<div dir="ltr">Dear Thomas<div>Thanks for your quick response</div><div>Further, I have calculated Polarization-Total Energy curve(W curve) by displacing atoms manually, now, I want to produce same curve from NEB.</div><div>But the images that I am getting by NEB are inconsistent with the manually displaced atoms one.</div><div>So can I compare these two or not?</div><div>Thanks and Regards   <br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 1, 2019 at 5:21 PM Thomas Brumme <<a href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
  
    
  
  <div bgcolor="#FFFFFF">
    Dear Achintya,<br>
    <br>
    so, you want to simulate the layer sliding in SnSe in a
    phospherene-like structure.<br>
    And you get a barrier height of 1.25 eV. Does this make sense? I
    don't know.<br>
    Maybe should ask this specific question if you want to know the
    answer. Maybe<br>
    you can find some published data on this kind of transition? Maybe
    your<br>
    colleagues can help. The input looks ok. Only suggestion I have: use
    climbing<br>
    image NEB which usually gives better transition states.<br>
    <br>
    Regards<br>
    <br>
    Thomas<br>
    <br>
    <div class="gmail-m_103251302637494099moz-cite-prefix">On 7/1/19 1:37 PM, Achintya Kumar
      wrote:<br>
    </div>
    <blockquote type="cite">
      
      <div dir="ltr">Dear Thomas
        <div>My input and output files are attached<br>
          <div>BEGIN<br>
            <br>
            BEGIN_PATH_INPUT<br>
            &PATH<br>
            restart_mode='from_scratch'<br>
            string_method='neb',<br>
            ds=2.D0,<br>
            opt_scheme="broyden",<br>
            num_of_images=15,<br>
            nstep_path = 60,<br>
            k_max=0.3D0,<br>
            k_min=0.20D0,<br>
            path_thr=0.1D0,<br>
            /<br>
            END_PATH_INPUT<br>
            BEGIN_ENGINE_INPUT<br>
            &CONTROL<br>
            prefix="snse"<br>
            outdir="./outdir",<br>
            pseudo_dir="/cad/QE/pseudopotentials/upf_files",<br>
            /<br>
            &SYSTEM<br>
            ibrav= 0,<br>
            celldm(1)=1.889725989,<br>
            nat= 4,<br>
            ntyp= 2,<br>
            ecutwfc= 40.0D0,<br>
            ecutrho= 200.0D0,<br>
            occupations= "fixed",<br>
            /<br>
            &ELECTRONS<br>
            conv_thr    = 1.D-6,<br>
            mixing_beta = 0.5D0,<br>
            /<br>
            &IONS<br>
            /<br>
            ATOMIC_SPECIES<br>
            Sn 118.71 Sn.pbe-dn-kjpaw_psl.0.2.UPF<br>
            Se 78.960 Se.pbe-n-kjpaw_psl.0.2.UPF<br>
            CELL_PARAMETERS (alat=  1.88972599)<br>
               4.393133495   0.000000000   0.000000000<br>
               0.000000000   4.245162285   0.000000000<br>
               0.000000000   0.000000000  25.000000000<br>
            <br>
            K_POINTS automatic<br>
            14 14 1 0 0 0<br>
            BEGIN_POSITIONS<br>
            FIRST_IMAGE<br>
            ATOMIC_POSITIONS angstrom<br>
            Sn       -0.27090369  0.000000000   11.151283650<br>
            Se        0.27090369  0.000000000   13.851931775<br>
            Sn       -2.467470438 2.122581143   13.848716350<br>
            Se        2.467470438 2.122581143   11.148068225<br>
            INTERMEDIATE_IMAGE<br>
            ATOMIC_POSITIONS angstrom<br>
            Sn       0.000000000 0.000000000   11.151283650<br>
            Se       0.000000000 0.000000000   13.851931775<br>
            Sn       2.196566748 2.122581143   13.848716350<br>
            Se       2.196566748 2.122581143   11.148068225<br>
            LAST_IMAGE<br>
            ATOMIC_POSITIONS angstrom<br>
            Sn       0.27090369  0.000000000   11.151283650<br>
            Se      -0.27090369  0.000000000   13.851931775<br>
            Sn       2.467470438 2.122581143   13.848716350<br>
            Se      -2.467470438 2.122581143   11.148068225<br>
            END_POSITIONS<br>
            END_ENGINE_INPUT<br>
            <br>
            END<br>
          </div>
        </div>
        <div>#############################################################</div>
        <div> activation energy (->) =   1.251588 eV<br>
               activation energy (<-) =   1.251588 eV<br>
          <br>
               image        energy (eV)        error (eV/A)      
           frozen<br>
          <br>
                   1     -17182.1943011            0.998235            T<br>
