QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: qweasel on February 17, 2017, 04:21

Title: MoS2 nanotube tutorial refers to dftb.org, but no MoS2 sets are available there
Post by: qweasel on February 17, 2017, 04:21

The MoS2 nanotube tutorial (http://docs.quantumwise.com/tutorials/mos2_cnt/mos2_cnt.html) refers to [STT+00] (http://dx.doi.org/10.1103/PhysRevLett.85.146) and to dftb.org downloads (http://www.dftb.org/parameters/download/), but no MoS2 parameter sets are availble.

What do I do?

Title: Re: MoS2 nanotube tutorial refers to dftb.org, but no MoS2 sets are available there
Post by: Daniele Stradi on February 17, 2017, 09:01

You can either request the parameters on the DFTB webiste (as mentioned in the tutorial), or use the predefined set of DFTB parameters (CP2K, non-selfconsistent) implemented in ATK.