for crystal_sg units, at each atomic site, you have to specify only those
coordinates that cannot be inferred from the Wyckoff letter. From
Modules/wypos.f90 (under space_group=64) :
ELSEIF (TRIM(wp)=='8f') THEN
tau(1)=0.0_DP
tau(2)=inp(1)
tau(3)=inp(2)
so if you remove the “0” (1st coordinate) it should work. This is specified in
Doc/INPUT_PW.txt:
When atomic positions are of type crystal_sg coordinates can be given
in the following four forms (Wyckoff positions):
C 1a
C 8g x
C 24m x y
C 48n x y z
The first form must be used when the Wyckoff letter
determines uniquely
all three coordinates, forms 2,3,4 when the Wyckoff
letter and 1,2,3
coordinates respectively are needed.
The forms:
C 8g x x x
C 24m x x y
are not allowed, but
C x x x
C x x y
C x y z
are correct.
Giovanni
> On 26 Jun 2017, at 16:31, Magdalena Birowska <[email protected]>
> wrote:
>
> Dear QE users;
>
> I am trying to define the positions of atoms by used of the Wyckoff positions.
> Part of my input file concerning the topic is as follows:
>
> ibrav = 0 ,
> A = 1,
> space_group = 64 ,
> CELL_PARAMETERS {alat}
> 3.298193909 0.0000000000 0.0000000000
> 0.0000000000 10.119663752 0.0000000000
> 0.0000000000 0.0000000000 4.120911577
> ATOMIC_SPECIES
> P 30.97 P.pz-hgh.UPF
> ATOMIC_POSITIONS {crystal_sg}
> P 8f 0.000000 0.101300 0.078900
>
> According to the manual when atomic positions are of the type crystal_sg have
> the form "C 48n x y z ",
> therefore I do not really understand the error mesage:
> Error in routine read_cards (2):
> wrong number of columns in ATOMIC_POSITIONS
>
> Could anybody help me?
> Magda Birowska
> --
> Magdalena Popielska (Birowska)
>
> Faculty of Physics
> University of Warsaw
>
> ul. Pasteura 5, PL-02-093 Warszawa room no. 5.02
> Phone: 22 55 32902 (Office)
> Email: [email protected] <mailto:[email protected]>
> _______________________________________________
> Pw_forum mailing list
> [email protected]
> http://pwscf.org/mailman/listinfo/pw_forum
--
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: [email protected]
Phone: +39 081 676910
Skype contact: giocan74
ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.fisica.unina.it/~cantele
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
