[Pw_forum] Different behavior in relax tasks (Marino Vetuschi Zuccolini)
Marino Vetuschi Zuccolini
zucco at dipteris.unige.it
Thu Oct 11 10:52:04 CEST 2007
Hi Cesar,
> Hi Marino,
>
> please, send your input file.
here the two simple input files I try to use to simulate the
displacement of the Oxygen in ringwoodite mimicking your very recent
paper (L. Li,1 R. M. Wentzcovitch, D.J. Weidner, and Cesar R. S. Da
Silva - JGR 112, B05206, doi:10.1029/2006JB004546, 2007). The
parameters for sensitive variables are far from the good values but
the result I obtain now are deriving probably from a misusing of the
available options.
All suggestion are welcomed,
m.
&control
calculation='vc-relax'
restart_mode='from_scratch',
disk_io = 'minimal',
tprnfor = .true.,
tstress = .true.,
prefix='ringwoodite.opt',
pseudo_dir = '/sh/PWSCF_pseudo',
outdir='./tmp/',
verbosity = 'high',
/
&system
ibrav=2,
celldm(1)=15.9251789,
nat=3,
ntyp=3,
nspin= 1,
ecutwfc = 70.0,
ecutrho = 280.0,
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
&IONS
tempw = 300.,
/
&CELL
cell_dynamics = 'damp-w' ,
press = 0.0 ,
wmass = 0.01 ,
/
ATOMIC_SPECIES
Mg 24.305 Mg.pz-n-vbc.UPF
O 15.999 O.pz-mt.UPF
Si 28.085 Si.pz-vbc.UPF
ATOMIC_POSITIONS crystal
Si 0.12500 0.12500 0.12500 0 0 0
Mg 0.50000 0.50000 0.50000 0 0 0
O 0.24410 0.24410 0.24410
K_POINTS automatic
4 4 4 0.5 0.5 0.5
&control
calculation='relax'
restart_mode='from_scratch',
disk_io = 'minimal',
tprnfor = .true.,
tstress = .true.,
prefix='ringwoodite.opt',
pseudo_dir = '/sh/PWSCF_pseudo',
outdir='./tmp/',
verbosity = 'high',
/
&system
ibrav=2,
celldm(1)=15.9251789,
nat=3,
ntyp=3,
nspin= 1,
ecutwfc = 70.0,
ecutrho = 280.0,
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
&IONS
tempw = 300.,
/
ATOMIC_SPECIES
Mg 24.305 Mg.pz-n-vbc.UPF
O 15.999 O.pz-mt.UPF
Si 28.085 Si.pz-vbc.UPF
ATOMIC_POSITIONS crystal
Si 0.12500 0.12500 0.12500 0 0 0
Mg 0.50000 0.50000 0.50000 0 0 0
O 0.24410 0.24410 0.24410
K_POINTS gamma
On 11 Oct 2007, at 1:03, Cesar R.S. da Silva wrote:
>
>
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*******************************************************
Marino Vetuschi Zuccolini
zucco at dipteris.unige.it
Researcher / Geochemist
Laboratory of Geochemistry
DIPartimento per lo studio della TErra e delle sue RISorse -
Università di Genova
Tel. ++39 010 3538136 Fax. ++39 010 352169
Corso Europa 26, 16132 - Genova - Italy
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