quanshengwu / wannier_tools Goto Github PK

hello sir, I wish to work 2D materials with quantum espresso and wannierTools, than what I can edit in the examples that makes by VASP ?.
because quantum espresso processes 2D materials directly.

Dear Mr Wu,
In your wann_tools code, when we calculate the surface states, there are both surfdos_l and surfdos_r be output, sometime the surfdos_l and surfdos_r is different, this because there are different atoms exposed to the left surface and right surface, is it right? If so, how can I judge what atom exposed to the left surface and what aotm exposed on the right surface. Thank you very much.

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?

Hi all,
I am a new user of wannier90 package. I am interested to calculate the Chern number for in-plane magnetization case say along the x-axis. For this, first of all, I performed the vasp calculations by setting the spin quantization axis to be (100). Now I want to project my DFT bandstructure to wannier. But I am confused about how to set the spin quantization axis along the x-axis in wannier90 package. I need your help in this regard.
Thank You in advance

Dear QuanSheng,

For a system with inversion symmetry and SOC having occupied 3 doubly (spin) degenerated bands (6 electrons) what should I put for NumOccupied?

Band structure thumb here:
https://my.pcloud.com/publink/show?code=XZ6S8W7ZR6uDpRUgCIbBrbEPcyE1b0jKeIPy

Thanks,
Martin

p.s. I have checked BulkFS_calc = T for that quasi 2D system (slab). The FS3D.bxsf file contains constant eigenenergies for each band, which should not be like that, or? I am using WT v2.3.0

Hi Dr. Wu,
I used rhombohedral primitive unit cell for calculating Bi2Se3.
The Wannier bands fit well with DFT by Wien2K and the spread is only 68 A^2.
However, the surface state looks weird. I am not sure if it is because of KPATH_SLAB card. I just copied from the example. Thank you.

LATTICE
Angstrom
1.183568 -2.050000 9.535333
1.183568 2.050000 9.535333
-2.367136 0.000000 9.535333

ATOM_POSITIONS
5 ! number of atoms for projectors
Direct ! Direct or Cartisen coordinate
Se 0.20970 0.20970 0.20970
Se 0.79030 0.79030 0.79030
Bi 0.40046 0.40046 0.40046
Bi 0.59954 0.59954 0.59954
Se 0.00000 0.00000 0.00000

PROJECTORS
3 3 3 3 3 ! number of projectors
Se px py pz ! projectors
Se px py pz
Bi px py pz
Bi px py pz
Se px py pz

SURFACE ! Specify surface with two vectors, see doc
-1 1 0
-1 0 1

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 0.5

KPLANE_SLAB
-0.1 -0.1 ! Original point for 2D k plane
0.2 0.0 ! The first vector to define 2D k plane
0.0 0.2 ! The second vector to define 2D k plane for arc plots

Hello Dr. Wu and WannierTools users,
Let's suppose that my material has a Dirac crossing and I want to know if these two bands belong to different irreducible representations. Is there any way to know that with WannierTools?
If this is not capable with WannierTools, do you know how can I find out with VASP?
I want to know if this Dirac crossing is symmetry protected.

Mr Wu,
I am juust a newer to learn vasp2wann90.I recently found your tool and wanna have a try by following the examples.But something wrong when using Vasp2wann90 if soc is turned on-- always like Projection XX done and with nothing going on , comparing to successful running situation without soc.With this problem i really can't get amn file to have a hr_dat with soc after projection. I'm confused if vasp interface can support soc with wannier90 when I see your example's using vasp and so many people saying interface is not fully compatible with wann90 in soc situation .
May I have your help to solve my little problem?
Thanks for your patience.

Chenqiang Hua

I am a fresh user of wannier_tools. I am confused to understand some points for which i need your kind help. My confusions are:
(1) The value of E_FERMI that we need to set in "wt.in" file, should be taken from where? It will be taken form DFT-SCF run or from something else?
(2) The number of wannier occupied bands which are set under the NumOccupied tag, should be the number of bands below the Fermi level in the wannier90 band-structure or something else?
(3) Suppose, if someone interested to calculate Chern number for the band located above the Fermi level, then what should we do in that case? In that case either we need to change the value of Fermi level or only the NumOccupied should increase upto the target band?
I would be highly thankful to you if you favour me in this regard. Thank You and looking forward for your nice response

Mr Wu，i'm a beginner of wanniertools (WT). I tested the examples of Bi2Se3 with my newly installed WT, but the program returned an error:

I am a little confused now, becaue i also tested the example of MoS2-1Tp, but it ran smoothly.
can you give me some suggestions about that?

