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quanshengwu / wannier_tools

WannierTools: An open-source software package for novel topological materials. Full documentation:
http://www.wanniertools.org
GNU General Public License v3.0
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How to get Surface State from wanniertools #30

Open alisufyan15 opened 6 years ago

alisufyan15 commented 6 years ago

hi! i am beginner in this area and i want to get surface states for my hexagonal 3D system. for this, i make the following wt.in file "&TB_FILE Hrfile = wannier90_hr.dat / &CONTROL SlabSS_calc = T / &SYSTEM NSLAB = 10

NumOccupied = 18 ! NumOccupied

SOC = 1 ! soc E_FERMI = 4.17268036 ! e-fermi Bx= 0, By= 0, Bz= 5 ! Bx By Bz surf_onsite= 0.0 ! surf_onsite / &PARAMETERS OmegaNum = 101 OmegaMin = -1.0 OmegaMax = 1.0 Nk1 = 101 ! No. of slices for the 1st reciprocal vector NP = 2 ! principle layer / KPATH_SLAB 2 ! numker of k line for 2D case K 0.33 0.67 G 0.0 0.0 ! k path for 2D case G 0.0 0.0 M 0.5 0. " but i am not getting any output file, not even an error msg. my job is running continuously for many hours. can you please tell me where am i doing a mistake?

quanshengwu commented 6 years ago

Hi, @alisufyan15 Welcome to WannierTools.

  1. Please remove "#" from "#NumOccupied = 18"
  2. You have to specify the SURFACE card, for example SURFACE 1 0 0 0 1 0

I would suggest you running wt.x in a single processor at the beginning in case that it is not successfully compiled with MPI.

Could you show some information from the WT.out if there is?

Best, QuanSheng

alisufyan15 commented 6 years ago

Hi i hope you will be fine. I was reading your paper "WannierTools: An open-source software package for novel topological materials" . I want to ask one thing that which method do you follow to get wannier90 input files from VASP? In the following link, four different methods are available so can you please tell me which one is the most recommended and also has less computational cost? Actually, i am facing the problem that i am not able to get exactly the same band structure from wannier90 as from VASP. Please help me to solve this issue. thank you

https://github.com/JMSkelton/VASP-Examples/tree/master/Wannier90_SnS2

Best, Ali Sufyan

On Wed, May 23, 2018 at 7:43 PM, QuanSheng Wu (吴泉生) < notifications@github.com> wrote:

Hi, @alisufyan15 https://github.com/alisufyan15 Welcome to WannierTools.

  1. Please remove "#" from "#NumOccupied = 18"
  2. You have to specify the SURFACE card, for example SURFACE 1 0 0 0 1 0

I would suggest you running wt.x in a single processor at the beginning in case that it is not successfully compiled with MPI.

Could you show some information from the WT.out if there is?

Best, QuanSheng

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