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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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Error in running bwannier btools (parallel) #24

Open VijayaShivaprasad opened 6 years ago

VijayaShivaprasad commented 6 years ago

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

quanshengwu commented 6 years ago

The total number of wannier_centers should be the same of the num_wann. If the SOC effect is not included in hr.dat, please set SOC=0.

VijayaShivaprasad commented 6 years ago

thank you, QuanSheng Wu . but if i make SOC=0, I am getting error as projectors are wrong

Regards, Vijaya A R PhD Scholar NITK

On Thu, Mar 22, 2018 at 3:21 PM, QuanSheng Wu (吴泉生) < notifications@github.com> wrote:

The total number of wannier_centers should be the same of the num_wann. If the SOC effect is not included in hr.dat, please set SOC=0.

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quanshengwu commented 6 years ago

@VijayaShivaprasad could you post the wt.in here after eliminating the POSCAR information and the name of atoms?

VijayaShivaprasad commented 6 years ago

ya sure, this is my input file

&TB_FILE Hrfile = 'wannier90_hr.dat' Package = 'VASP' ! obtained from VASP, it could be 'VASP', 'QE', 'Wien2k', 'OpenMx' /

&CONTROL BulkBand_calc = T BulkFS_calc = T BulkGap_cube_calc = T BulkGap_plane_calc = T SlabBand_calc = T WireBand_calc = T SlabSS_calc = T SlabArc_calc = T SlabQPI_calc = T SlabSpintexture_calc = T Wanniercenter_calc = T BerryCurvature_calc = T EffectiveMass_calc = T /

&SYSTEM NSLAB = 10 ! for thin film system NSLAB1= 4 ! nanowire system NSLAB2= 4 ! nanowire system NumOccupied = 39 ! NumOccupied SOC = 0 ! soc E_FERMI = 5.43887851 ! e-fermi Bx= 0, By= 0, Bz= 0 ! Bx By Bz surf_onsite= 0.0 ! surf_onsite / &PARAMETERS Eta_Arc = 0.001 ! infinite small value, like brodening E_arc = 1.0 ! energy for calculate Fermi Arc OmegaNum = 100 ! omega number OmegaMin = -0.6 ! energy interval OmegaMax = 0.5 ! energy interval Nk1 = 41 ! number k points odd number would be better Nk2 = 41 ! number k points odd number would be better Nk3 = 21 ! number k points odd number would be better NP = 1 ! number of principle layers Gap_threshold = 1.0 ! threshold for GapCube output / Thank you,

Regards, Vijaya A R PhD Scholar NITK

On Fri, Mar 23, 2018 at 4:11 PM, QuanSheng Wu (吴泉生) < notifications@github.com> wrote:

@VijayaShivaprasad https://github.com/vijayashivaprasad could you post the wt.in here after eliminating the POSCAR information and the name of atoms?

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quanshengwu commented 6 years ago

@VijayaShivaprasad

Could you please put the projectors, atoms_position and the wannier_centres part together?

VijayaShivaprasad commented 6 years ago

&TB_FILE Hrfile = 'wannier90_hr.dat' Package = 'VASP' ! obtained from VASP, it could be 'VASP', 'QE', 'Wien2k', 'OpenMx' /

&CONTROL BulkBand_calc = T BulkFS_calc = T BulkGap_cube_calc = T BulkGap_plane_calc = T SlabBand_calc = T WireBand_calc = T SlabSS_calc = T SlabArc_calc = T SlabQPI_calc = T SlabSpintexture_calc = T Wanniercenter_calc = T BerryCurvature_calc = T EffectiveMass_calc = T /

&SYSTEM NSLAB = 10 ! for thin film system NSLAB1= 4 ! nanowire system NSLAB2= 4 ! nanowire system NumOccupied = 39 ! NumOccupied SOC = 0 ! soc E_FERMI = 5.43887851 ! e-fermi Bx= 0, By= 0, Bz= 0 ! Bx By Bz surf_onsite= 0.0 ! surf_onsite / &PARAMETERS Eta_Arc = 0.001 ! infinite small value, like brodening E_arc = 1.0 ! energy for calculate Fermi Arc OmegaNum = 100 ! omega number OmegaMin = -0.6 ! energy interval OmegaMax = 0.5 ! energy interval Nk1 = 41 ! number k points odd number would be better Nk2 = 41 ! number k points odd number would be better Nk3 = 21 ! number k points odd number would be better NP = 1 ! number of principle layers Gap_threshold = 1.0 ! threshold for GapCube output /

LATTICE Angstrom 4.3038330 0.0000000 0.0000000 2.1519172 3.7272294 0.0000000 -2.1519174 1.2424103 13.4324542