                   2     -17182.4628221            0.079139            F<br>
                   3     -17181.6722586            0.069784            F<br>
                   4     -17181.2913646            0.124247            F<br>
                   5     -17181.0750253            0.130701            F<br>
                   6     -17181.2203018            0.125583            F<br>
                   7     -17182.2031417            0.146372            F<br>
                   8     -17182.0989949            0.080510            F<br>
                   9     -17181.3352176            0.093461            F<br>
                  10     -17180.9427134            0.045147            F<br>
                  11     -17181.0428918            0.172851            F<br>
                  12     -17181.6282545            0.148683            F<br>
                  13     -17181.7506510            0.946514            F<br>
                  14     -17182.4631851            0.193101            F<br>
                  15     -17182.1943013            0.997393            T<br>
          <br>
               path length          = 32.289 bohr<br>
               inter-image distance =  2.306 bohr<br>
          <br>
             
 ---------------------------------------------------------------------------<br>
          <br>
          <br>
               neb: reached the maximum number of steps<br>
           <br>
               NEB          :     9h37m CPU       10h36m WALL<br>
          <br>
           <br>
             This run was terminated on:  22:39:42  14Jun2019          
           <br>
          <br>
=------------------------------------------------------------------------------=<br>
             JOB DONE.<br>
=------------------------------------------------------------------------------=<br>
        </div>
      </div>
      <br>
      <div class="gmail_quote">
        <div dir="ltr" class="gmail_attr">On Mon, Jul 1, 2019 at 4:58 PM
          Thomas Brumme <<a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>>
          wrote:<br>
        </div>
        <blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
          <div bgcolor="#FFFFFF"> Dear Achintya,<br>
            <br>
            without any info on how you made your NEB calculation, which
            system using this or that<br>
            parameter, we cannot judge if it is correct or not. If you
            don't want to or can't provide these<br>
            informations, then you need to discuss this with some
            locals. Your supervisor?<br>
            In general, if you want to know if an NEB makes sense you
            need to have an idea of the<br>
            potential energy surface and look at the final path...<br>
            <br>
            Thomas<br>
            <br>
            <div class="gmail-m_103251302637494099gmail-m_-4883957951565621400moz-cite-prefix">On
              7/1/19 12:02 PM, Achintya Kumar wrote:<br>
            </div>
            <blockquote type="cite">
              <div dir="ltr">Dear Thomas
                <div>How can I make sure that my neb calculation is
                  correct or not.</div>
              </div>
              <br>
              <div class="gmail_quote">
                <div dir="ltr" class="gmail_attr">On Mon, Jul 1, 2019 at
                  3:29 PM Achintya Kumar <<a href="mailto:kumar.achintya14@gmail.com" target="_blank">kumar.achintya14@gmail.com</a>>
                  wrote:<br>
                </div>
                <blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
                  <div dir="ltr">Dear Thomas
                    <div>I have done the same thing by splitting my path
                      in two separate paths, but I was just interested
                      to know whether it is possible or not to fix an
                      intermediate images.</div>
                    <div>Thanks for your answer. </div>
                  </div>
                  <br>
                  <div class="gmail_quote">
                    <div dir="ltr" class="gmail_attr">On Mon, Jul 1,
                      2019 at 1:55 PM Thomas Brumme <<a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>>
                      wrote:<br>
                    </div>
                    <blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
                      <div bgcolor="#FFFFFF"> Dear Achintya,<br>
                        <br>
                        I think that fixing an intermediate image is not