Hi Mr
How how I can define the surface vectors of this kind of materials, or in general.

Hello,
In the surface state spectrum plots, ie energy vs high-symmetry k-lines in the 2D BZ, what is the meaning of the coloring? I see in the documentation, at the slab bands calculations section, that there is a surface weights column in the output, but I'm not sure what they mean?
Thank you,
Adrian

Hi
are these states, edge states of a 2D topological insulator or not?
if not, what is the interpretation of these figures?

Dear QuanSheng Wu,
The current implementation gives 2D map of berry curvature on a plane. I was thinking of doing it on a sphere (enclosing the Weyl node). Do you have plans to implement this, or should I go ahead and do this? I may have to change the kslice from Cartesian to a spherical polar system and map the values on the surface of that sphere with the color palette.

Regards,

Ravindra.

Dear Wu,

Thank you for your WannerTools in advance.
I have a problem when I calculated 2d band dispersion by using Bandbulk_plane_calc = T. I edited all related parameters, such as Nk1,Nk2, KPlane_Bulk, according to the WannierTools_2.2.6_userguide. But, the 2d dispersion of the example WTe2 (almost all examples in package) maybe wrong because all energy values in the kx-ky plane are constant just like the following picuture:

Could you tell me why?Thanks

Best,
Meng

Hi,
is it possible to calculate chern number for 2D systems using wannier tools? Thanks in advance!

Dear Dr Wu,
To see how the surface state changes, the key word surf_onsite may be used. In my understanding, such a keyword will add additional onsite potential for the dangling electron. But when I use such a term to test my system, I found that such a term doesn't work, even if I set surf_onsite=-100, the surface state is the same to that of surf_onsite=0. What's wrong?

Thank you,
Zhao

Hello and thanks for nice code!

I saw that in example on Bi2Se3 you used isym=-1 in VASP while preparing for generating Wannier functions. I compared wannier interpolated bulk spectrum for Bi2Se3 with VASP. The first try was without isym=-1. The second was with isym=-1 (full k-mesh). The better correspondence to VASP was in the 2nd case (with isym=-1). Do you know if it is always the case? I am asking because for usual DFT it is managable but I was going to use HSE in future which is much more havy. Can you advise something on this?

Best regards,
Dmitry

Dear Users:
The output of bandstructure is not consistent to ARPES .wt.in file is given below,both files are generated from wannier Tool.
&TB_FILE
Hrfile = 'wannier90_hr.dat'
Package = 'VASP' ! obtained from VASP, it could be 'VASP', 'QE', 'Wien2k', 'OpenMx'
/

LATTICE
Angstrom
15.184 0.000000 0.000000 ! crystal lattice information
-7.5921 13.14997 0.000000
0.0000 0.000000 14.835313