ATOM_POSITIONS 7 ! number of atoms for projectors Direct ! Direct or Cartisen coordinate Bi 2.1519209 1.2424123 1.8358777 Bi 2.1519167 3.7272272 5.8525933 Bi 2.1519204 1.2424126 7.5798610 Bi 2.1519142 3.7272261 11.5965631 Se 0.0000000 0.0000000 0.0000000 Se 4.3038310 2.4848160 3.3472345 Se 0.0000019 2.4848237 10.0852194

PROJECTORS 6 6 6 6 3 3 3 ! number of projectors Bi s dxy dyz dxz dx2-y2 dz2 ! projectors Bi s dxy dyz dxz dx2-y2 dz2 Bi s dxy dyz dxz dx2-y2 dz2 Bi s dxy dyz dxz dx2-y2 dz2 Se px py pz Se px py pz Se px py pz

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

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

!> bulk band structure calculation flag

KPATH_BULK ! k point path 4 ! number of k line only for bulk band G 0.00000 0.00000 0.0000 Z 0.00000 0.00000 0.5000 Z 0.00000 0.00000 0.5000 F 0.50000 0.50000 0.0000 F 0.50000 0.50000 0.0000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 L 0.50000 0.00000 0.0000

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

KPLANE_BULK 0.00 0.00 0.50 ! Original point for 3D k plane 1.00 0.00 0.00 ! The first vector to define 3d k space plane 0.00 0.50 0.00 ! The second vector to define 3d k space plane

KCUBE_BULK -0.50 -0.50 -0.50 ! Original point for 3D k plane 1.00 0.00 0.00 ! The first vector to define 3d k space plane 0.00 1.00 0.00 ! The second vector to define 3d k space plane 0.00 0.00 1.00 ! The third vector to define 3d k cube

EFFECTIVE_MASS ! optional 2 ! The i'th band to be calculated 0.01 ! k step in unit of (1/Angstrom) 0.0 0.0 0.0 ! k point where the effective mass calculated.

WANNIER_CENTRES ! copy from wannier90.wout Cartesian 0.712187 0.607890 6.877836 0.349861 3.499588 7.547781 3.473461 1.313706 6.890083 2.973666 3.205697 6.314844 2.263312 3.396882 3.997356 1.797603 3.421833 6.646613 4.304824 2.110118 2.843640 1.102534 3.423216 12.275283 0.421947 -0.165538 0.785427 0.193369 2.683623 9.566216 4.344595 2.697474 4.097565 2.273245 1.591091 12.933427 0.957127 3.982111 3.308205 1.824947 1.157402 7.941559 4.716394 2.770193 2.768108 0.964139 3.364107 8.468734 2.470793 3.678786 5.482581 1.568297 0.945789 2.217344 2.386759 2.590598 12.128860 3.543903 2.835000 10.143943 3.106430 3.538996 7.215442 2.346253 3.988537 11.646806 3.086228 2.216634 11.013609 2.805992 1.449885 3.167314 1.515696 2.511241 0.432555 1.276260 0.750769 6.071688 4.048329 0.817495 1.323367 2.492902 0.885295 7.404981 1.524536 4.406428 8.256292 2.041294 1.424157 9.378700 2.958904 0.894960 6.340261 2.265727 1.023161 2.002199 4.193018 4.577179 1.830006 2.355188 1.975588 7.207479 2.882000 3.929669 0.392331 2.087534 3.505037 5.609008 0.357944 2.825809 10.637606 2.910535 3.777923 1.802398 1.921584 3.872022 11.109041 2.532093 2.098719 8.350509 0.661257 2.953733 9.844830 -0.020258 1.914280 10.630757 6.069815 3.152960 1.362566 -1.209177 3.132161 11.586074 -0.082767 1.025838 12.062888 1.645716 2.571071 12.009257 -0.575229 3.812323 12.338309 0.979839 2.252125 11.132530 2.331543 1.539126 1.527128 3.797528 0.384877 0.270067 2.429448 2.595446 13.306621 1.145457 2.166958 6.660762 1.973723 1.708449 7.975152 3.658949 2.595092 3.739004 6.033396 3.810759 5.352471 4.007956 3.217913 3.339286 -0.003026 2.637669 13.335693 -0.246873 0.605495 10.353611 3.336700 3.759398 10.751467 0.159014 0.221764 5.723118 3.851024 3.582740 1.109588 5.227749 4.002144 4.975214 2.212030 1.062095 7.775522 0.292682 4.253413 8.156596 2.412974 3.587302 11.865903 4.024949 2.804057 2.706868 2.918560 1.181194 2.506596 2.529932 3.649569 5.878726 0.428884 4.290201 13.363531 2.782467 1.229565 12.190814 2.272871 1.274319 7.985074 -0.277368 2.244689 9.822248 2.410274 3.751922 11.514800 0.564174 2.610105 3.570779 2.375675 3.776806 11.849857 3.097417 4.123349 8.796192 1.532757 1.216447 12.764794 5.032067 3.563103 5.933080 4.696462 3.127604 0.973467 0.175540 1.871513 3.674070 1.051335 1.352844 4.810395 3.389188 2.273704 5.121763 2.571957 0.653894 0.909519 1.537180 4.067559 11.677212 1.420077 1.545033 1.590147 3.002425 1.448549 1.401189 2.288355 3.825114 6.064277 0.393585 -0.005478 11.504985 4.128570 0.498132 5.760204 2.179809 1.523341 2.060726 0.251329 2.385456 9.996171 -1.882209 1.334392 7.680792 1.855444 1.391742 7.604885 2.149175 3.027886 6.018649 2.272728 1.273712 1.978486 1.902364 2.269858 3.026569 1.836191 3.138458 10.429217 4.999605 4.338586 2.376735

