# [DFTB-Plus-User] (no subject)

Mat Toliday djlets2004 at yahoo.co.uk
Mon Dec 16 11:42:37 CET 2019

 Dear Zhao,You should not remove the orbitals from the S-K files, they are related to the basis functions that DFTB+ uses to solve the Hamiltonian for the electron orbitals of your system. In order to examine the orbitals for your system you will need to visualise and study them. For your system you should be probably be looking at the HOMO (and probably the LUMO) orbitals that are generated by DFTB+.Yours,
Mat Tolladay

On Sunday, 15 December 2019, 15:05:45 CET, 赵兴举 <xjzhao at csrc.ac.cn> wrote:

#yiv7411336434 font{line-height:1.6;}#yiv7411336434 ul, #yiv7411336434 ol{padding-left:20px;list-style-position:inside;}   Dear Dr.
I'd like to know whether I can set:MaxAngularMomentum = {  B = "s"  N = "s"  }  in dftb_in.hsd for the hBN bilayer system.
After doing this, the dftb+ program will not report any error but it just stoped there, with no finish nor any output.
In fact, I want to just consider the pp\pi orbital of the system and I have moved the corresponding column to the s orbital in the skf files, and set the above MaxAngularMomentum.  How can I deal with this situation? thank you very much!
sincerely,zhao
|    |  赵兴举  |
|  xjzhao at csrc.ac.cn  |

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