[Wannier] Wannier 90 Interface with Espresso 5.1

Giovanni Pizzi giovanni.pizzi at epfl.ch
Sun Sep 14 11:28:36 CEST 2014

Dear Chaitanya Sharma,

Quantum ESPRESSO 5.1 already contains the most up-to-date version of the pw2wannier90.f90 interface.
Just compile the post-processing tools of Quantum ESPRESSO (make pp) and use the interface that is provided in the official distribution.

Actually, there have been a couple of bug fixes in the most recent Quantum ESPRESSO SVN version. The file is here:
even if I cannot guarantee that the same identical file will work as is on the "older" 5.1 release (but I think it should), in the case in which there have been other modifications to the internals of Quantum ESPRESSO in the meantime.

Giovanni Pizzi

Giovanni Pizzi
Post-doctoral Research Scientist
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124

On 14 Sep 2014, at 09:30, SRKC Sharma Yamijala wrote:

Dear Developer/user,

I would like to know whether the pw2wannier90.f90 file given on the website of wannier90 for espresso 5.0 will be compatible with the espresso 5.1 or not? Also, could you please let me know if there are any requirements other than the above file which I need to use to run wannier90 along with the espresso 5.1 version.

My mine aim to generate the hr.dat file (i.e. hamiltonian in real space). Also, may I know is there any utility to get the hamiltonian in K space (in wannier basis) from the hr.dat file either using espresso or through wannier90 (like the convham utility in WIEN2K).

Thanking you for your support,

P. S.: I am a Ph.D. student at CPMU, JNCASR. Webpage is given below for more details.

Chaitanya Sharma,
Prof. Pati's group,
Chemistry and Physics Materials unit,
Lab:: (080-2208) 2581, 2809
Wannier mailing list
Wannier at quantum-espresso.org<mailto:Wannier at quantum-espresso.org>

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