[Pw_forum] phonon at Gamma point

lan haiping lanhaiping at gmail.com
Mon Aug 21 14:48:46 CEST 2006


Thank you  , Eyvaz.
 I still have a confusion : why does the modified ecutrho  affect the
system's symmetry ?

Regards

Hai-Ping

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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