第一原理分子動力学プログラム STATE Senri Wiki

vdos-simple †

vdos-simple is a simple program to calculate a vibrational density of states with the gaussian smearing, and does not require the use of the STATE code. Only vibrational frequencies in a text format are required.

Usage †

The simplest way to run vdos-simple is the following:

vdos-simple [frequency_file]

where [frequency_file] is a text file containing vibrational frequencies in the following format

[index #1] [frequency #1]
[index #2] [frequency #2]
[index #3] [frequency #3]

with index given in integer and frequencies, in the wave number (cm^-1). Lines starting with "#" are regarded as a comment and are ignored.

Options †

Following options are available:

• -h, --help Print out the usage.
• -i [frequency file], --input [frequency file] Specify the input frequency file.
• -o [VDOS file], --output [VDOS file] Specify the output VDOS file.
• --max [max. frequency] Specify the maximum frequency in cm^-1. The default value is the maximum frequency in the frequency file.
• --min [min. frequency] Specify the minimum frequency in cm^-1. The default value is 0.
• -w [bin width] Specify the bin width for the VDOS plot in cm^-1. The default value is 1 cm^-1
• -s [smearing width] Specify the standard deviation for the gaussian function. The default value is 5 cm^-1
• --meV Output VDOS