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- From: <hichem.bouderba@gmail.com>
- To: forum@abinit.org
- Subject: Re: Re: [abinit-forum] warning in structural optimisation ?
- Date: Tue, 11 Aug 2009 10:56:49 +0200 (CEST)
hi,
I am just performing a simple PAW optimization of BCC Calcium.
here the input file:
ixc 7
optcell 1
ionmov 3
ntime 20
dilatmx 1.05
ecutsm 0.5
acell 3*8.01
rprim
-0.5 0.5 0.5
0.5 -0.5 0.5
0.5 0.5 -0.5
ntypat 1
znucl 20
natom 1
typat 1
xred
0.0 0.0 0.0
occopt 4
nband 11
tsmear 0.005
ecut 18.0
pawecutdg 60
kptopt 1
ngkpt 10 10 10
nshiftk 2
shiftk
0.25 0.25 0.25
-0.25 -0.25 -0.25
nstep 20
toldfe 1.0d-12
note that with FCC structure I've no problem.
- [abinit-forum] warning in structural optimisation ?, hichem.bouderba, 08/09/2009
- Re: [abinit-forum] warning in structural optimisation ?, Emmanuel Arras, 08/10/2009
- Re: Re: [abinit-forum] warning in structural optimisation ?, hichem.bouderba, 08/11/2009
- Re: [abinit-forum] warning in structural optimisation ?, Emmanuel Arras, 08/11/2009
- Re: [abinit-forum] warning in structural optimisation ?, hichem bouderba, 08/12/2009
- Re: [abinit-forum] warning in structural optimisation ?, Emmanuel Arras, 08/12/2009
- Re: [abinit-forum] warning in structural optimisation ?, hichem bouderba, 08/13/2009
- Re: [abinit-forum] warning in structural optimisation ?, Emmanuel Arras, 08/12/2009
- Re: [abinit-forum] warning in structural optimisation ?, hichem bouderba, 08/12/2009
- Re: [abinit-forum] warning in structural optimisation ?, Emmanuel Arras, 08/11/2009
- Re: Re: [abinit-forum] warning in structural optimisation ?, hichem.bouderba, 08/11/2009
- Re: [abinit-forum] warning in structural optimisation ?, Emmanuel Arras, 08/10/2009
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