[Pw_forum] phonon at Gamma point
lan haiping
lanhaiping at gmail.com
Thu Aug 24 14:33:18 CEST 2006
Dear Eyvaz :
I just relaxed Anatase TiO2 with *ibrav= 7 , *
then output gave that Only 8 symmetry Operations are found.
According to your mail, this structure should have 16 Symmetry Operations,
so
how can i obtain correct symmetry operations ?
Input file is below , thank you in advance !
*&CONTROL
title = 'TiO2' ,
calculation = 'relax',
verbosity = 'default',
tprnfor = .true.,
outdir = '/home/haiping/tmp/',
prefix = 'tio2-1',
disk_io = 'default',
nstep = 200,
pseudo_dir = '/home/haiping/espresso/pseudo/',
/*
*&SYSTEM
ibrav= 7,
celldm(1)=7.1356,celldm(3)=2.51218,
nat = 6 ,
ntyp = 2 ,
nbnd = 30 ,
ecutwfc = 30.0000000000,
occupations = 'fixed' ,
*
*&ELECTRONS
electron_maxstep = 100,
conv_thr = 1.0e-09,
mixing_mode = 'plain' ,
startingpot = 'atomic' ,
startingwfc = 'atomic' ,
mixing_beta = 0.300000000,
mixing_ndim = 8,
diagonalization = 'david_overlap' ,
diago_david_ndim = 8,
/*
*&IONS
ion_dynamics = 'bfgs',
pot_extrapolation = 'first_order',
wfc_extrapolation = 'first_order',*
*/*
*O 15.999 O.pw91-van_ak.UPF
Ti 47.867 Ti.pw91-nsp-van.UPF
ATOMIC_POSITIONS angstrom
Ti 0.000000000 0.000000000 0.000000000
Ti 0.000000000 1.888000000 2.371500000
O 0.000000000 0.000000000 -1.983097630
O 0.000000000 0.000000000 1.983097630
O 0.000000000 1.888000000 0.387796645
O 0.000000000 1.888000000 4.355203355
K_POINTS automatic
6 6 7 0 0 0
*
*
* On 8/20/06, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
>
> OK, let me hint more.
>
> Anatase has a Pearson symbol tI12 or space group
> I4_1/amd. So, ibrav should be 7, but you have chosen a
> monoclinic lattice, i.e. ibrav=14. The space group has
> 16 symmetry elements, but your choice after correcting
> ecutrho gives only 4 symmetry elements .
>
> Imagine FCC lattice and its conventional basis
> vectors now. According to you now we have to put
> ibrav=4 or 5. But ibrav=2 for FCC lattice.
>
> In addition, I also checked your input file via
> XCrysDen before I replied previously. Yes, there is no
> problem with it, but a figure does not look like
> anatase though you used nonzero ibrav. XcrysDen
> usually replicates atomic positions if ibrav.neq.0.
> For example, if you put ibrav=0 for FCC cell and
> specify conventional CELL_PARAMETERS you will find a
> rhombohedron, but using ibrav=2 and default basis
> vectors you find a cubic cell.
>
> Bests,
> Eyvaz.
>
>
> --- lan haiping <lanhaiping at gmail.com> wrote:
>
> > Dear Eyvaz,
> > Thank you.
> > I checked the strcuture again using XCRYSDEN,
> > and found no problems related to the lattices.
> >
> > Regards,
> >
> > Hai-Ping
> >
> >
> >
> > On 8/20/06, Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> > wrote:
> > >
> > > Hi,
> > >
> > > It seems your lattice choice is not correct.
> > Please
> > > have a look at
> > > http://cst-www.nrl.navy.mil/lattice/struk/c5.html
> > >
> > > Bests,
> > > Eyvaz.
> > >
> > > --- lan haiping <lanhaiping at gmail.com> wrote:
> > >
> > > > Dear All,
> > > > I also have calculated gamma phonon frequencies
> > of
> > > > anatase TiO2 .
> > > > I run ph.x caculation after relaxing the
> > structure,
> > > > but 9 of 18 frequencies
> > > > are minus.
> > > >
> > > > Would you please give me some hints and help?