Thank u,

Regards, Vijaya A R PhD Scholar NITK

On Tue, Mar 27, 2018 at 12:30 PM, QuanSheng Wu (吴泉生) < notifications@github.com> wrote:

@VijayaShivaprasad https://github.com/VijayaShivaprasad

Could you please put the projectors, atoms_position and the wannier_centres part together?

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/quanshengwu/wannier_tools/issues/24#issuecomment-376418424, or mute the thread https://github.com/notifications/unsubscribe-auth/Aj59H-jfeCWV30QiluxCwsrW_ojOFbq8ks5tieN2gaJpZM4S2gMK .

quanshengwu commented 6 years ago

@VijayaShivaprasad In the wt.in, you have 33 orbitals without spin degeneracy and SOC=0. That means you have 33 number of Wannier functions in total. Num_wann=33 should be included in the wannier90_hr.dat.

However, there are 98 lines of wannier_centres. I wonder how it happens? The wannier_centres can be obtained in the file wannier90.wout, where the projectors should also be found.

Could you post some the projectors and atomic positions in the wannier90.win and the wannier centers in the wannier90.wout?

VijayaShivaprasad commented 6 years ago

i am sorry QuanSheng Wu I am very new to wannier tools thanks i am learning lot while discussing with u i will check the things u mentioned and i will get back Thank you

Regards, Vijaya A R PhD Scholar NITK

On Tue, Mar 27, 2018 at 2:21 PM, QuanSheng Wu (吴泉生) < notifications@github.com> wrote:

@VijayaShivaprasad https://github.com/VijayaShivaprasad In the wt.in, you have 33 orbitals without spin degeneracy and SOC=0. That means you have 33 number of Wannier functions in total. Num_wann=33 should be included in the wannier90_hr.dat.

However, there are 98 lines of wannier_centres. I wonder how it happens? The wannier_centres can be obtained in the file wannier90.wout, where the projectors should also be found.

Could you post some the projectors and atomic positions in the wannier90.win and the wannier centers in the wannier90.wout?

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/quanshengwu/wannier_tools/issues/24#issuecomment-376446835, or mute the thread https://github.com/notifications/unsubscribe-auth/Aj59H5LPxDo1ma2vvVZRxUwM1vNE6usJks5tif10gaJpZM4S2gMK .

VijayaShivaprasad commented 6 years ago

Hi QuanSheng Wu,

I am attaching the .win file and wanniercenters, since projectors are random I cant extract it for wt.in so i tried with all possible ways for that molecule, every time i do get error as 'projections are wrong'

Regards, Vijaya A R PhD Scholar NITK

On Tue, Mar 27, 2018 at 4:54 PM, Vijaya A R vijayarangadi@gmail.com wrote:

i am sorry QuanSheng Wu I am very new to wannier tools thanks i am learning lot while discussing with u i will check the things u mentioned and i will get back Thank you

Regards, Vijaya A R PhD Scholar NITK

On Tue, Mar 27, 2018 at 2:21 PM, QuanSheng Wu (吴泉生) < notifications@github.com> wrote:

@VijayaShivaprasad https://github.com/VijayaShivaprasad In the wt.in, you have 33 orbitals without spin degeneracy and SOC=0. That means you have 33 number of Wannier functions in total. Num_wann=33 should be included in the wannier90_hr.dat.

However, there are 98 lines of wannier_centres. I wonder how it happens? The wannier_centres can be obtained in the file wannier90.wout, where the projectors should also be found.

Could you post some the projectors and atomic positions in the wannier90.win and the wannier centers in the wannier90.wout?

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/quanshengwu/wannier_tools/issues/24#issuecomment-376446835, or mute the thread https://github.com/notifications/unsubscribe-auth/Aj59H5LPxDo1ma2vvVZRxUwM1vNE6usJks5tif10gaJpZM4S2gMK .

quanshengwu commented 6 years ago

@VijayaShivaprasad If the projectors are random. Then, do it like this.

Find num_wann number in the wannier90.win. For example num_wann=8. Then set projectors like this:

when without soc, set SOC=0 and PROJECTORS 8 A s s s s s s s s

when with soc, set SOC=1 and PROJECTORS 4 A s s s s

If num_wann is too large, you can separate the lines like this PROJECTORS 2 2 A s s A s s