Category STR

Contains information for the structure constant program. Real space tight-binding structure constants are generated for a cluster of atoms inside RMAXS W around each basis atom by `inversion' using Cholesky decomposition. See the explanation in the subdirectory TBSTR.

• Token KAPPA2= of cast double (optional)
• Token KW**2= of cast double (optional)
• Token IALPHA= of cast integer (optional)
• Token ALPHA= of cast double (optional)
• Token ADOT= of cast double (optional)
• Token SIGMA= of cast double (optional)
• Token DOWATS= of cast logical (optional)
• Token DELTR= of cast double (optional)
• Token LMAXW= of cast integer (optional)
• Token RMAXS= of cast double (optional)
• Token NDIMIN= of cast integer (optional)
• Token ITRANS= of cast integer (optional)
• Token DONALP= of cast logical (optional)
• Token LDN= of cast integer (optional)
• Token MDN= of cast integer (optional)
• Token JBASDN= of cast integer (optional)
• Token EPS= of cast double (optional)
• Token NOCALC= of cast logical (optional)