[Wannier] Error reported when running postw90.x

[Giovanni Pizzi]

Dear dwz,
first of all I remind you that you should sign your emails with your 
name and affiliation.

Regarding your problem: some modules of postw90.x need to have 
information about the spin (e.g. the berry and orbital magnetization 
parts, examples 18-19). Other modules of postw90.x instead can work also 
without this information (see e.g. example 17). Therefore, if you are 
interested in one of the applications that require this additional spin 
information, the .spn file is required.

Since the additional features were added only one month ago, when 
Wannier90 version 2.0 came out, it is very probable that most interfaces 
are still not able to produce this file. Since one of the codes that the 
Wannier90 developers use is Quantum ESPRESSO, we provided the 
implementation for QE in the pw2wannier90.x interface, but it is indeed 
very probable that the VASP interface does not have this feature yet.

What you can do is to try to ask the VASP2WANNIER developers if they are 
willing to introduce the new features in the code, if they did not do it 
yet.

Best,
Giovanni Pizzi


On 11/14/2013 03:51 AM, dwz wrote:
> Dear Wannier developers & experts
> I am using  vasp2wannier , but when running postw90.x , Error: Problem 
> opening input file wannier90.spn  .
> Here is my work :
> 1. Run vasp with LWANNIER90=.TRUE. -tag in INCAR and the vasp2wannier 
> function will yield the wannier.win wannier.amn wannier.mmn and 
>  wannier.wout   files.
> 2.  Run wannier to cal the MLWF
> 3.  Add some Berry curvature plots parameters in wannier.win  as 
> example18 in the Wannier tutorial book , reading
>  fermi_energy = [insert your value here]
>  berry_curv_unit = bohr2
>  kpath = true
>  kpath_task = bands+curv
>  kpath_bands_colour = spin
>  kpath_num_points = 1000
> 4. Run postw90.x . Then is my bug report in wannier.wpout file Error: 
> Problem opening input file wannier90.spn  .
> Since most calculations in official wannier mtrls are performed by 
> pw2wannier ,   the lack of vasp2wannier info make my situation really 
> murky .So, how to avoid postw.x reading wannier90.spn ? If the spn 
> file is really necessary , how to generate it ? It seems that 
> pw2wannier can generate this file ,does vasp2wannier function also do 
> (if so , should I add some extra tag in INCAR file ) ?
> Any response will be appreciated
> Best !
>
>
>
>
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-- 
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124

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