--------------------------------------------------------------------------------------------------
Abedalhasan BREIDI
PhD student in Condensed Matter
Université de Metz - Institut de Physique
LABORATOIRE DE PHYSIQUE DES MILIEUX DENSES
Adresse:1 Boulevard Arago- BP 87811
57078 METZ CEDEX 3 - FRANCE
http://www.univ-metz.fr/recherche/labos/lpmd/
Abedalhasan.breidi@univ-metz.fr
----------------------------------------------------------------------------------------------------
Date: Fri, 18 Sep 2009 11:04:13 +0200
From: emmanuel.arras@cea.fr
To: a.breidi@hotmail.com
Subject: Re: [abinit-forum] abinit doesn't recognize cinnabar spacegroup!!!!!!!!!!!
Can you post this discussion on the forum? That could help others in
the same kind of situation.
Regards
Abedalhasan Breidi a écrit :
yes
thank you
--------------------------------------------------------------------------------------------------
Abedalhasan
BREIDI
PhD
student in Condensed Matter
Université
de Metz - Institut de Physique
LABORATOIRE
DE PHYSIQUE DES MILIEUX DENSES
Adresse:1
Boulevard Arago- BP 87811
57078
METZ CEDEX 3 - FRANCE
http://www.univ-metz.fr/recherche/labos/lpmd/
Abedalhasan.breidi@univ-metz.fr
----------------------------------------------------------------------------------------------------
All right. So it seems that 0 0 0.5 shift gives converged results with
less kpoints than 0.5 0.5 0.5 shift. Does it not?
Indeed 30 kpt seems to be ok with 0 0 0.5 shift when 33 kpt with 0.5
0.5 0.5 shift gives worse result.
Moreover, symetries allow denser k mesh with less points with 0 0 0.5
shift.
Is it ok for you?
Date: Thu, 17 Sep 2009 14:30:56 +0200
From: emmanuel.arras@cea.fr
To: a.breidi@hotmail.com
Subject: Re: [abinit-forum] abinit doesn't recognize cinnabar
spacegroup!!!!!!!!!!!
all right, this is ok.
Can you further try
10 10 5
12 12 6
and 1 shift 0 0 0.5
to complete your graph?
Abedalhasan Breidi a écrit :
I tried it the way you told me, for both shifts keeping the
same sampling. The behavior of the energy still suspicious.
see attached the figure and data file.
Best Wishes
--------------------------------------------------------------------------------------------------
Abedalhasan
BREIDI
PhD
student in Condensed Matter
Université
de Metz - Institut de Physique
LABORATOIRE
DE PHYSIQUE DES MILIEUX DENSES
Adresse:1
Boulevard Arago- BP 87811
57078
METZ CEDEX 3 - FRANCE
http://www.univ-metz.fr/recherche/labos/lpmd/
Abedalhasan.breidi@univ-metz.fr
----------------------------------------------------------------------------------------------------
Date: Thu, 17 Sep 2009 09:58:49 +0200
From: emmanuel.arras@cea.fr
To: a.breidi@hotmail.com
Subject: Re: [abinit-forum] abinit doesn't recognize cinnabar
spacegroup!!!!!!!!!!!
I'm glad it worked.
You can use whatever shift you want, the thing is it should converge
faster with 0 0 0.5.
In your case, I'd say the problem is that you have the same sampling
along all directions, whereas the c axis is twice as big as a and b.
Personnally, I'd try convergence with :
2 2 1
4 4 2
6 6 3
8 8 4
and 1 shift 0 0 0.5
you can then compare the same sampling with shift 0.5 0.5 0.5. I'd be
interested in the results.
Good luck.
Abedalhasan Breidi a écrit :
Hello!!
much appreciated.
