第一原理分子動力学プログラム STATE Senri Wiki

• 追加された行はこの色です。
• 削除された行はこの色です。
• STATE_new_tutorial_en/vdos-simple へ行く。
• STATE_new_tutorial_en/vdos-simple の差分を削除

#author("2024-03-16T20:21:34+09:00","default:StatE","StatE")
#author("2024-03-16T20:37:43+09:00","default:StatE","StatE")
*vdos-simple [#j9c468e1]
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 [#c2d366e2]
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 [#yfed3875]
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