[Wannier] Wannier Digest, Vol 79, Issue 5

[Zikui Liu]

Has anyone found any problem in example 17 before? Thank you.


On Fri, Aug 22, 2014 at 3:00 AM, <wannier-request at quantum-espresso.org>
wrote:

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>    1. problem in tutorial example 17 (Zikui Liu)
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> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 21 Aug 2014 18:14:06 -0700
> From: Zikui Liu <zikuiliu at gmail.com>
> To: wannier at quantum-espresso.org
> Subject: [Wannier] problem in tutorial example 17
> Message-ID:
>         <
> CAD6LwKHb4ZF_oZQQFXA+Yy_RjOnmfp0fR1xcPfwFwhmoBEMpqQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
>
> I followed the tutorial of example 17 (Iron- Spin-orbit-coupled ...)
> stepwise, and met some problem at step 4 of using the pw2wannier90
> executable, i.e. no amn/mmn/spn files were created after running the
> executable.Instead, I only found the following information:
>
>      Program PW2WANNIER v.5.0.2 (svn rev. 9656) starts on 21Aug2014 at
> 20:12:12
>
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More details
> at
>      http://www.quantum-espresso.org/quote.php
>
>      Parallel version (MPI), running on     1 processors
>
>   Reading nscf_save data
>
>    Info: using nr1, nr2, nr3 values from input
>
>    Info: using nr1s, nr2s, nr3s values from input
>
>      IMPORTANT: XC functional enforced from input :
>      Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
>      EXX-fraction              =        0.00
>      Any further DFT definition will be discarded
>      Please, verify this is what you really want
>
>      WARNING: atomic wfc #  5 for atom type 1 has zero norm
>
>      G-vector sticks info
>      --------------------
>      sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
>      Sum         797     797    303                14171    14171    3319
>
>
>   Spin CASE ( non-collinear )
>
>   Wannier mode is: standalone
>
>   -----------------
>   *** Reading nnkp
>   -----------------
>
>   Checking info from wannier.nnkp file
>
>   - Real lattice is ok
>   - Reciprocal lattice is ok
>   - K-points are ok
>  projections data-block missing
>
> Thank you in advance for your help.
>
> ZK
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