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["zyg" <zhengyg@126.com>]

Hi Zhang Ting,

 

The current version of ANADDB has some problems (I think) to compute the transport properties.

 

Following my previous post (Different nkpt), you will find that the telphon_4.files should be modified to:

 

telphon_4.in

telphon_4.out

telphon_2o.ddb.out

moldyn

telphon_3o.GKK.bin

telphon_4.ep

temp.in                                             # --> added

 

and the file temp.in looks like:

 

telphon_1o_DS3_1WF1

telphon_1o_DS4_1WF2

telphon_1o_DS5_1WF3

telphon_1o_DS1_WFK

 

 

Yonggang

 

Department of Engineering Mechanics

Dalian Uiversity of Technology

 

在2007-08-16，"张�s" <zhangting1980323@gmail.com> 写道：
> Dear abinit users:
>
>       I've noticed that abinit-5.3.4 can calculate transport properties due to el-ph interaciton, with ifltransport=1 in anaddb input file. But when I set the flag ifltransport=1, the anaddb code give out such error messages: 
> ==================================================================
>       get_all_gkq : out of read_gkk
>
>  get_all_gkq : calling complete_gkk to complete
>  gkk matrices for other qpoints on the full grid
>
>  get_all_gkq : out of complete_gkk
>  SIZES         9216
>  reading of electronic velocities
>  enter read_el_veloc
>  Please, give the name of the data file for transport properties...
> forrtl: severe (24): end-of-file during read, unit 5, file stdin 
> Image              PC                Routine            Line        Source
>
> anaddb             0000000000598E7A  Unknown               Unknown  Unknown
> anaddb             00000000005971DE  Unknown               Unknown  Unknown 
> anaddb             000000000057A228  Unknown               Unknown  Unknown
> anaddb             0000000000543479  Unknown               Unknown  Unknown
> anaddb             00000000005439FF  Unknown               Unknown  Unknown 
> anaddb             000000000055D6EA  Unknown               Unknown  Unknown
> ================================================================
>
>       It seems that the error is because the lack of some files describing transport properties. But I can't find any sample or explanation of this file in both tutorials and test input files. Has anyone successfully performed such an el-ph induced transport calculation? and can you show me an example of the mentioned "data file for transport properties" and where to put its name in the files file? Thanks!
>       My input files are attached, which are modified from telphon_4.files and telphon_4.in in tutorial, just adding the keyword " ifltransport=1", and will give error messages. 
>
>
>                                                                                               Zhang Ting
>                                                                                               Dep. of Electronics 
>                                                                                               Pdking Univ.
>                                                                                               Aug 16th, 2007

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