Periodic presentation of charge densities Select volume metric data set spin up+down or spin up-down.Select corresponding file type (VASP_CHGCAR/VASP_PARCHG).If you change these file names accidentally, data will be divided by unit cell volume. VASP plugins recognize ELFCAR and LOCPOT from the file name. In contrast, data in ELFCAR and LOCPOT keep unscaled values. The charge density in CHGCAR and PARCHG is divided by unit cell volume. The grid data is displayed within unit cell volume. VMD imports charge density in the form of volumetric grid data. One can load OUTCAR from command line: vmd -OUTCAR OUTCARĬharge densities and partial charge densities.One can load xml from command line: vmd -xml vasprun.xml.One can load XDATCAR from command line: vmd -VASP_XDATCAR XDATCAR or vmd -VASP_XDATCAR5 XDATCAR.Select corresponding file type (VASP_XDATCAR/VASP_XDATCAR5/VASP_xml/VASP_OUTCAR).If you have more than one set of POSCAR/XDATCAR in a directory, then make a pairing in the form of 1.POSCAR/1.XDATCAR in version 4. From version 5.2, since XDATCAR file contains the unit cell information, a single XDATCAR file is enough. POSCAR provides the lattice constant and unit cell. In the case of XDATCAR, the POSCAR file must be in the same directory in version 4.
The trajectories of MD simulations can be imported from xml, XDATCAR, and OUTCAR files. One can load POSCAR from command line: vmd -POSCAR POSCAR/CONTCAR.Browse and select POSCAR or CONTCAR file.Select corresponding file type (VASP_POSCAR).If you fail to feed this information, all atoms will be assigned to the unknown atom "X". VASP plugins use this information to assign atom type and name. If not, through the title line of POSCAR, CONTCAR, and charge density files, one can provide the atom species in version 4 or read the atom type line in version 5. VASP plugins read the atom species from the POTCAR file if the file exists. In addition, they can read the configuration from charge density files (e.g., CHGCAR). VASP plugins read atomic geometries from POSCAR and CONTCAR files.
REPEATING A UNIT CELL IN CRYSTALMAKER MANUAL
You can find a well-instructed VMD manual and tutorials on the official VMD homepage or User Guide in VMD. In VMD, select a proper file type in the list (Determine file type:) and your data file when Molecule File Browser is open.
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