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[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Henry Chen, (and this is valid for other scientists asking  
questions on the forum mailing list)

Could always send your COMPLETE input file ? Your file below is  
incomplete.
And ALWAYS join the relevant part of the output files.
Do not forget that your mail is sent to many hundred persons, and that
if one has to ask you over and over again more information,
the mailing list is even more crowded. Allow the others be efficient,
by doing the right thing from the very start.

Xavier

On 16 Mar 2006, at 10:10, lfe11@yahoo.com.tw wrote:

> 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
>
> .
> .
> .