[Wannier] Regarding Spin-orbit coupling calculation in VASP5.4.4 with wannier90-2.0.1

[Aaron Mahler]

How many AX are in your unit cell? If it's 4, which I'm guessing it may be
since 13*4=52, you need to increase your num_wann to 52. Cheers,
-Aaron Mahler
Duke University

On Wed, Jun 13, 2018 at 11:57 PM, pachineela rambabu <rams.hcu at gmail.com>
wrote:

> Dear wannier90 users,
>                                I am trying to calculate the bandstructure
> of a binary compound *AX* with VASP.5.4.4to wannier90-2.0.1. I have done
> scf calculation in VASP and during nscf calculation, I gave the following
> in INCAR:
>
>
> *
> ISTART =
> 1;
>   ICHARG = 11;*
>
> *
> NBANDS = 96;*
>
> *
> LSORBIT = .TRUE.*
>
> *
> LWANNIER90 =
> .TRUE.
> LWRITE_MMN_AMN = .TRUE.*
>
> Also I made the wannier90.win file which contains the following:
>
>
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> *
> begin
> projections
> A : s; px; py; pz; dxy; dyz; dxz; dx2-y2;
> dz2
> X  : s; px; py;
> pz
> end projections
>                                    num_bands=    96
>
> num_wann =    13
>                                       spinors = .true.*
>
> When I run the calculation with vasp_ncl,it is giving following error:
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> * LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS
> ok, starting setup FFT: planning ... WAVECAR not read entering main
> loop       N       E                     dE             d eps       ncg
> rms          rms(c)DAV:   1     0.173292417271E+03    0.17329E+03
> -0.45606E+03832880   0.383E+02DAV:   2     0.102542135703E+01
> -0.17227E+03   -0.14929E+03869792   0.152E+02DAV:   3
> -0.153255423290E+02   -0.16351E+02   -0.15504E+02998112   0.496E+01DAV:
> 4    -0.156308114000E+02   -0.30527E+00   -0.30400E+00******
> 0.667E+00DAV:   5    -0.156350969360E+02   -0.42855E-02
> -0.42845E-02******   0.666E-01    0.818E+00DAV:   6
> -0.159099972360E+02   -0.27490E+00   -0.92851E-01******   0.553E+00
> 0.184E+00DAV:   7    -0.159152495406E+02   -0.52523E-02
> -0.41476E-02******   0.102E+00    0.102E+00DAV:   8
> -0.159081830533E+02    0.70665E-02   -0.10847E-02******   0.581E-01
> 0.519E-01DAV:   9    -0.159082175772E+02   -0.34524E-04
> -0.26205E-03******   0.202E-01    0.117E-01DAV:  10
> -0.159083532455E+02   -0.13567E-03   -0.50433E-04******   0.951E-02
> 0.734E-02DAV:  11    -0.159082251449E+02    0.12810E-03
> -0.50372E-05******   0.303E-02    0.160E-02DAV:  12
> -0.159082224057E+02    0.27392E-05   -0.64819E-06******   0.106E-02
> 0.825E-03DAV:  13    -0.159082224594E+02   -0.53658E-07
> -0.51464E-06******   0.735E-03 Projection   1 done. Projection   2
> done. Projection   3 done. Projection   4 done. Projection   5
> done. Projection   6 done. Projection   7 done. Projection   8
> done. Projection   9 done. Projection  10 done. Projection  11
> done. Projection  12 done. Projection  13 done. Projection  14
> done. Projection  15 done. Projection  16 done. Projection  17
> done. Projection  18 done. Projection  19 done. Projection  20
> done. Projection  21 done. Projection  22 done. Projection  23
> done. Projection  24 done. Projection  25 done. Projection  26
> done. Projection  27 done. Projection  28 done. Projection  29
> done. Projection  30 done. Projection  31 done. Projection  32
> done. Projection  33 done. Projection  34 done. Projection  35
> done. Projection  36 done. Projection  37 done. Projection  38
> done. Projection  39 done. Projection  40 done. Projection  41
> done. Projection  42 done. Projection  43 done. Projection  44
> done. Projection  45 done. Projection  46 done. Projection  47
> done. Projection  48 done. Projection  49 done. Projection  50
> done. Projection  51 done. Projection  52 done. MLWF_WANNIER90: ERROR:
> number of projections not equal to num_wann          52          26*
>
> Please rectifiy my problem. I hope I will get reply as soon as possible.
>
> Sincerely,
> --
> *P. Rambabu*
> PhD Scholor
> Physics, IIT Hyderabad
> Mobile: 9074508220.
>
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