On 12/18/2015 08:27 AM, Adam Bakheet wrote: > I am running a bandstructure calculations on doped Cax(PO4)y compound. > After x spaghetti I got a distorted bandstructure plot. I checked the > case.spaghetti_ene, and the last two columns of some bands appeared > merged together. > Please how can fix this problem? Your help is appreciated.
That sounds like the energy numbers got “too large” for the Fortran format they are printed with (or rather, so large that they only just fit into the format). On my installation, a line from case.spaghetti_ene looks like this: 0.41296 0.41296 0.41296 0.00000 -48.30905 So apparently you have three-digit negative energies (or even four-digit positive ones!). If this is correct, some suggestions: 1. Do you really want those large energies? Otherwise, just change the energy range. 2. Change the format in the spaghetti source to include a space between the fields. 3. Parse the file in a way so as to account for the fixed format, e.g. using a standard Unix tool (see ‘man cut’): cut --output-delimiter=\ -c 1-40,41- case.spaghetti_ene 4. Dirty hack: Run spaghetti in Rydberg mode instead of eV. Elias -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.tugraz.at/⟩
Description: OpenPGP digital signature
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://email@example.com/index.html