ATOM_POSITIONS
36 ! number of atoms for projectors
Direct ! Direct or Cartisen coordinate
x 0.9073873983827454 0.4783230057052990 0.4582741926581662
x 0.0926126016172617 0.5216769942947010 0.5417258363418327
x 0.4783230057052990 0.5709356063225499 0.5417258363418327
x0.5709356063225499 0.0926126016172617 0.4582741926581662
x 0.4290643936774501 0.9073873983827454 0.5417258363418327
x 0.5216769942947010 0.0926126016172617 0.5417258363418327
x 0.4783230057052990 0.9073873983827454 0.4582741926581662
x 0.5709356063225499 0.4783230057052990 0.5417258363418327
x 0.4290643936774501 0.5216769942947010 0.4582741926581662
x 0.9073873983827454 0.4290643936774501 0.5417258363418327
x 0.0000000000000000 0.4512739261667633 0.5811722416809815
x 0.4512739261667633 0.4512739261667633 0.4188277583190114
x 0.5487260738332367 0.5487260738332367 0.5811722416809815
x 0.5487260738332367 0.0000000000000000 0.4188277583190114
x 0.4512739261667633 0.0000000000000000 0.5811722416809815
x 0.7947660712127202 0.3439924943485835 0.5925519645880470
x0.2052339287872726 0.6560075056514165 0.4074480354119530
x 0.6560075056514165 0.4507735758641473 0.5925519645880470
x 0.3439924943485835 0.5492264241358527 0.4074480354119530
x 0.5492264241358527 0.2052339287872798 0.5925519645880470
x0.4507735758641473 0.7947660712127202 0.4074480354119530
x 0.6560075056514165 0.2052339287872798 0.4074480354119530
x 0.3439924943485835 0.7947660712127202 0.5925519645880470
x 0.5492264241358527 0.3439924943485835 0.4074480354119530
x 0.4507735758641473 0.6560075056514165 0.5925519645880470
x 0.7947660712127202 0.4507735758641473 0.4074480354119530
x 0.2052339287872798 0.5492264241358527 0.5925519645880470
x 0.0000000000000000 0.5859110105721967 0.3559146910004571
x 0.0000000000000000 0.4140889894277962 0.6440853089995429
x 0.4140889894277962 0.4140889894277962 0.3559146910004571
x0.4140889894277962 0.4140889894277962 0.3559146910004571
x 0.5859110105721967 0.5859110105721967 0.6440853089995429
x 0.5859110105721967 0.0000000000000000 0.3559146910004571
x 0.4140889894277962 0.0000000000000000 0.6440853089995429
PROJECTORS
x px py pz ! projectors
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz
x px py pz

MILLER_INDICES ! now you can specify surface by Miller indices
1 0 0

!SURFACE ! Specify surface with three vectors, see doc
1 0 0
0 1 0
0 0 1

!> bulk band structure calculation flag
&CONTROL
BulkBand_calc = F
DOS_calc = F
BulkFS_calc = F
BulkGap_cube_calc = F
BulkGap_plane_calc = F
SlabBand_calc = F
WireBand_calc = F
SlabSS_calc = T
SlabArc_calc = F
SlabQPI_calc = F
Z2_3D_calc = F
SlabSpintexture_calc = F
Wanniercenter_calc = F
FindNodes_calc = F
/

&SYSTEM
NumOccupied = 36 ! NumOccupied
SOC = 1 ! soc
E_FERMI =-4.1328 ! e-fermi
/

&PARAMETERS
OmegaNum = 251 ! omega number
OmegaMin = -1 ! energy interval
OmegaMax = 1 ! energy interval
Nk1 = 101 ! number k points odd number would be better
NP = 2 ! number of principle layers
/

KPATH_SLAB
2 ! numker of k line for 2D case
M 0.0 0.5 K -0.33 0.67 ! k path for 2D case
K -0.33 0.67 G 0.0 0.0

wannier90.win file:
num_wann = 216 ! set to NBANDS by VASP

use_bloch_phases = T
hr_plot=.TRUE..
spinors = .true.

dis_num_iter=1000
num_iter=0
iprint=2

!min of outer window
dis_win_min = -2.0
dis_win_max = 18.0

!inner -
dis_froz_min = -2.0000
dis_froz_max = 5.5000
!begin projections
x : px; py; pz
x : px; py; pz
x : px; py; pz
Mn: px; py; pz
end projections
spinors = .true.

Hi
i was following the example of Bi2Se3 available in the following link
https://github.com/quanshengwu/wannier_tools/wiki/Bi2Se3
In that example, in wannier90.win file, you use the following tags
num_wann = 30
num_bands = 60
num_iter=0
dis_num_iter=1000
dis_win_min = -2.0
dis_win_max = 18.0
dis_froz_min = -2.0000
dis_froz_max = 5.5000
hr_plot =.true.

begin projections
Bi : px; py; pz
Se : px; py; pz
end projections

spinors = .true.
now my first question is how to choose the value for num_wann . i mean by default its equal to num_bands but you choose 30. why ? and even if i choose any other value of num_wann , i get error. it means num_wann =30 is a specific value and one can't change it. so please tell me that how can we know that what should be the value of num_wann ? secondly why you fix NBANDS =60 in INCAR? is there any special reason for it? moreover, you choose dis_win_min = -2.0 whereas most people suggest that dis_win_min should be near to Fermi level! my last question is that is there any relation between num_wann and dis_win_min, dis_win_max, dis_froz_max parameters or can we choose them independently? i hope you will reply me soon. thank you ;)

