of w2web
This program helps to determine an input for clmcopy, which is a program which copies spin-up densities of atom 1 to spin-down densities of atom 2 and vice versa in an anti-ferromagnetic arrangement. It uses case.clmup and case.clmdn to find out how and which atoms (and Fourier coefficients) must be interchanged. Therefore "exact" antiferromagnetic densities are necessary, generated either by using the appropriate starting densities from dstart (after you put AFM configuration in case.inst) or after a very well converged SCF calculation. Please see the comments in sect. 4.5.4 on how to proceed in detail for AFM calculations.
There is no other input file, but you may be ask to decide, whether two densities are "equal" or not.
afminput afminput.def or x afminput
The following parameters are used:
| NCOM | number of LM components in the density (in param.inc) |
| NDIG | number of significant digits for "equivalency" of density components |
| NDIG1 | as above for Fouriercoefficients |
| EMIN | exponent of a density component, which will be considered as "zero" in the program |
clmcopy clmcopy.def or x clmcopy
The following parameters are used in param.inc:
| NCOM | number of LM components in the density |
| NRAD | number of radial mesh points |
| NSYM | number of symmetryoperations |
An example is given below:
---------------- top of file: case.inclmcopy -----------------------
3 NUMBER of ATOMS to CHANGE
1 2 INTERCHANGE these ATOMS
0 NUMBER of LM to CHANGE SIGN
LM list
3 3 INTERCHANGE these ATOMS
4 NUMBER of LM to CHANGE SIGN
2 2 4 2 6 2 6 6 LM list
4 4 INTERCHANGE these ATOMS
6 NUMBER of LM to CHANGE SIGN
1 0 3 0 3 2 5 0 5 2 5 4 LM list
3 NUMBER of K-VECTOR-types to change sign
x y z
odd 0 0 -1.0
odd 0 odd -1.0
evenodd 0 -1.0
Interpretive comments on this file are as follows:
| NATOM | Number of atoms for which rules for copying the density will be defined |
| N1, N2 | Interchange spin-up and dn densities of atoms N1 and N2 |
| NLM | Number of LM values, for which you have to change the sign when swapping up and dn-densities |
| L,M | NLM pairs of L and M, for which you have to change the sign when swapping up and dn-densities |
Lines 2-4 have to be repeated NATOM times.
| NKK | number of K-vector types, for which you have to change the sign when swapping up and dn-densities |
| empty line (just comments) |
| x,y,z,factor | ||
| x,y,z | character of the K-vector component. Can be even, odd or 0. | |
| factor | factor with which one multiplies the swaped up and dn Fouriercomponents (usually -1.) |
Line 7 has to be repeated NKK times.
To produce a surface plot of the electron density using rhoplot_lapw (which is an interface to gnuplot), data from the file case.rho created by lapw5 must be converted using reformat
The sources of the program reformat.c are supplied in SRC_reformat.
hex2rhomb interactively converts the positions of an atom from hexagonal to rhombohedral coordinates (needed in case.struct).
rhomb_in5 interactively helps to generate input case.in5 for rhombohedral systems. It defines a plane as needed in the input file when you specify 3 atoms of that plane.
The sources of these programs are supplied in SRC_trig.
Small program to calculate the Equation of States (EOS; Equilibrium
volume 
, Bulk modulus 
and it's derivative 
, see Murnaghan 1944). It
relies on the file case.analysis created from w2web using
Total Energy and Volume.
The sources are supplied in SRC_eosfit.
This program was contributed by:
![\framebox {
\parbox[c]{12cm}{
Vaclav Petricek\\
Institute of Physics\\
A...
...ilinglist. If necessary, we will communicate
the problem to the authors.}
}
}](img568.gif)
Interactive program to generate equivalent positions for
a given spacegroup and lattice. The program is also used
internally from w2web to generate positions when selecting
spacegroups in the StructGen
.
This program was contributed by:
![\framebox {
\parbox[c]{12cm}{
Hartmut Enkisch \\
Institute of Physics E1b\...
...ilinglist. If necessary, we will communicate
the problem to the authors.}
}
}](img570.gif)
analyse reads data from case.scf and writes them into analyse.dat. For each iteration it writes one line containing the parameters specified in the command line. analyse is meant to work in conjunction with the scfmonitor script (see 5.2.5).
of w2web
The new StructGen
helps to generate the master input file case.struct. It has the following additional features:
) or a simple expression (e.g. 
). The first
position defines the variables x, y and z, which can be using in
expression defining the other positions (e.g. 
, 
, 
).
balsac (Build and Analyze Lattices, Surfaces and Clusters) was written by Klaus Hermann (Fritz-Haber Institut, Berlin). It provides high quality postscript files. In SRC_balsac-utils we provide the following interface programs to convert from WIEN2k to balsac:
For an example see figure 3.1 For scientific questions concerning BALSAC please contact Klaus Hermann at hermann@FHI-Berlin.MPG.DE
Balsac is available from:
Garching Innovation GmbH, Mrs. M. Pasecky Koeniginstr. 19, D-80539 Munich, Germany
Tel.: +49 89 288279, Fax.: +49 89 21081593
e-mail: 100627.1572@compuserve.com
XCrysDen (Kokalj 1999) is a render and analysis package. It has the following features:
XCrysDen is available from:
Tone Kokalj
Jozef Stefan Institute, Dept. of Physical and Organic Chemistry
Jamova 39, SI-1000 Ljubljana, Slovenia
Tel.: +386 61 177 3520, Fax: +386 61 177 3811
Tone.Kokalj@ijs.si
