Nothing to worry about. It was corrected a few days ago:
https://gitlab.com/QEF/q-e/commit/98d6147e9206ed0affe8415c3c4a2ad9f8eca60a
On Mon, Dec 17, 2018 at 7:01 PM Arena Konta wrote:
>
>
>
>
>
>
>
>
>
> Hello,
>
> I try to do calculations for noncentrosymmetric superconductor CaIrSi3 (
> tetragonal BaNiSn3-type crystal
> structure, with space group I4mm (no. 107)) using QE 6.3:
>
>
>
>ibrav = 0
> celldm(1)=7.90529
> nat=5
> ntyp=3
>
> /
>
>
>
> CELL_PARAMETERS alat
> 1.000 0.000 0.000
> 0.000 1.000 0.000
> 0.500 0.500 1.180025338847321
>
>
>
>
> ATOMIC_POSITIONS (crystal)
> Ir 0.7630900 0.7630900 0.4738200
> Ca 0.4097500 0.4097500 0.1805000
> Si 0.6508900 0.1508900 0.6982200
> Si 0.1508900 0.6508900 0.6982200
> Si 0.000 0.000 0.000
>
>
> **
>
> scf goes fine and I get at the beginning of the output:
>
>bravais-lattice index =0
> lattice parameter (alat) = 7.9053 a.u.
> unit-cell volume = 582.9680 (a.u.)^3
> number of atoms/cell =5
> number of atomic types=3
>
>
> celldm(1)= 7.905290 celldm(2)= 0.00 celldm(3)= 0.00
> celldm(4)= 0.00 celldm(5)= 0.00 celldm(6)= 0.00
>
> crystal axes: (cart. coord. in units of alat)
>a(1) = ( 1.00 0.00 0.00 )
>a(2) = ( 0.00 1.00 0.00 )
>a(3) = ( 0.50 0.50 1.180025 )
>
> reciprocal axes: (cart. coord. in units 2 pi/alat)
>b(1) = ( 1.00 0.00 -0.423720 )
>b(2) = ( 0.00 1.00 -0.423720 )
>b(3) = ( 0.00 0.00 0.847439 )
>
>
>
> But when I start ph.x calculation (in the same folder using exactly the
> same values) I get:
>
>
> bravais-lattice index =0
> lattice parameter (alat) = 7.9053 a.u.
> unit-cell volume = 582.9680 (a.u.)^3
> number of atoms/cell =5
> number of atomic types=3
>
>
>
> celldm(1)= 15.81058 celldm(2)= Infinity celldm(3)=0.68783
> celldm(4)=0.0 celldm(5)=0.36346 celldm(6)=0.0
>
> crystal axes: (cart. coord. in units of alat)
>a(1) = ( 1. 0. 0. )
>a(2) = ( 0. 1. 0. )
>a(3) = ( 0.5000 0.5000 1.1800 )
>
> reciprocal axes: (cart. coord. in units 2 pi/alat)
>b(1) = ( 1. 0. -0.4237 )
>b(2) = ( 0. 1. -0.4237 )
>b(3) = ( 0. 0. 0.8474 )
>
>
> Why there are such differences in celldm?
>
> --
> with regards
>
> Arena Konta
> The Institute of Thermophysics in Novosibirsk Scientific Center
>
>
> ___
> users mailing list
> users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
users mailing list
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
