[Wannier] Reg: How to generate amn and mmn files using wannier90-2.0.0 with VASP544 for SOC case

Tue Nov 13 10:18:38 CET 2018

Dear Rambabu,

>From the vaspwiki it is written as bellow.

*N.B.*: At present the VASP2WANNIER90 interface works with WANNIER90 v1.2,
not with WANNIER90 v2.0 (yet).

Please have a look at https://cms.mpi.univie.ac.at/wiki/index.php/LWANNIER90

Thanking you.

On Tue, Nov 13, 2018 at 10:51 AM pachineela rambabu <rams.hcu at gmail.com>
wrote:

> Dear wannier forum,
>                                     I tried to generate mmn and amn files
> with SOC for Li2CaSn. This is my wannier90.win input:
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> *begin projectionsLi : sCa : s; p; dSn : s; p; dend projections num_bands
> =    96 num_wann  =    40*
> * spinors         = .true.*
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> Then I run, vasp_ncl, but I am getting the 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     0.348492164021E+03    0.34849E+03
> -0.11750E+04153936   0.782E+02DAV:   2     0.428986980045E+02
> -0.30559E+03   -0.27944E+03132608   0.316E+02DAV:   3
> 0.781613476478E+00   -0.42117E+02   -0.40960E+02161968   0.771E+01DAV:
> 4    -0.528927419461E+01   -0.60709E+01   -0.59223E+01246576
> 0.223E+01DAV:   5    -0.537153039668E+01   -0.82256E-01
> -0.82234E-01157216   0.299E+00    0.257E+01DAV:   6
> -0.106881550815E+02   -0.53166E+01   -0.18627E+00254064   0.927E+00
> 0.110E+01DAV:   7    -0.119119719252E+02   -0.12238E+01
> -0.35651E-01161152   0.379E+00    0.164E+00DAV:   8
> -0.119185383399E+02   -0.65664E-02   -0.14901E-01167168   0.186E+00
> 0.841E-01DAV:   9    -0.119273973731E+02   -0.88590E-02
> -0.16142E-02168336   0.886E-01    0.212E-01DAV:  10
> -0.119285679205E+02   -0.11705E-02   -0.34128E-03169104   0.275E-01
> 0.923E-02DAV:  11    -0.119287263021E+02   -0.15838E-03
> -0.47571E-04168528   0.999E-02    0.404E-02DAV:  12
> -0.119288028576E+02   -0.76556E-04   -0.99832E-05160496   0.450E-02
> 0.123E-02DAV:  13    -0.119288068637E+02   -0.40061E-05
> -0.11304E-05160336   0.161E-02    0.643E-03DAV:  14
> -0.119288074278E+02   -0.56411E-06   -0.20388E-06159296
> 0.688E-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. Projection  53 done. Projection  54
> done. Projection  55 done. Projection  56 done. Projection  57
> done. Projection  58 done. Projection  59 done. Projection  60
> done. Projection  61 done. Projection  62 done. Projection  63
> done. Projection  64 done. Projection  65 done. Projection  66
> done. Projection  67 done. Projection  68 done. Projection  69
> done. Projection  70 done. Projection  71 done. Projection  72
> done. Projection  73 done. Projection  74 done. Projection  75
> done. Projection  76 done. Projection  77 done. Projection  78
> done. Projection  79 done. Projection  80 done. MLWF_WANNIER90: ERROR:
> number of projections not equal to num_wann          80          40*
> Please help me how to get amn and mmn files for SCO case.
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> Sincerely,
>
>
> --
> *P. Rambabu*
> PhD Scholor
> Physics, IIT Hyderabad
> Mobile: 9074508220.
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>

-- 
*P.V.SREENIVASA REDDY*

*Research ScholarDepartment of Physics *
*Indian Institute of Technology*
*Hyderabad*
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