[Pw_forum] anatase errors
Safa Alzaim
safa.alzaim at gmail.com
Sat Nov 7 00:16:10 CET 2015
Many thanks, Giovanni, for your explanation. Unfortunately, I am still
getting errors. What could be the issue with the code below? I've checked
all the values.
Thanks,
Safa
&CONTROL
title = anatase1 ,
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
wf_collect = .true. ,
outdir = '/home/osboxes/qe/PWgui-5.2.1/' ,
wfcdir = '/home/osboxes/qe/PWgui-5.2.1/' ,
pseudo_dir = '/home/osboxes/qe/mypseudo/' ,
prefix = 'anatasetry1' ,
/
&SYSTEM
ibrav = 7,
A = 3.73 ,
C = 9.37 ,
nat = 6,
ntyp = 2,
ecutwfc = 40 ,
ecutrho = 320 ,
/
&ELECTRONS
conv_thr = 1.0d-8 ,
mixing_mode = 'plain' ,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
Ti 46.86700 Ti.blyp-sp-hgh.UPF
O 15.99400 O.blyp-hgh.UPF
ATOMIC_POSITIONS crystal
Ti 0.000000000 0.000000000 0.000000000
Ti 0.000000000 0.500000000 0.250000000
O 0.000000000 0.000000000 0.208000000
O 0.000000000 0.000000000 -0.208000000
O 0.000000000 0.500000000 0.458000000
O 0.000000000 0.500000000 0.292000000
K_POINTS automatic
2 2 1 1 1 1
On Thu, Nov 5, 2015 at 9:00 AM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:
> Dear Safa,
>
> the errors you get is because you input the TiO2 anatase primitive unit
> cell, but include also periodic replicas of some atoms, that means that as
> the scf cycle starts, some atoms overlap and it will never converge!
>
> For example:
> Ti 0.000000000 0.000000000 0.000000000
> and
> Ti 3.730000000 0.000000000 0.000000000
> are obtained one from the other through a lattice translation (a,0,0) and
> so they cannot be included both in the ATOMIC_POSITIONS card if the A and C
> parameters specify the crystal primitive cell.
>
> If you want to use the cif file with VESTA, before exporting the xyz
> coordinates you must be sure that only the atoms in the primitive cell are
> shown. However, you can also look through lot of papers published
> on TiO2 anatase and related systems. If you do so, you discover that the
> unit cell contains two TiO units with Ti ions at 0,0,0 and (0, 1/2 , 1/4)
> and O ions at (0,0,u), (0,0,-u), (0,1/2 ,u+1/4 ) and (0,1/2 , 1/2-u) with
> u=0.208.
> This coordinates are in crystal units.
>
>
> Giovanni
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
> > On 05 Nov 2015, at 02:43, Safa Alzaim <safa.alzaim at gmail.com> wrote:
> >
> > Hello All,
> > I am new at QE, so please excuse the simplicity of my questions. I
> am working with bulk TiO2 anatase. I downloaded a cif, and then used Vesta
> to convert the data to xyz coordinates. However, I get the 31 atom unit
> cell instead of the primitive cell. In any case, I entered A and C values.
> I keep getting errors when I try to run the file. If anybody could help,
> I'd really appreciate it.
> > Thanks!
> > Safa
> >
> >
> > &CONTROL
> > title = anatase1 ,
> > calculation = 'scf' ,
> > restart_mode = 'from_scratch' ,
> > wf_collect = .true. ,
> > outdir = '/home/osboxes/qe/PWgui-5.2.1/' ,
> > wfcdir = '/home/osboxes/qe/PWgui-5.2.1/' ,
> > pseudo_dir = '/home/osboxes/qe/mypseudo/' ,
> > prefix = 'anatasetry1' ,
> > /
> > &SYSTEM
> > ibrav = 7,
> > A = 3.73 ,
> > C = 9.37 ,
> > nat = 31,
> > ntyp = 2,
> > ecutwfc = 40 ,
> > ecutrho = 320 ,
> > /
> > &ELECTRONS
> > conv_thr = 1.0d-8 ,
> > mixing_mode = 'plain' ,
> > diagonalization = 'david' ,
> > /
> > ATOMIC_SPECIES
> > Ti 46.86700 Ti.blyp-sp-hgh.UPF
> > O 15.99400 O.blyp-hgh.UPF
> > ATOMIC_POSITIONS angstrom
> > Ti 0.000000000 0.000000000 0.000000000
> > Ti 0.000000000 0.000000000 9.370000000
> > Ti 0.000000000 3.730000000 0.000000000
> > Ti 0.000000000 3.730000000 9.370000000
> > Ti 3.730000000 0.000000000 0.000000000
> > Ti 3.730000000 0.000000000 9.370000000
> > Ti 3.730000000 3.730000000 0.000000000
> > Ti 3.730000000 3.730000000 9.370000000
> > Ti 1.865000000 1.865000000 4.685000000
> > Ti 0.000000000 1.865000000 2.342500000
> > Ti 3.730000000 1.865000000 2.342500000
> > Ti 1.865000000 0.000000000 7.027500000
> > Ti 1.865000000 3.730000000 7.027500000
> > O 0.000000000 0.000000000 1.874000000
> > O 0.000000000 3.730000000 1.874000000
> > O 3.730000000 0.000000000 1.874000000
> > O 3.730000000 3.730000000 1.874000000
> > O 1.865000000 1.865000000 6.559000000
> > O 0.000000000 1.865000000 4.216500000
> > O 3.730000000 1.865000000 4.216500000
> > O 1.865000000 0.000000000 8.901500000
> > O 1.865000000 3.730000000 8.901500000
> > O 1.865000000 0.000000000 5.153500000
> > O 1.865000000 3.730000000 5.153500000
> > O 0.000000000 1.865000000 0.468500000
> > O 3.730000000 1.865000000 0.468500000
> > O 1.865000000 1.865000000 2.811000000
> > O 0.000000000 0.000000000 7.496000000
> > O 0.000000000 3.730000000 7.496000000
> > O 3.730000000 0.000000000 7.496000000
> > O 3.730000000 3.730000000 7.496000000
> > K_POINTS automatic
> > 2 2 1 1 1 1
> >
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