> > > >
> > > > input settings are below, thank you in advance !
> > > >
> > > > *phonons of TiO2 at Gamma
> > > > &inputph
> > > > tr2_ph=1.0d-14,
> > > > recover=.true.,
> > > > epsil=.true.,
> > > > prefix='tio2',
> > > > fildyn='TiO2-gamma.dyn',
> > > > outdir='/home/haiping/tmp/'
> > > > /
> > > > 0.0 0.0 0.0*
> > > > **
> > > > *Relaxing calculation input :*
> > > > *&CONTROL
> > > > title = 'TiO2' ,
> > > > calculation = 'relax',
> > > > verbosity = 'default',
> > > > tprnfor = .true.,
> > > > outdir = '/home/haiping/tmp/',
> > > > prefix = 'tio2',
> > > > disk_io = 'default',
> > > > nstep = 200,
> > > > pseudo_dir =
> > > > '/home/haiping/espresso/pseudo/',
> > > > /
> > > > &SYSTEM
> > > > ibrav= 14,
> > > >
> > > > celldm(1)=10.2856,celldm(2)=1.0,celldm(3)=1.0,
> > > >
> > > > celldm(4)=-0.759357,celldm(5)=-0.759357,
> > > > celldm(6)=0.518714
> > > > nat = 6 ,
> > > > ntyp = 2 ,
> > > > nbnd = 30 ,
> > > > ecutwfc = 30.0000000000,
> > > > ecutrho = 160.000,
> > > > occupations = 'fixed' ,
> > > > /
> > > >
> > > >
> > > > &ELECTRONS
> > > > electron_maxstep = 100,
> > > > conv_thr = 1.0e-07,
> > > > mixing_mode = 'plain' ,
> > > > startingpot = 'atomic' ,
> > > > startingwfc = 'atomic' ,
> > > > mixing_beta = 0.300000000,
> > > > mixing_ndim = 8,
> > > > diagonalization = 'david_overlap' ,
> > > > diago_david_ndim = 8,
> > > > /
> > > >
> > > > &IONS
> > > > ion_dynamics = 'bfgs',
> > > > pot_extrapolation = 'first_order',
> > > > wfc_extrapolation = 'first_order',
> > > >
> > > > /
> > > >
> > > > ATOMIC_SPECIES
> > > > O 15.999 O.pw91-van_ak.UPF
> > > > Ti 47.867 Ti.pw91-nsp-van.UPF
> > > > ATOMIC_POSITIONS crystal
> > > > Ti 0.00000 0.00000 0.00000
> > > > Ti 0.75000 0.25000 0.50000
> > > > O 0.20800 0.20800 -0.00000
> > > > O 0.95800 0.45800 0.50000
> > > > O 0.54200 0.04200 0.50000
> > > > O 0.79200 0.79200 -0.00000
> > > > K_POINTS automatic
> > > > 6 6 7 0 0 0
> > > >
> > > > *
> > > >
> > > >
> > > > On 8/19/06, Ezad Shojaee
> > <ezadshojaee at hotmail.com>
> > > > wrote:
> > > > >
> > > > > hi
> > > > > i am trying to calculate phonon frequencies at
> > > > gamma point of
> > > > > TiO2(anatase)
> > > > > and i have relaxed the structure enough (i
> > think
> > > > )but performing PH.Xafter
> > > > > scf, 2of 18 frequencies are minus!
> > > > > i want to know that what technical problem do
> > i
> > > > have? does anyone
> > > > > calculate
> > > > > these beore?
> > > > > any suggestion will be appreciated
> > > > >
> > > > >
> > > >
> > >
>
> --- lan haiping <lanhaiping at gmail.com> wrote:
>
> > Dear Eyvaz,
> > Thank you.
> > I checked the strcuture again using XCRYSDEN,
> > and found no problems related to the lattices.
> >
> > Regards,
> >
> > Hai-Ping
> >
> >
> >
> > On 8/20/06, Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> > wrote:
> > >
> > > Hi,
> > >
> > > It seems your lattice choice is not correct.
