31
General Questions and Answers / Re: Decreasing number of bands in bandstructure
« on: September 3, 2018, 13:37 »
How can I select DZP or HGH basis set? There is no option for these basis sets.
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32
General Questions and Answers / Decreasing number of bands in bandstructure
« on: September 3, 2018, 13:01 »
I am plotting the bandstrucutre of monolayer MoS2 of a 4x4 supercell. I chose 10 points per segment, Bands above fermi level: automatic and default k points. I get too many bands and also not getting the direct band gap value at the K point. How to reduce the number of bands? I have attached the input file for optimization and band-structure input file. I used LCAO with GGA-PBE method with cut-off 55 Hartree. Broadening was 1000 K (I don't understand what this is?)
33
General Questions and Answers / Re: Space group of Monolayer MoS2
« on: September 3, 2018, 12:13 »
Ok I get it why the space group changes. In the unit cell of 2H MoS2 there are 2 layers, so space group is 194 but in case of single layer we number of atoms from the unit cell are reduced and hence the space group changes, as the symmetry operations will change.
But the paper mentions space group as : P3m1 fro bulk and space group: P6m2 for monolayer. But the bulk MoS2 has P63/mmc space group. How is it different from the one reported in this paper?
But the paper mentions space group as : P3m1 fro bulk and space group: P6m2 for monolayer. But the bulk MoS2 has P63/mmc space group. How is it different from the one reported in this paper?
34
General Questions and Answers / Space group of Monolayer MoS2
« on: September 3, 2018, 08:53 »
Hi,
I imported the cif file for 2H MoS2 which included 1 unit cell having 2 layers of MoS2. The space group was 194. In order to make it a monolayer, I deleted the other set of atoms and just repeated my lattice in a and b directions to have a monolayer. But then the space group was changed to 187. Why is the space group changing? Does this still represent the true monolayer MoS2?
I imported the cif file for 2H MoS2 which included 1 unit cell having 2 layers of MoS2. The space group was 194. In order to make it a monolayer, I deleted the other set of atoms and just repeated my lattice in a and b directions to have a monolayer. But then the space group was changed to 187. Why is the space group changing? Does this still represent the true monolayer MoS2?
35
General Questions and Answers / Re: Adding vacuum in monolayer structure
« on: September 1, 2018, 09:44 »In the Builder, you should select Bulk Tools -> Lattice Parameters, and then increase the lattice parameter of the WSe2 unit cell in the out-of-plane direction to enlarge the vacuum thickness in between neighboring monolayers of WSe2.
How much should be the length of this vacuum?