scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Trivial 

LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4986 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
paulatto 2008-06-16 12:15:59 +00:00
parent 3e793610d7
commit 834fa5e4f7
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
examples/example09/README
View File

@ -16,7 +16,7 @@ of a molecule (SiH4). phcg.x can calculate only phonon modes at q=0, only if
produced by pw.x with Gamma-specific algorithms. produced by pw.x with Gamma-specific algorithms.
2) make a phonon calculation for the Gamma point. 2) make a phonon calculation for the Gamma point.
(input=sih4.nm.in, output=sih4.nm.in) (input=sih4.nm.in, output=sih4.nm.out)
Note that the calculation is not intended to be a good one, Note that the calculation is not intended to be a good one,
but just a test one! Rotation modes have negative frequencies. but just a test one! Rotation modes have negative frequencies.
This is a consequence of the supercell approach. Translational This is a consequence of the supercell approach. Translational
@ -26,4 +26,4 @@ of a molecule (SiH4). phcg.x can calculate only phonon modes at q=0, only if
3) calculate the IR cross section (input=sih4.dyn.in, output=sih4.dyn.out). 3) calculate the IR cross section (input=sih4.dyn.in, output=sih4.dyn.out).
By applying the appropriate ASR for molecules (option asr='zero-dim') By applying the appropriate ASR for molecules (option asr='zero-dim')
the rotational modes are forced to have zero frequency as well. the rotational modes are forced to have zero frequency as well.