forum@abinit.org
Subject: The ABINIT Users Mailing List ( CLOSED )
List archive
- From: "张�s" <zhangting1980323@gmail.com>
- To: forum@abinit.org
- Subject: How to perform an el-ph transport calculation with abinit-5.3.4
- Date: Thu, 16 Aug 2007 15:42:48 +0800
- Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=beta; h=received:message-id:date:from:to:subject:in-reply-to:mime-version:content-type:references; b=n4eipN0GgHoHYzOimnmxGaBb8gK7/kJnH9Sqbe33iEVtOxQOq7te0VqR+YvVXh6c6E1t/PyCsw0L8lAjahsXhR6el1jaYje/CxyLsd7qya9O0hmUF6AYR1YTPfEzf9F/5dE+4Af52x9y40M8UORivAHsx8s0AsD0t3agHk9aHeU=
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
Attachment:
telphon_4.in
Description: Binary data
Attachment:
telphon_4.files
Description: Binary data
- How to perform an el-ph transport calculation with abinit-5.3.4, 张�s, 08/16/2007
Archive powered by MHonArc 2.6.16.