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
4.120911577ATOMIC_SPECIESP 30.97 P.pz-hgh.UPFATOMIC_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] <[email protected]>*
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