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  • From: lfe11@yahoo.com.tw
  • To: forum@abinit.org
  • Subject: about pseudopotential
  • Date: Thu, 16 Jun 2005 10:25:06 +0200

Dear all users:

I consult the file(~/Test_v3/t55.in) to find the absorption spectrum
of Ag2 cluster by abinit.
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
getden 1
tolwfr 1.0d-9
iscf -1
getwfk 1
nband 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 pseudopotential, lfe11, 06/16/2005

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