Converter between ctrl(or ctrls) and POSCAR. And viewvesta to call VESTA.

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These commands below just treat the crystal structure part of ctrl file and POSCAR(for VASP). If you see something wrong or inconvenient, let [email protected] know it.

INSTALL:

As a viewer, we use VESTA (http://jp-minerals.org/vesta/jp/download.html). This is required to invoke viewer by a command viewvesta.py in the followings At the begining of viewvesta.py. We run ‘which VESTA’ to know where is VESTA.

./InstallAll.* contains a line (makelike) to make softlinks for three commands below.

Usage:

We now have three commands below. These command uses functions in convert/, so relative path is important.

viewvesta

A simple utility to invoke VESTA with POSCAR_foo, ctrl.* and ctrls*.

You can replace VESTA with any command of a viewer. (VESTA is a little inconvenient because of its GUI).

Example to see structre is cd sample viewvesta ctrl.nio viewvesta ctrl.cu2gase2 (this calls ctrl2vasp internally; thus POSCAR_cu2gase2 is generated).

ctrl2vasp

　Convert POSCAR to ctrl file. For help, type this command without arguments. Example is mkdir TEST cd TEST cp ../sample/ctrl.nio . vasp2ctrl ctrl.nio

vasp2ctrl

POSCAR file to ctrl. (current version is for Cartesian, but not so difficult if you like Direct). Example mkdir TEST cd TEST cp ../sample/10-Opal.cif.vasp POSCAR_opal vasp2ctrl.py POSCAR_opal 　 viewvesta.py POSCAR_cugase2 OR mkdir TEST cd TEST cp ../sample/ctrl.cu2gase2 . vasp2ctrl.py ctrl.cu2gase2 　 viewvesta.py POSCAR_cugase2 　To show bonds, use Edit-Bond in VESTA console

You can test it in your new directory with some files in sample/ directory. Crystal structure files sample/STRUC-CIF/*.cif are taken from AIST(osaka), http://staff.aist.go.jp/nomura-k/japanese/itscgallary.htm