Dear Paolo
Thank you for your advice!
> -18 cm^-1 without Acoustic Sum Rule? it seems to me in an acceptable range
of values, not that big.
For matdyn.x run, I imposed asr = crystal (I also tried [asr = simple] but,
result seems almost same).
>for instance:20 20 1 for k-points, 5 5 1 for phonon wavevectors
I tried this this suggestion.
As you expect, I got much better result at Gamma point.
However I got another negative frequency at another q-point. Is this still in
an acceptable range even not in Gamma point especially for calculating
electron-phonon calculation?
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -0.171567 [THz] = -5.722871 [cm-1]
freq ( 2) = -0.171567 [THz] = -5.722871 [cm-1]
freq ( 3) = 0.278781 [THz] = 9.299146 [cm-1]
freq ( 4) = 3.507583 [THz] = 117.000379 [cm-1]
freq ( 5) = 5.465255 [THz] = 182.301285 [cm-1]
freq ( 6) = 5.465255 [THz] = 182.301285 [cm-1]
**************************************************************************
q = ( 0.200000000 0.346410162 0.000000000 )
**************************************************************************
freq ( 1) = -0.237381 [THz] = -7.918166 [cm-1]
freq ( 2) = 1.182943 [THz] = 39.458728 [cm-1]
freq ( 3) = 1.276759 [THz] = 42.588083 [cm-1]
freq ( 4) = 3.284295 [THz] = 109.552288 [cm-1]
freq ( 5) = 4.845127 [THz] = 161.616026 [cm-1]
freq ( 6) = 5.169150 [THz] = 172.424283 [cm-1]
**************************************************************************
=======q2r.x=======
&input
fildyn='stanene.dyn', zasr='crystal', flfrc='stanene.551.fc'
/
=======matdyn.x=======
&input
asr='simple', amass(1)=118.710,
flfrc='stanene.551.fc', flfrq='stanene.freq',la2F=.false., dos=.false.,
asr='crystal'
/
151
0 0 0 50
Yuma
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