Hello, i am a new user of WannierTools. For plotting spintexture, i have some confusions about the E_arc parameter in wt.in.
In WannierTools userguide, the charpter of Spintexture calculation write that Spin texture calculation at fixed energy level E_arc set in NAMELISTS PARAMETERS.
My question is what means about the fixed energy level. If i want study the spintexture of VBM and CBM, whether i should set a certain value which lies in VBM or CBM's energy interval.
Thanks for your attention

Hello,
I am having issues installing the software. this is the error message i got. thank you

warning: Possible change of value in conversion from COMPLEX(8) to REAL(8) at (1) [-Wconversion]
mpif90 -cpp -DMPI -g -Wall -Wextra -Warray-temporaries -Wconversion -fimplicit-none -fbacktrace -ffree-line-length-0 -fcheck=all -finit-real=nan -ffpe-trap=zero,overflow,underflow -c main.f90
mpif90 -cpp -DMPI -g module.o aux.o symmetry.o readHmnR.o inverse.o proteus.o eigen.o ham_qlayer2qlayer.o psi.o ham_slab.o ek_slab.o ek_bulk_polar.o ek_bulk2D.o readinput.o fermisurface.o surfgreen.o surfstat.o mat_mul.o ham_ribbon.o ek_ribbon.o ham_bulk.o ek_bulk.o fermiarc.o berrycurvature.o wanniercenter.o dos.o orbital_momenta.o landau_level.o berry.o wanniercenter_adaptive.o effective_mass.o findnodes.o sigma_AHC.o main.o -o wt.x /usr/lib/x86_64-linux-gnu/blas/libblas.a
/usr/bin/ld: inverse.o: in function inv_': /home/zephyr/Documents/softwares/wanniertools/wannier_tools-master/soc/inverse.f90:58: undefined reference to zgesv_'
/usr/bin/ld: inverse.o: in function inv_r_': /home/zephyr/Documents/softwares/wanniertools/wannier_tools-master/soc/inverse.f90:113: undefined reference to dgesv_'
/usr/bin/ld: eigen.o: in function eigensystem_c_': /home/zephyr/Documents/softwares/wanniertools/wannier_tools-master/soc/eigen.f90:63: undefined reference to zheev_'
/usr/bin/ld: eigen.o: in function eigensystem_r_': /home/zephyr/Documents/softwares/wanniertools/wannier_tools-master/soc/eigen.f90:131: undefined reference to dsyev_'
/usr/bin/ld: eigen.o: in function zgeev_pack_': /home/zephyr/Documents/softwares/wanniertools/wannier_tools-master/soc/eigen.f90:233: undefined reference to zgeev_'
/usr/bin/ld: mat_mul.o: in function zgesvd_pack_': /home/zephyr/Documents/softwares/wanniertools/wannier_tools-master/soc/mat_mul.f90:86: undefined reference to zgesvd_'
/usr/bin/ld: /home/zephyr/Documents/softwares/wanniertools/wannier_tools-master/soc/mat_mul.f90:86: undefined reference to zgesvd_' /usr/bin/ld: mat_mul.o: in function zhpevx_pack_':
/home/zephyr/Documents/softwares/wanniertools/wannier_tools-master/soc/mat_mul.f90:119: undefined reference to `zhpevx_'
collect2: error: ld returned 1 exit status
make: *** [Makefile:28: main] Error 1

Dear quanshengwu,

Thank you for such a wonderful tool. I am currently studying a 2D material which wannierTools determine it to be a 2D TI. Here is one of the Z2 plot to show topological property that is generated by gnuplot with default setting provided by wanniertools.

However, I tried to plot the data myself. I found that if I joint each line data, I got this kind of plot. There are obvious abrupt change at k=0 and k=0.11.

We can see clearly what is going on by overlay data point to line plot and got this plot .

