[Pw_forum] Anatase primitive cell:Reg

[Mike Atambo]

Suresh,  your cell  definition seems off to me,  (8 atoms, i use 12 atoms
for anatase, ) where did you get the cif file? and would you mind posting
that?
here is something posted in the forum in the past by Paolo:
http://qe-forge.org/pipermail/pw_forum/2015-November/108374.html

 &control
    calculation = 'relax'
    restart_mode='from_scratch',
    pseudo_dir = './',
    outdir='./tmp/',
 /
 &system
    ibrav= 6, celldm(1) = 7.19856, celldm(3) = 2.54638,
    nat= 12, ntyp= 2,
    ecutwfc =25.0,
    ecutrho =150.,
    occupations='smearing',degauss=0.01 ,
    nspin=1,
 /
 &electrons
    mixing_mode = 'plain'
    mixing_beta = 0.4
    conv_thr =  1.0d-9
 /
 &ions
 /
ATOMIC_SPECIES
 Ti   47.900    Ti12_pbe.van.UPF
 O    15.999    O_pbe.van.UPF
ATOMIC_POSITIONS {crystal}
Ti   0.0000  0.0000  0.0000
Ti   0.0000  0.5000  0.2500
Ti   0.5000  0.5000  0.5000
Ti   0.5000  1.0000  0.7500
 O   0.0000  0.0000  0.2066
 O   0.0000  0.0000 -0.2066
 O   0.0000  0.5000  0.4566
 O   0.0000  0.5000  0.0434
 O   0.5000  0.5000  0.7066
 O   0.5000  0.5000  0.2934
 O   0.5000  1.0000  0.9566
 O   0.5000  1.0000  0.5434
K_POINTS {automatic}
4, 4, 2, 1, 1, 1

its an input with ibrav 6 though, not 7.

The original thread is here if you care to follow:
http://qe-forge.org/pipermail/pw_forum/2015-November/108374.html
And please do make use of the search engine here:
http://www.mail-archive.com/pw_forum@pwscf.org/


On Fri, Feb 12, 2016 at 8:27 AM Suresh A <suresh2007pgp19 at gmail.com> wrote:

> Dear All,
>            I tried to get band strucuture for anatase primitive cell, but
> the band structure was wrong when compared to previous work. I got the
> following file using cif2cell program.
>  &CONTROL
>                   title = 'TiO2' ,
>             calculation = 'scf',
>                  outdir ='/home/suresh/Desktop/prim/tmp/',
>                  prefix = 'anatase',
>              pseudo_dir = '/home/suresh/Desktop/prim/',
>                    tstress = .true. ,
>                      tprnfor = .true. ,
>
>  /
>
>  &SYSTEM
>                   ibrav = 0,
>                       A =    3.78450
>                     nat = 6 ,
>                    ntyp = 2 ,
>                 ecutwfc = 80 ,
> ecutrho = 500
>
>
>
>  /
>
>  &ELECTRONS
>
>
>
>  /
> CELL_PARAMETERS {alat}
>   1.000000000000000   0.000000000000000   0.000000000000000
>   0.000000000000000   1.000000000000000   0.000000000000000
>   0.500000000000000   0.500000000000000   1.257008851895891
> ATOMIC_SPECIES
>  Ti   47.86700  Ti.pz-mt_fhi.UPF
>    O   15.99940  O.pz-mt_fhi.UPF
> ATOMIC_POSITIONS {crystal}
> Ti   0.000000000000000   0.000000000000000   0.000000000000000
> Ti   0.750000000000000   0.250000000000000   0.500000000000000
>  O   0.792000000000000   0.792000000000000   0.416000000000000
>  O   0.542000000000000   0.042000000000000   0.916000000000000
>  O   0.958000000000000   0.458000000000000   0.084000000000000
>  O   0.208000000000000   0.208000000000000   0.584000000000000
> K_POINTS automatic
> 4 4 2 0 0 0
> is this file is correct? And can someone post here anatase primitive cell
> input file with ibrav=7.
>
>  Thanks in advance
>                   With Regards,
> A.Suresh,
> Research Scholar,
> Madurai Kamaraj University,
> Madurai.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160212/aa426cb9/attachment.html>