On 11/12/2012 09:36 PM, Oleksandr Voznyy wrote:
Hi Francesco, here is my input file. I have 4.38A lattice constant, so 6.05A is definitely some wrong value (it is probably the Cd-Cd distance but not the lattice constant). Alex.
Hi Alex, tested it, definitely needed the combination of 2 KB proj and pushing mesh up to 300 Ry as you suggested. Not needing such fine k-point sampling, ok with 10 A (ok as it' s an insulator). Also works with the siesta provided (non-relativistic) TM2 psfs, got similar lattice constant and gap,
maybe needing a slightly smaller mesh with 200 Ry. Thanks a lot !!! Francesco -- Francesco Tassone, Ph.D. CNST IIT@POLIMI via Pascoli 70/3, 20133 Milano tel +39 02 2399 9880
