ABINIT Discussion Forums

Here is an example to get you started. CaWO4 is in space group 88 (tetragonal). If you know rprim and xred, the input can be something like scalecart 2*5.2429 11.3737 angstrom rprim -0.5 0.5 0.5 0.5 -0.5 0.5 0.5 0.5 -0.5 ntypat 3 znucl 20 74 8 natom 12 typat 1 2 3 3 1 2 3 3 3 3 3 3 xred 5.000000000...

Doing the symmetry analysis with any symmetry tool (findsym, ....) gives I4mmm. You can try abinit with changing tolsym to something larger than the default value which is quite small. Their must be one digit that is wrong when running abinit that breaks symmetries. Cheers Thanks for you answers! I...

Dear professors, I give the parameters of conventional cell of Sr2VO4 (from VESTA) in the Input file: acell 7.24385633 7.24385633 23.7996219 rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 ntypat 3 znucl 8 23 38 natom 14 typat 1 1 1 1 1 1 1 1 2 2 3 3 3 3 xred 0.500000000 0.000000000 0.000000000 0.00000000...