So I am wondering, is it a bug or the material has some problem? Can I safely conclude this material is indeed topological? though the line plot has some singularity.

Looking forward to your reply

best regards!

Is it possible to calculate the mirror Chern number in the current version?

Mr. Wu, thank you for sharing your codes, which are very useful. You have shown some examples for 3D systems. How to calculate these properties (band structure, Z2, edge states, ...) for 2D system? such as graphene. Thank you.

Hello sir
There are two types of output files _r and _l after surface state ARPES and Fermi arc calculation, what do these two files mean and what's the difference between them ? If I want to get the surface state or fermi arc plot ,which files should I choose?

Hi Sir,

I am trying to do a band calculation, but meet with a problem saying that " Did not find right number of bk directions". Could you please help me with this problem? Thank you in advance!
The following information from wannier90.wout may be helpful:
......
......
......
| 53 0.411434 2 |
| 54 0.411453 2 |
| 55 0.411462 2 |
| 56 0.423182 4 |
| 57 0.423202 4 |
| 58 0.423221 4 |
| 59 0.432500 2 |
| 60 0.432514 2 |
+----------------------------------------------------------------------------+
| The b-vectors are chosen automatically |
| SVD found small singular value, Rejecting this shell and trying the next |
| SVD found small singular value, Rejecting this shell and trying the next |
| SVD found small singular value, Rejecting this shell and trying the next |
| SVD found small singular value, Rejecting this shell and trying the next |
| SVD found small singular value, Rejecting this shell and trying the next |
| SVD found small singular value, Rejecting this shell and trying the next |
| SVD found small singular value, Rejecting this shell and trying the next |
| SVD found small singular value, Rejecting this shell and trying the next |
| SVD found small singular value, Rejecting this shell and trying the next |
| The following shells are used: 1, 2, 3, 16 |
+----------------------------------------------------------------------------+
| Shell # Nearest-Neighbours |
| ----- -------------------- |
| 1 2 |
| 2 2 |
| 3 2 |
| 16 2 |
+----------------------------------------------------------------------------+
| Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] |
+----------------------------------------------------------------------------+
Exiting.......
Did not find right number of bk directions

Hello Sir and users wanniertools
Can wanniertools do pdos, means: the contributions of each atomic orbital (s, p, d) in the bande structure, if no, can you suggeste me a package do this projected bande structure. i need this, because in topological insulators we search the bnad inversion between orbitals.
best regards

Dear Q. S. Wu
I would like to ask you what are the units of the Ωx Ωy Ωz in the Berrycurvature.dat
I really appreciate any help you can provide and I hope what I have requested is possible.

Dear Developers:
In most cases gnuplot gives two types of error, How can we resolve these errors?

"Arial font not found "
"set palette defined ( 0.3598 "black", 0.0562 "orange", 0.7652 "yellow" )
^
"GapPlane.gnu", line 7: Grayscale not sorted in gradient."

Dear Sir,

Wannier_tool is really a helpful code for topological study. Spin texture of surface of a topological insulator and Rashba bands splitting ( more precisely, Dresselhaus effect for a non centro-symmetric material ) is locally quite similar. Is it possible to study the spin texture of a bulk band ( Dresselhaus spin texture) using wannier_tool ?

Thanks

Dear Quansheng Wu,

If the wannier functions are not fully maximum localized, does that affect the calculations of edge states and fermi arcs of topological materials?

For I have noticed that though the Wannier TB band structure fits well with DFT band structure, the not maximum localized WF will results in weird fermi arcs that seems not trustly.

And an examples indicate that, sometime we do not need to further wannierize (num_iter=0 in wannier90.win), is this the consideration of the "sysmetry-adapted" wannier functions?

Thanks in advance.

Hi, I used this code to calculate the surface bands of a tetragonal system (a=b=!c) with 48 Wannier projection orbitals from -5 to 7 eV. The wannier fitting looks good, but the surface bands are different for top and bottom (or left and right) surface. Note that it is a non-spin polarized system with SOC. Does anyone has any idea on why they look different? I also notice that the surface bands on the left surface start from the valance states, while the surface bands on the right surface coming from the conduction states.

