: local DOS, Eqs.
 (
\begin_inset LatexCommand \ref{4}

\end_inset 

) and (
\begin_inset LatexCommand \ref{5}

\end_inset 

), and 
\begin_inset Formula \( s,p,d \)
\end_inset 

-projected DOS, Eqs.
 (
\begin_inset LatexCommand \ref{4}

\end_inset 

) and (
\begin_inset LatexCommand \ref{6}

\end_inset 

), are calculated using nonconserving algorithm for the space integration.
 The projection is made on a single AO; its radial part is made either of
 a single Slater type AO, or of a linear combination of Gaussians.
 Noninteractive option.
 All the information needed should be provided in the file 
\family typewriter 
fort.14.PRO
\family default 
 (see below).
 Up to 
\family typewriter 
Ntask0
\family default 
 spheres can be defined for one run of 
\series bold 
lev1.
 
\layout Enumerate


\family typewriter 
\size large 
DOp
\family default 
\size default 
: this is DOS projected on a layer, see Eqs.
 (
\begin_inset LatexCommand \ref{4}

\end_inset 

) and (
\begin_inset LatexCommand \ref{7}

\end_inset 

).
 Interactive option: you will be asked about each layer, its position and
 thickness.
 Up to 
\family typewriter 
Ntask0
\family default 
 layers can be specified for one run of 
\series bold 
lev1.

\series default 
 Islands of bands 
\begin_inset Formula \( n \)
\end_inset 

 should be provided in the file 
\family typewriter 
fort.14a
\family default 
 (see below).
\layout Enumerate


\family typewriter 
\size large 
MAP
\family default 
\size default 
: partial electronic density as in Eq.
 (
\begin_inset LatexCommand \ref{1}

\end_inset 

) or (
\begin_inset LatexCommand \ref{2}

\end_inset 

).
 Islands of bands 
\begin_inset Formula \( n \)
\end_inset 

 should be provided in the file 
\family typewriter 
fort.14a
\family default 
 (see below).
\layout Enumerate


\family typewriter 
\size large 
SRF
\family default 
\size default 
: partial electronic density which is 2D integrated over the plane parallel
 to the slab, i.e.
 
\begin_inset Formula 
\begin{equation}
\label{12}
\rho _{n}(i_{3})=\frac{1}{N_{1}N_{2}}\sum _{i_{1}=1}^{N_{1}}\sum _{i_{2}=1}^{N_{2}}\rho _{n}(i_{1},i_{2},i_{3})).
\end{equation}

\end_inset 

where 
\begin_inset Formula \( N_{1} \)
\end_inset 

 and 
\begin_inset Formula \( N_{2} \)
\end_inset 

 are the number of grid points along vectors 
\begin_inset Formula \( \mathbf{a}_{1} \)
\end_inset 

 and 
\begin_inset Formula \( \mathbf{a}_{2} \)
\end_inset 

 of the cell and 
\begin_inset Formula \( i_{3} \)
\end_inset 

 runs from 1 to 
\begin_inset Formula \( N_{3} \)
\end_inset 

 (
\begin_inset Formula \( N_{1} \)
\end_inset 

, 
\begin_inset Formula \( N_{2} \)
\end_inset 

, 
\begin_inset Formula \( N_{3} \)
\end_inset 

 correspond to NGX, NGY, NGZ in 
\family typewriter 
param.inc
\family default 
).
 You will be asked to provide islands of bands (as in the file 
\family typewriter 
fort.14.SRF
\family default 
) and an output file 
\family typewriter 
psi2.SRF
\family default 
 will be produced.
 Islands of bands 
\begin_inset Formula \( n \)
\end_inset 

 should be provided in the file 
\family typewriter 
fort.14a
\family default 
 (see below).
\layout Standard

Formats of the input files mentioned in this section are provided below:
 
\layout Itemize


\family typewriter 
fort.14a
\family default 
: islands of states are provided, i.e.
 
\begin_deeper 
\layout Itemize

number of islands of states (1 integer)
\layout Itemize

the first and the last states for the 1st island (2 integers)
\layout Itemize

the first and the last states for the 2nd island (2 integers)
\layout Itemize

etc.
\end_deeper 
\layout Itemize


\family typewriter 
fort.14.DOS
\family default 
: 
\begin_deeper 
\layout Itemize

islands of states as above;
\layout Itemize

number of spheres (1 integer);
\layout Itemize

then for each sphere:
\begin_deeper 
\layout Itemize

on 1 line: Cartesian coordinates of the sphere (in 
\latex latex 

\backslash 
AA
\latex default 
), sphere radius (in 
\latex latex 

\backslash 
AA
\latex default 
), 1 or 0 (for Slater or Gaussian AO, respectively)
\layout Itemize

if Slater, Eq.
 (
\begin_inset LatexCommand \ref{10}

\end_inset 

), then on the next line: 
\begin_inset Formula \( n \)
\end_inset 

 and 
\begin_inset Formula \( \xi  \)
\end_inset 

 (in 
\latex latex 

\backslash 
AA
\latex default 

\begin_inset Formula \( ^{-1} \)
\end_inset 

)
\layout Itemize

if Gaussian, Eq.
 (
\begin_inset LatexCommand \ref{11}

\end_inset 

), then on the next line: 
\begin_inset Formula \( N_{G} \)
\end_inset 

 and on the following line all the coefficients and exponentials (in 
\latex latex 

\backslash 
AA
\latex default 

\begin_inset Formula \( ^{-2} \)
\end_inset 

) are provided as 
\begin_inset Formula \( (C_{i},\, \alpha _{i},i=1,...,N_{G}) \)
\end_inset 

.
\end_deeper 
\end_deeper 
\layout Itemize


\family typewriter 
fort.14.PRO
\family default 
: 
\begin_deeper 
\layout Itemize

islands of states as above;
\layout Itemize

number of spheres (1 integer);
\layout Itemize

then for each sphere:
\begin_deeper 
\layout Itemize

on 1 line: Cartesian coordinates of the sphere (in 
\latex latex 

\backslash 
AA
\latex default 
), sphere radius (in 
\latex latex 

\backslash 
AA
\latex default 
), 1 or 0 (for Slater or Gaussian AO, respectively), one integer 
\begin_inset Formula \( K \)
\end_inset 

 corresponding to the fine grid 
\begin_inset Formula \( K^{3} \)
\end_inset 

 of the nonconserving method, and three flags (0 for 'no' and 1 for 'yes')
 for whether to do 
\begin_inset Formula \( s \)
\end_inset 

, 
\begin_inset Formula \( p \)
\end_inset 

 and 
\begin_inset Formula \( d \)
\end_inset 

 projected DOS.
\layout Itemize

then separately for every angular momenta with nonzero flag: specify the
 radial part of the orbital 
\begin_inset Formula \( R(r) \)
\end_inset 

 (see 
\family typewriter 
fort.14.DOS
\family default 
)
\end_deeper 
\end_deeper 
\layout Itemize


\family typewriter 
fort.14.DOp
\family default 
: 
\begin_deeper 
\layout Itemize

islands of states as in other cases;
\layout Itemize

number of layers (1 integer);
\layout Itemize

then for each layer you provide the following information (one line per
 layer):
\begin_deeper 
\layout Itemize

Cartesian position of the layer on the 
\begin_inset Formula \( z \)
\end_inset 

-axis (in 
\latex latex 

\backslash 
AA
\latex default 
);
\layout Itemize

layer thickness (in 
\latex latex 

\backslash 
AA
\latex default 
);
\layout Itemize

0 for conserving and 1 for non-conserving;
\layout Itemize

nu