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 <qe6u...@gmail.com> 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: > > ************************************************************************ > &SYSTEM > ibrav = 0 > celldm(1)=7.90529 > nat=5 > ntyp=3 > > / > > > > CELL_PARAMETERS alat > 1.000000000000000 0.000000000000000 0.000000000000000 > 0.000000000000000 1.000000000000000 0.000000000000000 > 0.500000000000000 0.500000000000000 1.180025338847321 > > > > > ATOMIC_POSITIONS (crystal) > Ir 0.763090000000000 0.763090000000000 0.473820000000000 > Ca 0.409750000000000 0.409750000000000 0.180500000000000 > Si 0.650890000000000 0.150890000000000 0.698220000000000 > Si 0.150890000000000 0.650890000000000 0.698220000000000 > Si 0.000000000000000 0.000000000000000 0.000000000000000 > > > ****************************************************************************** > > 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)= 0.000000 celldm(3)= 0.000000 > celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 > > crystal axes: (cart. coord. in units of alat) > a(1) = ( 1.000000 0.000000 0.000000 ) > a(2) = ( 0.000000 1.000000 0.000000 ) > a(3) = ( 0.500000 0.500000 1.180025 ) > > reciprocal axes: (cart. coord. in units 2 pi/alat) > b(1) = ( 1.000000 0.000000 -0.423720 ) > b(2) = ( 0.000000 1.000000 -0.423720 ) > b(3) = ( 0.000000 0.000000 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)= 0.00000 celldm(5)= 0.36346 celldm(6)= 0.00000 > > crystal axes: (cart. coord. in units of alat) > a(1) = ( 1.0000 0.0000 0.0000 ) > a(2) = ( 0.0000 1.0000 0.0000 ) > a(3) = ( 0.5000 0.5000 1.1800 ) > > reciprocal axes: (cart. coord. in units 2 pi/alat) > b(1) = ( 1.0000 0.0000 -0.4237 ) > b(2) = ( 0.0000 1.0000 -0.4237 ) > b(3) = ( 0.0000 0.0000 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
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