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- From: mmikami@rc.m-kagaku.co.jp
- To: forum@abinit.org
- Subject: Re: [abinit-forum] About DOS
- Date: Tue, 9 Dec 2003 14:40:07 +0900
Hello, sorry for the multiple e-mail, but just one more comment:
To find test cases for your case, it may be a good idea to try
grep "prtdos" Test_*/* | grep 2
grep "prtdos" Test_*/* | grep 3
etc., at ~ABINIT. The following cases are test samples
related to the tetrahedron method:
Test_v3/t46.in, Test_v4/t35.in, Test_v4/t38.in
They can be found from "Libraries of Input Files":
http://www.abinit.org/ABINIT/Infos/Tests/
You might want to try them before BaTiO3 ...
(NB: this is an application of one of the FAQ :
"How to find relevant documents for my questions ?"
http://www.abinit.org/ABINIT/Infos/FAQ.htm#find_doc)
Good continuation,
Masayoshi
On 2003.12.9, at 11:41 Asia/Tokyo, mmikami@rc.m-kagaku.co.jp wrote:
Hello,
It might be a good idea to try to search related posts
in the forum ML archive, before posting questions ...
http://www.abinit.org/wws/arcsearch_form/forum/
By selecting all months in "Extend search field" and setting
relevant keywords (e.g. tetrahedron), you will find many posts
related to the "tetrahedron" method. Your will like to follow :
http://www.abinit.org/wws/arc/forum/2003-10/msg00019.html
(Of course, many sets of nkpt should be tested for convergence)
In passing, if your oxygen pseudopotentials are the same
-- usually only one kind of pseudopotential will be prepared
for one element --, you may want to modify some inputs:
ntypat 3
typat 1 2 3*3
and your "bat" file would be :
batio.in
batio.out
batioi
batioo
batiotmp
56ba.psp
22ti.psp
8o.psp
One more suggestion: "ecut 20" might be not sufficient,
although the parameter depends on pseudopotentials.
See also, http://www.abinit.org/ABINIT/Infos/FAQ.htm#PP_DB
in particular, ~ABINIT/Infos/Psp_infos/psp1.data :
Ti may need 3s, 3p for valence, so that higher ecut will be needed ...
(NB: Ba may need so-called "core-correction".)
Good continuation,
Masayoshi
On 2003.12.9, at 11:06 Asia/Tokyo, Acjldjk Lo wrote:
Dear all
I am the new comer, and try to test the ab-initio software.
But I cannot get DOS-file, although I set prtdos=2.
My input file is batio.bat:
batio.in
batio.out
batioi
batioo
batiotmp
56ba.psp
22ti.psp
8o.psp
8o.psp
And the batio.in is:
acell 7.548510 7.548510 7.622480
ntypat 4
rprim 1 0 0
0 1 0
0 0 1
znucl 56 22 8 8
natom 5
typat 1 2 3 4 4
xred 0.0 0.0 0.0
0.5 0.5 0.5
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
xc 1
ecut 20
nstep 20
toldfe 1.0d-6
diemac 9.0
prtdos 2
dosdeltae 0.001
prtden 1
After I type "abinis <batio.bat >log"
I get following files:
../ 22ti.psp 5dos.dat batio.bat batio.out batioo_WFK
.../ 56ba.psp 8o.psp batio.in batioo_DEN log
No DOS-file. The prtdos=2 not work. Who can tell me why?
Thank you
Lo
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- About DOS, Acjldjk Lo, 12/09/2003
- Re: [abinit-forum] About DOS, mmikami, 12/09/2003
- Re: [abinit-forum] About DOS, mmikami, 12/09/2003
- Re: [abinit-forum] About DOS, mmikami, 12/09/2003
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