> > Please
> > > have a look at
> > > http://cst-www.nrl.navy.mil/lattice/struk/c5.html
> > >
> > > Bests,
> > > Eyvaz.
> > >
> > > --- lan haiping <lanhaiping at gmail.com> wrote:
> > >
> > > > Dear All,
> > > > I also have calculated gamma phonon frequencies
> > of
> > > > anatase TiO2 .
> > > > I run ph.x caculation after relaxing the
> > structure,
> > > > but 9 of 18 frequencies
> > > > are minus.
> > > >
> > > > Would you please give me some hints and help?
> > > >
> > > > input settings are below, thank you in advance !
> > > >
> > > > *phonons of TiO2 at Gamma
> > > > &inputph
> > > > tr2_ph=1.0d-14,
> > > > recover=.true.,
> > > > epsil=.true.,
> > > > prefix='tio2',
> > > > fildyn='TiO2-gamma.dyn',
> > > > outdir='/home/haiping/tmp/'
> > > > /
> > > > 0.0 0.0 0.0*
> > > > **
> > > > *Relaxing calculation input :*
> > > > *&CONTROL
> > > > title = 'TiO2' ,
> > > > calculation = 'relax',
> > > > verbosity = 'default',
> > > > tprnfor = .true.,
> > > > outdir = '/home/haiping/tmp/',
> > > > prefix = 'tio2',
> > > > disk_io = 'default',
> > > > nstep = 200,
> > > > pseudo_dir =
> > > > '/home/haiping/espresso/pseudo/',
> > > > /
> > > > &SYSTEM
> > > > ibrav= 14,
> > > >
> > > > celldm(1)=10.2856,celldm(2)=1.0,celldm(3)=1.0,
> > > >
> > > > celldm(4)=-0.759357,celldm(5)=-0.759357,
> > > > celldm(6)=0.518714
> > > > nat = 6 ,
> > > > ntyp = 2 ,
> > > > nbnd = 30 ,
> > > > ecutwfc = 30.0000000000,
> > > > ecutrho = 160.000,
> > > > occupations = 'fixed' ,
> > > > /
> > > >
> > > >
> > > > &ELECTRONS
> > > > electron_maxstep = 100,
> > > > conv_thr = 1.0e-07,
> > > > mixing_mode = 'plain' ,
> > > > startingpot = 'atomic' ,
> > > > startingwfc = 'atomic' ,
> > > > mixing_beta = 0.300000000,
> > > > mixing_ndim = 8,
> > > > diagonalization = 'david_overlap' ,
> > > > diago_david_ndim = 8,
> > > > /
> > > >
> > > > &IONS
> > > > ion_dynamics = 'bfgs',
> > > > pot_extrapolation = 'first_order',
> > > > wfc_extrapolation = 'first_order',
> > > >
> > > > /
> > > >
> > > > ATOMIC_SPECIES
> > > > O 15.999 O.pw91-van_ak.UPF
> > > > Ti 47.867 Ti.pw91-nsp-van.UPF
> > > > ATOMIC_POSITIONS crystal
> > > > Ti 0.00000 0.00000 0.00000
> > > > Ti 0.75000 0.25000 0.50000
> > > > O 0.20800 0.20800 -0.00000
> > > > O 0.95800 0.45800 0.50000
> > > > O 0.54200 0.04200 0.50000
> > > > O 0.79200 0.79200 -0.00000
> > > > K_POINTS automatic
> > > > 6 6 7 0 0 0
> > > >
> > > > *
> > > >
> > > >
> > > > On 8/19/06, Ezad Shojaee
> > <ezadshojaee at hotmail.com>
> > > > wrote:
> > > > >
> > > > > hi
> > > > > i am trying to calculate phonon frequencies at
> > > > gamma point of
> > > > > TiO2(anatase)
> > > > > and i have relaxed the structure enough (i
> > think
> > > > )but performing PH.Xafter
> > > > > scf, 2of 18 frequencies are minus!
> > > > > i want to know that what technical problem do
> > i
> > > > have? does anyone
> > > > > calculate
> > > > > these beore?
> > > > > any suggestion will be appreciated
> > > > >
> > > > >
> > > >
> > >
> >
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