[Wannier] VASP2WANNIER interface problem

Conn ORourke conn.orourke at yahoo.co.uk
Tue May 24 10:06:05 CEST 2016


Hi Nisha, 

I had some trouble getting the library to play nice with VASP in the first instance. When I ran the code with the wannier90 flag turned on it didn't produce the correct wannier90.win file, just wrote the num_wann input (as in your case). The only compiler I could get it to work correctly with was the Intel mpi compilers, with mkl. 
If compilation isn't the problem, there is an example for using wannier90 with VASP here:Bandstructure of Si in GW (VASP2WANNIER90) - Vaspwiki

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| Bandstructure of Si in GW (VASP2WANNIER90) - VaspwikiDescription: calculation of the bandstructure of Si in GW using the VASP2WANNIER90 interface.  |
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| View on cms.mpi.univie.ac.at | Preview by Yahoo |
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which may be useful.
All the best, 
Conn
 

    On Tuesday, 24 May 2016, 5:55, Nisha Singh <singhnisha92 at gmail.com> wrote:
 

 Hi all,
I am new to wannier90 and recently compiled the code. To produce DFT results i use VASP so i recompiled VASP with wannier by adding -DVASP2WANNIER90 tag in the CPP line and adding the path of the libwannier.a in the LIB line. The copilation was successful but when i run the code to generate wannier.win file i get an error 
Error: You must specify num_wannError: examine the output/error file for details
The wannier.win file is generated but has only one line in it 
 num_wann =     8  ! set to NBANDS by VASP
Till now I could not figure out the mistake any help in this direction would be really helpful.
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