I've done just what you indicated and everything went O.K.
by the way is it O.K to use for cinnabar (Hex.) this sampling: nshiftk=1
and shiftk 0.5 0.5 0.5
or one is obliged to use this: nshiftk=
1 and shiftk 0.0 0.0 0.5
??
please see enclosed the relevant attachment.
thanks in advance
--------------------------------------------------------------------------------------------------
Abedalhasan
BREIDI
PhD
student in Condensed Matter
Université
de Metz - Institut de Physique
LABORATOIRE
DE PHYSIQUE DES MILIEUX DENSES
Adresse:1
Boulevard Arago- BP 87811
57078
METZ CEDEX 3 - FRANCE
http://www.univ-metz.fr/recherche/labos/lpmd/
Abedalhasan.breidi@univ-metz.fr
----------------------------------------------------------------------------------------------------
Date: Wed, 16 Sep 2009 18:53:19 +0200
From: emmanuel.arras@cea.fr
To: forum@abinit.org
Subject: Re: [abinit-forum] abinit doesn't recognize cinnabar
spacegroup!!!!!!!!!!!
Hi,
First, you cannot use both angdeg and rprim, so you sould get rid of
the second.
Then, the last digits of the third column of your reduded coordinates
ar wrong. You should increase the precision (number of digits) :
0.66666667 -> 0.6666666667 ; 0.33333334 -> 0.3333333333 ; ...
Regards
Abedalhasan Breidi a écrit :
COL118-W2113845ABF09899EA72EFC91E20@phx.gbl">
Dear abinit user,
Aiming to establish the phonon dispersion curves
of ZnSe in cinnabar structure. First I tried to make the K-points
convergence test.
But surprisingly, the code couldn't recognize the cinnabar spacegroup
and instead he gives in the output file :
space group P1 (# 1); Bravais aP (primitive triclinic)
while in fact the cinnabar is of Space
Group: P3221
and No: 154
I am quiet a beginner in using abinit, I welcome any suggestions to
correct my input file (especially the quick ones!!!!)
The outputfile is attached, please see down my input file:
# Crstalline ZnSe_Cinnabar
# Convergence of the total energy w.r.t the number of Kpts.
ndtset 4
#Definition of the unit cell
acell 7.11395 7.11395 16.68497
angdeg 90.00 90.00 120.00
rprim 0.86603 0.00000 0.00000
-0.50000 1.00000 0.00000
0.00000 0.00000 1.00000
#Definition of the atom types
ntypat
2
znucl 30
34
#Definition of the atoms
natom 6
typat 1 1 1 2 2 2
xred
0.47925993 0.00000000 0.66666667
0.00000000 0.47925993 0.33333334
0.52074007 0.52074007 0.00000000
0.48827668 0.00000000 0.16666667
0.00000000 0.48827668 0.83333334
0.51172332 0.51172332 0.50000000
#Definition of the planewave basis set
ecut 6.0
#Deftion of the k-point grids
kptopt
1
nshiftk 1
shiftk 0.0 0.0 0.5
ngkpt1 2 2 2
ngkpt2 4 4 4
ngkpt3 6 6 6
ngkpt4 8 8 8
getwfk
-1
#Definition of the SCF procedure
nstep 40
toldfe 1.0d-6
--------------------------------------------------------------------------------------------------
Abedalhasan
BREIDI
PhD
student in Condensed Matter
Université
de Metz - Institut de Physique
LABORATOIRE
DE PHYSIQUE DES MILIEUX DENSES
Adresse:1
Boulevard Arago- BP 87811
57078
METZ CEDEX 3 - FRANCE
http://www.univ-metz.fr/recherche/labos/lpmd/
Abedalhasan.breidi@univ-metz.fr
----------------------------------------------------------------------------------------------------
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SP2M / INAC
CEA Grenoble
tel : 00 33 (0)4 387 86862
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L_Sim (Laboratoire de Simulation Atomistique)
SP2M / INAC
CEA Grenoble
tel : 00 33 (0)4 387 86862
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L_Sim (Laboratoire de Simulation Atomistique)
SP2M / INAC
CEA Grenoble
tel : 00 33 (0)4 387 86862
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