forum@abinit.org
Subject: The ABINIT Users Mailing List ( CLOSED )
List archive
- From: Hongyi Zhao <hongyi.zhao@gmail.com>
- To: forum@abinit.org
- Subject: A problem on the using of the parameter *udtset*.
- Date: Tue, 17 Apr 2007 18:30:36 +0800
- Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=beta; h=received:date:from:to:subject:message-id:mime-version:content-type:content-disposition:user-agent; b=K8s6KlVhI+ivzjMu3aMJVvug8XWhBYrZodfLlkW3tszdiNplYxboJ9N/ltr/0bkjEtefRzvXr0We3d1NWuyPlLYrXNaD547vDOcgIURZs08rw5/z7pJtYiKFgUo1eFNdNHMZZCjRx5trt8XBsvxoa/o5bP16BJDV4CuuMaknDUQ=
Hi all,
I've a problem when I do the Abinit's tutorial lesson 4.3 *The
convergence study with respect to both number of k points AND broadening
factor (tsmear).*. The following is my input file:
--------------------------
ndtset 16 udtset 4 4
getwfk -1
ngkpt1? 2 2 2
ngkpt2? 4 4 4
ngkpt3? 6 6 6
ngkpt4? 8 8 8
tsmear?1 0.01
tsmear?2 0.02
tsmear?3 0.03
tsmear?4 0.04
occopt 4
optcell 1
ionmov 3
ntime 10
dilatmx 1.05
ecutsm 0.5
kptopt 1
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
nstep 10
ecut 6.0
ixc 1
ntypat 1
znucl 13
natom 1
toldfe 1.0d-6
typat 1
acell 3*7.60
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
xred 0.0 0.0 0.0
------------------------
I want to know the following two things:
1. If the parameter *udtset* is used, how can I know a
parameter controled by it will be performed in the inner loop or outer
loop. For example, in this case, the ngkpt or the tsmear will be
done in the inner loop and the other in the outer loop?
2. How can I know which parameter should be put into the inner loop or
the outer loop when I use the *udtset* to control them? In my case,
should I use the ngkpt or the tsmear as the inner loop and the other as
the outer loop parameter?
Thanks in advance.
Hongyi Zhao
GnuPG DSA: 0xD108493B
- A problem on the using of the parameter *udtset*., Hongyi Zhao, 04/17/2007
- Re: [abinit-forum] A problem on the using of the parameter *udtset*., Matthieu Verstraete, 04/17/2007
- Re: [abinit-forum] A problem on the using of the parameter *udtset*., Hongyi Zhao, 04/19/2007
- Re: [abinit-forum] A problem on the using of the parameter *udtset*., Matthieu Verstraete, 04/17/2007
Archive powered by MHonArc 2.6.16.