[xcrysden] XCrySDen Digest, Vol 95, Issue 2

[Muthu V]

i think the exact problem is to get primitive cell view.  for that we have
to use primitive lattice vectors with natm=6.  this is easily done with
ibrave=0 then define your primitive lattice. moreover the conversion from
angstrom to crystal should be done as explained below

http://qe-forge.org/pipermail/pw_forum/2014-September/105143.html

Thank you


*---------------------------------------------*




*​Muthu V​Sri Paramakalyani college,Alwarkruichi,
India​---------------------------------------------*

On Mon, Jan 18, 2016 at 12:05 PM, <xcrysden-request at democritos.it> wrote:

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> Today's Topics:
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>    1. Re: Anatase primitive cell: Regarding (Gavin Abo)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sun, 17 Jan 2016 18:09:25 -0700
> From: Gavin Abo <gsabo at crimson.ua.edu>
> Subject: Re: [xcrysden] Anatase primitive cell: Regarding
> To: xcrysden at democritos.it
> Message-ID: <569C3B45.5010601 at crimson.ua.edu>
> Content-Type: text/plain; charset="windows-1252"
>
> Regarding Inputfile 1, keep in mind that you might have to increase the
> precision of the atomic positions as described in the post at the
> following link:
>
> http://qe-forge.org/pipermail/pw_forum/2006-August/079340.html
>
> Regarding Inputfile 2, it seems like you can get XCrySDen to show the
> same structure as Inputfile 1 if you change ibrav from 7 to 6, nat from
> 6 to 12, and add the atomic positions for the other 6 atoms (for a total
> of 12 atoms) in Inputfile 2.  Refer to the anatase.in file attached at
> the bottom of the post at the following link:
>
> https://www.mail-archive.com/pw_forum@pwscf.org/msg27155.html
>
> On 1/15/2016 11:48 PM, Suresh A wrote:
> > Dear Friends,
> >                   I have prepared primitive cell input file for
> > quantum espresso.I have included those files below. The problem is
> > XCRYSDEN shows two different structure for a same file where one is in
> > crystal coordinates and other one in angstrom.
> >
> > Inputfile number 1: This file shows correct strucutre in XCRYSDEN
> >
> >
> >  &CONTROL
> >                   title = 'TiO2' ,
> >             calculation = 'scf',
> >                  outdir ='$TMP_DIR/'
> >                  prefix = 'anatase',
> >              pseudo_dir = '$PSEUDO_DIR/',
> >  /
> >
> >  &SYSTEM
> >                   ibrav = 7,
> >               celldm(1) = 7.1356,
> >               celldm(3) = 2.51218,
> >                     nat = 6 ,
> >                    ntyp = 2 ,
> >                 ecutwfc = 30.0000000000 ,
> >                 ecutrho = 300,
> >
> >
> >  /
> >
> >  &ELECTRONS
> >
> >                conv_thr = 1.0d-09,
> >
> >  /
> > ATOMIC_SPECIES
> >  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
> >  4 4 4  0 0 0
> >
> >
> > /Inputfile number 2:
> >  &CONTROL
> >                        title = 'anatase' ,
> >                  calculation = 'scf' ,
> >                 restart_mode = 'from_scratch' ,
> >                   pseudo_dir = '/home/suresh/GN2/',
> >                       outdir ='/home/suresh/Desktop/primitivecell/tmp/',
> >                       prefix = 'anatase' ,
> >                      tstress = .true. ,
> >                      tprnfor = .true. ,
> >
> >
> >
> >  /
> >  &SYSTEM
> >                        ibrav = 7,
> >                    celldm(1) = 7.153,
> >                    celldm(3) = 2.513,
> >                          nat = 6,
> >                         ntyp = 2,
> >                      ecutwfc = 60 ,
> >             exxdiv_treatment = 'none' ,
> >
> >
> >
> >  /
> >  &ELECTRONS
> >
> >
> >  /
> >  &IONS
> >
> >
> >  /
> >  &CELL
> >
> >
> >
> >  /
> > ATOMIC_SPECIES
> >    Ti   47.86700  Ti.pz-mt_fhi.UPF
> >     O   15.99940  O.pz-mt_fhi.UPF
> > ATOMIC_POSITIONS (crystal)
> > Ti      0.0000000   0.0000000   0.0000000
> > Ti      0.0000000   0.5000000   0.2500000
> > O       0.0000000   0.0000000   0.2080000
> > O       0.0000000   0.0000000  -0.208000
> > O       0.0000000   0.5000000   0.4580000
> > O       0.0000000   0.5000000  -0.042000
> > K_POINTS automatic
> > 4 4 2 1 1 1
> >
> > /
> > /Will you please pointout where the problem i?
> > /
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> > With Regards,
> > A.Suresh,
> > Research Scholar,
> > Madurai Kamaraj University,
> > Madurai.
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