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Can I use the parameter *tolmxf* without using *toldff* simultaneously in doint the structure relaxation?
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- From: Hongyi Zhao <hongyi.zhao@gmail.com>
- To: forum@abinit.org
- Subject: Can I use the parameter *tolmxf* without using *toldff* simultaneously in doint the structure relaxation?
- Date: Tue, 17 Apr 2007 01:05:06 +0800
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Hi all,
Now, I do a structure relaxation of H_2 molecular in order to find its
optimum interatomic distance, the following its my input file:
-----------
ionmov 3
ntime 10
tolmxf 5.0d-4
xcart -0.7 0.0 0.0
0.7 0.0 0.0
toldff 5.0d-5
nband 1
acell 10 10 10
ntypat 1
znucl 1
natom 2
typat 1 1
ecut 10.0
nkpt 1
nstep 10
diemac 1.0
diemix 0.5
-----------
My question is: can i only use the parameter *tolmxf* without the
parameter *toldff* to do this thing?
Thanks in advance.
---
Hongyi Zhao
GnuPG DSA: 0xD108493B
- Can I use the parameter *tolmxf* without using *toldff* simultaneously in doint the structure relaxation?, Hongyi Zhao, 04/16/2007
- Re: [abinit-forum] Can I use the parameter *tolmxf* without using *toldff* simultaneously in doint the structure relaxation?, Anglade Pierre-Matthieu, 04/16/2007
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