[xcrysden] Anatase primitive cell: Regarding

[Gavin Abo]

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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