第一原理分子動力学プログラム STATE Senri Wiki
開始行:
*vdos-simple [#j9c468e1]
vdos-simple is a simple program to calculate a vibrationa...
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 vibratio...
[index #1] [frequency #1]
[index #2] [frequency #2]
[index #3] [frequency #3]
with index given in integer and frequencies, in the wave ...
Lines starting with "#" are regarded as a comment and are...
*** Options [#yfed3875]
Following options are available:
- -h, --help Print out the usage.
- -i [frequency file], --input [frequency file] Specify t...
- -o [VDOS file], --output [VDOS file] Specify the output...
- --max [max. frequency] Specify the maximum frequency in...
- --min [min. frequency] Specify the minimum frequency in...
- -w [bin width] Specify the bin width for the VDOS plot ...
- -s [smearing width] Specify the standard deviation for ...
- --meV Output VDOS
終了行:
*vdos-simple [#j9c468e1]
vdos-simple is a simple program to calculate a vibrationa...
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 vibratio...
[index #1] [frequency #1]
[index #2] [frequency #2]
[index #3] [frequency #3]
with index given in integer and frequencies, in the wave ...
Lines starting with "#" are regarded as a comment and are...
*** Options [#yfed3875]
Following options are available:
- -h, --help Print out the usage.
- -i [frequency file], --input [frequency file] Specify t...
- -o [VDOS file], --output [VDOS file] Specify the output...
- --max [max. frequency] Specify the maximum frequency in...
- --min [min. frequency] Specify the minimum frequency in...
- -w [bin width] Specify the bin width for the VDOS plot ...
- -s [smearing width] Specify the standard deviation for ...
- --meV Output VDOS
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