[Wannier] Question on skip_B1_tests variable

[Carissa Wu]

Dear Dominik,

Thank you for your help! I will install Wannier90 version 2.1 and try it.

Thanks again,

Carissa

On Thu, Aug 3, 2017 at 8:51 AM, Dominik Gresch <greschd at phys.ethz.ch> wrote:

> Dear Carissa,
>
> Exactly, you don't have to set the shell_list variable anymore. Setting
> the nnkpts block is already implemented, just use the "wannier90_full"
> k-points function instead of "wannier90". You can have a look at this
> example
> <https://github.com/Z2PackDev/Z2Pack/blob/master/2.1.x/examples/fp/Bi_qe_6/run.py>
> with Quantum Espresso that uses this interface.
>
> Best regards,
>
> Dominik
>
> On 03.08.2017 14:47, Carissa Wu wrote:
>
> Dear Dominik,
>
> Thank you so much, that was the problem. I was actually using Wannier90
> version 2.0; I will try to reinstall version 2.1.
>
> Regarding nnkpts, does this mean I do not have to set the variable
> shell_list to 1 in my wannier90.win file anymore? And simply implement the
> nnkpts block in my python code instead?
>
> Thanks,
>
> Carissa
>
> On Thu, Aug 3, 2017 at 3:41 AM, Dominik Gresch <greschd at phys.ethz.ch>
> wrote:
>
>> Dear Carissa,
>>
>> In Wannier90 2.1, the skip_b1_tests input variable is indeed implemented.
>> Can you double-check in the Wannier output file that this is the version
>> you are running? ABINIT can be sneaky about downloading / installing its
>> "fallback" Wannier90 version during the install.
>>
>> It's also worth noting that with Wannier90 2.1, you should no longer need
>> the 'skip_b1_tests' input variable. Instead, you can let Z2Pack write the
>> 'nnkpts' block, which explicitly specifies the overlaps to be computed.
>> There relevant documentation can be found here
>> <http://z2pack.ethz.ch/doc/2.1/tutorial/system.html#wannier90-2-1-and-newer>
>> .
>>
>> Best regards,
>>
>> Dominik
>>
>> On 03.08.2017 02:21, Carissa Wu wrote:
>>
>> Hello,
>>
>> I am a new user with Wannier90. I am currently trying to utilize
>> Wannier90 with Z2pack to calculate the Z2 invariant for PbTaSe2. I tried to
>> set the variable skip_B1_tests to true in my wannier90.win file (because
>> the Z2 pack website said that Wannier90 would be compatible with Z2pack if
>> skip_B1_tests=.TRUE.), but I got an error message that said "unrecognizable
>> input variable." Is skip_B1_tests implemented in Wannier90? I am using
>> version 2.1.0.
>>
>> Thank you very much!
>>
>> Carissa
>>
>>
>> _______________________________________________
>> Wannier mailing listWannier at quantum-espresso.orghttp://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>
>>
>>
>
>
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