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- From: lfe11@yahoo.com.tw
- To: forum@abinit.org
- Subject: about absorption spectrum of Ag2 cluster
- Date: Thu, 9 Jun 2005 04:42:48 +0200
Dear all users:
I want to find the absorption spectrum of Ag2 cluster by abinit.I have
some problem about my result.
First,according to the paper(K.Yabana,physical review A,vol 60,3809,1999)
,the absorption peaks should be found at 3.0 ev and 4.7ev.But I can't find
the absorption spectrum at low frequency in my outpur file.I refered to the
file(~/Test_v3/t55.in).What should I do ?
Second,if I change the variable ixc=1 to ixc=21,I can find the
absorption spectrum at low frequency.But the result is so different from the
result in the paper(K.Yabana,physical review A,vol 60,3809,1999).I used the
pseudopotential-47ag.pspnc in my job,in the file,the variable pspxc is
setting to 1.Can I use ixc=21 with the pseudopotential-47ag.pspnc?or what
should I do?
My input file is showed below.Thanks for your help.
Henry Chen
===============================================================================
###TDDFT of Ag2 cluster system : Computation of excited states
ndtset 2
#DATASET 1 SCF
iscf1 5
nband1 11
prtden11
tolwfr1 1.0d-15
#DATASET 2 TDDFT
getden2 1
tolwfr2 1.0d-9
iscf2 -1
getwfk2 1
nband2 25
#Common
occopt 4
tsmear 0.04
acell 3*10.0
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
kpt 3*0.0
nkpt 1
ngkpt 8 8 8
ecut 20.0
ixc 21
localrdwf 1
natom 2
ntypat 1
typat 2*1
nstep 25
toldfe 1.0d-6
xcart 2.499286396 5.0 5.0
7.500713605 5.0 5.0
znucl 47
- about absorption spectrum of Ag2 cluster, lfe11, 06/09/2005
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