In essence, it reads your case. It also generates a file case. In addition proper input files case. It is described in detail in Rondinelli et al. For its usage see the comments in sect. An example is given below: top of file: case. This number is rather important; 0.
Values of 0. The default is 0. In particular, such an analysis can yield approximate vibrational frequencies and corresponding eigenmodes, which eventually can give a hint about a dynamically unstable structure imaginary frequencies. Also, it is easier to add the labels to the atoms. Again this is what I have find out testing and maybe is not the best and easiest way to do tings Well, if you are dealing with crystals, you will probably compare your results with some diffraction pattern.
The problem arises when you try to use the standard way to generate a f q like using Sassena , or my fortran code : In order to get nice and sharp Bragg peaks you must simulate a giant crystal In order to get the Bragg peaks you can simply simulate a reasonable big crystal and then load it in the Mercury software.
However, two warnings:. Arul Murugan that helped me in this part when I was lost Daniel Crespo. Trinitat Pradell. Luis Carlos Pardo. Roberto Macovez. Michela Romanini. Pol Lloveras. Were with us. Pre-grad students. Work with us. International Cooperation. This is done by using:. The extension of file. For instance, cube files calculated with Gaussian e. A detailed list of the file formats understood by critic2 follows. Despite their name, cube files may be used to represent non-orthogonal cells, and have become a de facto standard.
They can be written by a lot of popular solid-state programs, so it is a good choice if critic2 provides no native interface to the densities written in the native format of your program. Binary cube files have extension. The structure of a crystal in WIEN2k is written to a file with extension.
In that case, they need to be provided by hand after the file name, either using a list of atomic symbols or the location of the POTCAR. OUT file. Any file with extension. The atomic numbers are inferred from the name of the species file. By default, the last geometry in the output file is read. If an optional istruct.
Crystal outputs are read if the file has the extension. In addition, this module has been tested for crystal06 and crystal14 only. CIF files are the standard format for crystal structures in the crystallography community. If the CIF file provides the crystal symmetry, the symmetry operations are read and used.
The specific data block to read from a multi-block cif file can be specified with the optional argument datablock. If datablock. The extension.
The fort. The file is created during a distributed multipole calculation in molecular crystals. In addition, critic2 can also read the structure from the main input file, with extension. The gen format can be read using the GenFormat driver in Geometry. It is also written during geometry optimizations using OutputPrefix in Driver.
The gen format can be used for crystals in which case it should contain the lattice vectors at the end of the file or molecules. Xcrysden generates scalar field files with extension. It is typically generated by the dynmat. The optional parameter istruct. If xnudge. This option is useful when following the eigenvector of a phonon with imaginary frequency. This file is generated by the pw2critic.
It is mostly used in the calculation of delocalization indices in periodic solids. The crystal or molecular structure can also be loaded from an FHIaims output file, which is assumed to have a. In the case of a geometry optimization, the last available geometry in the output file is read.
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