Is it possible to build a slab Hamiltonian (with a construction like in Eq. 10 in Comp. Phys. Comm. 242, 405) that will separately describe the top and bottom surfaces?
I would like to diagonalize H_{slab,top} and H_{slab, bottom} to get E vs k for each surface...

When you use gnuplot to generate the band structure or surface state like "gnuplot slabek.gnu", or "gnuplot arc_l.gnu", sometimes you will encounter some errors related to pngcairo. If you use Mac, please install gnuplot like this

brew install gnuplot --with-cairo

This means that you install gnuplot with the term cairo. please see more information related to gnuplot and cairo.

Thanks the information from Qiu-Nan Xu

Hi all,
To calculate the Chern number via wanniertools, we give 'wannier90_hr.dat' file as an input which we get from wannier90 package. My question is that num_iter=0 is must for wanniertools to get a Chernumber? or num_iter≠0 also works and give a good result.
My DFT and wannier90 band structure are well matched but for this, i have used num_iter=3000 which means they are maximally localized wannier functions.
I need your guideline in this direction.

Hi
i am learning wanniertools and the worst thing is that i am also not expert in DFT (actually i switch from particle physics to condensed matter). i have got some idea about waniertools but i have totally failed to understand KPLANE_BULK, SURFACE and KPLANE_SLAB cards. How to define their values? i have read wanniertools documentation but still, i am not able to understand it. can you please describe in simplest way how one can define these cards for different systems? i will be very thankful to you.

Dear @quanshengwu ,
You have developed a great code. You have shown all examples for 3D systems. I wanted to calculate the Berry curvature, edge states, Z2, spin texture for 2d material, like MoS2 or graphene. Should i use 2d version of wannier_tools or 3d version of wannier_tools.?
Can you give any example or just check this input file.

Dear QuanSheng Wu,
Does the current implementation add 2D version for novel two-dimensional topological materials? I was thinking of doing it. Do you have plans to add this? If possible, it is better to attach an example (such as graphene)?.
Best wishes,
suan12.

Tried running wannier tools using hr_dat generated by VASP, But getting an error
NBANDS in VASP is 50 Total no. of wannier center is also 50 still getting an error
We found wannier_centers card

Error happens in Wannier_centres card
Error: the number of wannier_centers lines should
equal to the number wannier functions (include spin)
Num_wann 90 the centres lines you given 50
Otherwise, if you do not know the meaning of this,
please delete this card

Please help with the calculation, Thank You
Vijaya

Does the new updated 2D version indicated the 2D materials simulated by first principles code such as Vasp? Or is it suitable for the application in 2D materials with first principles which has a large vacumn layer?

When compiling the 2D codes, it seems the subroutine about berry curvature is missing.

Dear Quansheng,

Could the wanntools directly compute the chern number of a possible QAH insulator?

For there are many subroutines in wanniercenter.f90 and wanniercenter_adaptive.f90, and I am not quite sure if there is a subroutine could directly compute the Chern number of a 2D materials.

Thanks

Hello sir,
When I do "Find Nodes calculation" for Td-MoTe2 I find ~300 Weyl Points.
Do you know why?

Dear QuanSheng Wu,

Could you please elaborate on the factor "24341d0" in line 381 of sigma_AHC.f90:

sigma_tensor_ahc= sigma_tensor_ahc/dble(knv3)/CellVolume24341d0 ! in (Omegacm)^-1

At the beginning I thought it's the conversion of the conductance quantum to SI. But there's a difference:

1/7.74809173E-5/0.529177 = 24390d0

with kind regards,

I am using wannier_tools to get the band structure of a slab. I would like to get the slab band structure with both top and bottom surface being the same layer. For example, If I want to study 001 surface of cubic ABO3, How to set both bottom and top layer as AO in the input file(wt.in) of wannier_tools.

In example 2.3.2. BulkFS calculation, the first line of KCUBE_BULK is Gamma point, but in the presented figure, the center of BZ is Gamma point.

Since the first line of tag KCUBE_BULK indicate the original point for 3D BZ. It may a kind of miss-leading.

Hello sir
If i want to study the edge states of a material, for example 1T' MoTe2, should i take it's bulk or monolayer?
If i take the monolayer, how am i supposed to see the side surface since my KPOINTS file is an 21x21x1 grip? Is it possible?