The input file and resuts as shown follow:
input file:
GaN G point phonon
&inputph
tr2_ph=1.0d-14,
prefix='GaN',
epsil=.true.,
amass(1)=14.0037,
amass(2)=69.723,
outdir='./tempdir/',
fildyn='GaN.dynG',
/
0.0 0.0 0.0
The results:
**************************************************************************
freq ( 1) = -37.374010 [THz] = -1246.662771 [cm-1]
freq ( 2) = -37.097882 [THz] = -1237.452154 [cm-1]
freq ( 3) = -36.243849 [THz] = -1208.964660 [cm-1]
freq ( 4) = -27.145266 [THz] = -905.468612 [cm-1]
freq ( 5) = -6.773759 [THz] = -225.948270 [cm-1]
freq ( 6) = -0.510448 [THz] = -17.026703 [cm-1]
freq ( 7) = 0.368416 [THz] = 12.289036 [cm-1]
freq ( 8) = 0.600643 [THz] = 20.035301 [cm-1]
freq ( 9) = 4.488708 [THz] = 149.727175 [cm-1]
freq ( 10) = 25.963394 [THz] = 866.045613 [cm-1]
freq ( 11) = 89.714931 [THz] = 2992.567990 [cm-1]
freq ( 12) = 91.148214 [THz] = 3040.377161 [cm-1]
**************************************************************************
At 2015-01-09 14:17:44, "于海林" <[email protected]> wrote:
Dear all,
I have calculated the phonon of GaN at G point. The input file and the results
as shown follow. But the phonon results is obviously inaccuracy. How to improve
the precision of phonon calculation? Thanks in advance.
Best Regard!
Yu Hailin
College of Physics & Electronic Enginerring,
Changshu Institute of Technology
China
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