[Wannier] Regarding Spin-orbit coupling calculation in VASP5.4.4 with wannier90-2.0.1
Aaron Mahler
m.tesseracted at gmail.com
Thu Jun 14 16:58:20 CEST 2018
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:
>
>
>
>
>
>
>
>
> *
> 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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