[Pw_forum] crystal_sg in QE input reg

[Giovanni Cantele]

maybe the solution is that ATOMIC_COORDINATES is actually ATOMIC_POSITIONS

giovanni

> On 12 Jun 2017, at 12:37, Marco Di Gennaro <marco.digennaro at unibas.ch> wrote:
> 
> Dear all,
> 
> I keep having the same error: "space_group requires crystal_sg atomic coordinates" even though I specify the "ATOMIC_COORDINATES crystal_sg" card.
> 
> Let's take spacegroup 168 as an example. From here: http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list
> 
> For the lowest multiplicity position 1a, the coordinates are  0,0,z.
> Shall I specify 6 lines with only one coordinate? eg
> ATOMIC_COORDINATES crystal_sg
> Si 1a 0.0
> Si 1a 0.05 
> Si 1a 0.10
> Si 1a 0.15
> Si 1a 0.20 
> Si 1a 0.25
> Instead, for the highest multiplicity position, 6d, there are 6 symmetry operations:  (x,y,z) 	(-y,x-y,z) (-x+y,-x,z) (-x,-y,z) (y,-x+y,z) 	(x-y,x,z)
> would this be the case?
> ATOMIC_COORDINATES crystal_sg
> Si 6d 0.1 0.2 0.3
> 
> So far I cannot get rid of the message above.
> Please find my whole input file below.
> Thanks in advance,
> cheers.
> 
> &CONTROL
>  calculation = 'scf'
>  nstep = 100
>  outdir = './out/'
>  prefix = 'aiida'
>  pseudo_dir = '/users/mdigenna/pspfiles/QE/SSSP_eff_PBE/'
>  restart_mode = 'from_scratch'
>  title = 'Crystal 168'
>  verbosity = 'high'
> /
> &SYSTEM
>  degauss =   1.0000000000d-02
>  ecutrho = 240
>  ecutwfc = 30
>  ibrav = 0
>  nat = 6
>  nbnd = 100
>  ntyp = 1
>  occupations = 'smearing'
>  smearing = 'cold'
>  space_group = 168
> /
> &ELECTRONS
>  conv_thr =   6.0000000000d-06
> /
> ATOMIC_SPECIES
> Si     28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
> K_POINTS automatic
> 4 4 1 0 0 0
> ATOMIC_COORDINATES crystal_sg
> Si 6d 0.1 0.2 0.3
> 
> 
> Marco Di Gennaro, Dr.
> Nccr MARVEL - University of Basel
> Phone +41 61 267 3846
> Klingelbergstrasse 80, Office 5.10
> 
> 
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-- 

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.fisica.unina.it/~cantele

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