<div dir="ltr">Dear Dominik,<div><br></div><div>Thank you for your help! I will install Wannier90 version 2.1 and try it. </div><div><br></div><div>Thanks again,</div><div><br></div><div>Carissa</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Aug 3, 2017 at 8:51 AM, Dominik Gresch <span dir="ltr"><<a href="mailto:greschd@phys.ethz.ch" target="_blank">greschd@phys.ethz.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
  
    
  
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    <p>Dear Carissa,</p>
    <p>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 <a href="https://github.com/Z2PackDev/Z2Pack/blob/master/2.1.x/examples/fp/Bi_qe_6/run.py" target="_blank">this
        example</a> with Quantum Espresso that uses this interface.</p>
    <p>Best regards,</p>
    <p>Dominik<br>
    </p><div><div class="h5">
    <br>
    <div class="m_-4981538221620339519moz-cite-prefix">On 03.08.2017 14:47, Carissa Wu wrote:<br>
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      <div dir="ltr">
        <div>Dear Dominik,</div>
        <div><br>
        </div>
        Thank you so much, that was the problem. I was actually using
        Wannier90 version 2.0; I will try to reinstall version 2.1. 
        <div><br>
        </div>
        <div>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?</div>
        <div><br>
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        <div>Thanks,</div>
        <div><br>
        </div>
        <div>Carissa</div>
      </div>
      <div class="gmail_extra"><br>
        <div class="gmail_quote">On Thu, Aug 3, 2017 at 3:41 AM, Dominik
          Gresch <span dir="ltr"><<a href="mailto:greschd@phys.ethz.ch" target="_blank">greschd@phys.ethz.ch</a>></span>
          wrote:<br>
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              <p>Dear Carissa,</p>
              <p>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.</p>
              <p>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 <a href="http://z2pack.ethz.ch/doc/2.1/tutorial/system.html#wannier90-2-1-and-newer" target="_blank">here</a>.</p>
              <p>Best regards,</p>
              <p>Dominik<br>
              </p>
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                <div class="m_-4981538221620339519h5"> <br>
                  <div class="m_-4981538221620339519m_-6490375038261458118moz-cite-prefix">On
                    03.08.2017 02:21, Carissa Wu wrote:<br>
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                    <div dir="ltr">Hello,
                      <div><br>
                      </div>
                      <div>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. </div>
                      <div><br>
                      </div>
                      <div>Thank you very much!</div>
                      <div><br>
                      </div>
                      <div>Carissa</div>
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