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Re: Re: [abinit-forum] About the Convergence of metallic clusters

From: lfe11@yahoo.com.tw
To: forum@abinit.org
Subject: Re: Re: [abinit-forum] About the Convergence of metallic clusters
Date: Thu, 16 Mar 2006 10:10:46 +0100

My input file for TDDFT is showed below,the acell is set to 20 bohr.
I find an information said that it need a big supercell for finite system.
Is it(20 bohr) big enough for a ag8 cluster ?

======================================================
###TDDFT of Ag cluster system : Computation of excited states

ndtset 2

#DATASET 1 SCF
occopt1 3
tsmear1 0.04
iscf15
nband1 44
prtden1 1
tolwfr1 1.0d-15

#DATASET 2 TDDFT
getden 1
tolwfr 1.0d-15
iscf -1
getwfk 1
nband 100

#Common
acell 3*20.0
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
ecut 30.0
ixc 7

localrdwf 1
boxcenter 3*0.5
td_maxene 0.3
diemac 1.5
diemix 0.5
nline 30
nstep 200

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Re: Re: [abinit-forum] About the Convergence of metallic clusters, lfe11, 03/16/2006
- Re: Re: [abinit-forum] About the Convergence of metallic clusters, Anglade Pierre-Matthieu, 03/16/2006
- Re: [abinit-forum] About the Convergence of metallic clusters, Xavier Gonze, 03/16/2006
  - Re: [abinit-forum] About the Convergence of metallic clusters, Nuno A. G. Bandeira, 03/16/2006
    - Use of Forum mailing list / Netiquette, Xavier Gonze, 03/16/2006
      - Re: [abinit-forum] Use of Forum mailing list / Netiquette, Nuno A. G. Bandeira, 03/16/2006
        
        Re: [abinit-forum] Use of Forum mailing list / Netiquette, Xavier Gonze, 03/16/2006