                        possible as this makes no sense.<br>
                        If an image is fixed, it is also an end point of
                        an elastic band... So, if you just<br>
                        split your path in two separate paths you can
                        fix this "intermediate" image.<br>
                        <br>
                        Cheerio<br>
                        <br>
                        Thomas<br>
                        <br>
                        <div class="gmail-m_103251302637494099gmail-m_-4883957951565621400gmail-m_2050018332888916959gmail-m_2701065876486740373moz-cite-prefix">On
                          7/1/19 8:19 AM, Achintya Kumar wrote:<br>
                        </div>
                        <blockquote type="cite">
                          <div dir="ltr">Hello 
                            <div>How can I kept frozen intermediate
                              images in NEB calculation? <br clear="all">
                              <div><br>
                              </div>
                              -- <br>
                              <div dir="ltr" class="gmail-m_103251302637494099gmail-m_-4883957951565621400gmail-m_2050018332888916959gmail-m_2701065876486740373gmail_signature">
                                <div dir="ltr">
                                  <div>=========================</div>
                                  <div>Achintya Priydarshi<br>
                                  </div>
                                  <div>Research Scholar </div>
                                  <div>IIT Kanpur.</div>
                                  <div>===========================</div>
                                </div>
                              </div>
                            </div>
                          </div>
                          <br>
                          <fieldset class="gmail-m_103251302637494099gmail-m_-4883957951565621400gmail-m_2050018332888916959gmail-m_2701065876486740373mimeAttachmentHeader"></fieldset>
                          <pre class="gmail-m_103251302637494099gmail-m_-4883957951565621400gmail-m_2050018332888916959gmail-m_2701065876486740373moz-quote-pre">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="gmail-m_103251302637494099gmail-m_-4883957951565621400gmail-m_2050018332888916959gmail-m_2701065876486740373moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso" target="_blank">www.max-centre.eu/quantum-espresso</a>)
users mailing list <a class="gmail-m_103251302637494099gmail-m_-4883957951565621400gmail-m_2050018332888916959gmail-m_2701065876486740373moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>
<a class="gmail-m_103251302637494099gmail-m_-4883957951565621400gmail-m_2050018332888916959gmail-m_2701065876486740373moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
                        </blockquote>
                        <br>
                        <pre class="gmail-m_103251302637494099gmail-m_-4883957951565621400gmail-m_2050018332888916959gmail-m_2701065876486740373moz-signature" cols="72">-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: <a class="gmail-m_103251302637494099gmail-m_-4883957951565621400gmail-m_2050018332888916959gmail-m_2701065876486740373moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>
</pre>
                      </div>
                    </blockquote>
                  </div>
                  <br clear="all">
                  <div><br>
                  </div>
                  -- <br>
                  <div dir="ltr" class="gmail-m_103251302637494099gmail-m_-4883957951565621400gmail-m_2050018332888916959gmail_signature">
                    <div dir="ltr">
                      <div>=========================</div>
                      <div>Achintya Priydarshi<br>
                      </div>
                      <div>Research Scholar </div>
                      <div>IIT Kanpur.</div>
                      <div>===========================</div>
                    </div>
                  </div>
                </blockquote>
              </div>
              <br clear="all">
              <div><br>
              </div>
              -- <br>
              <div dir="ltr" class="gmail-m_103251302637494099gmail-m_-4883957951565621400gmail_signature">
                <div dir="ltr">
                  <div>=========================</div>
                  <div>Achintya Priydarshi<br>
                  </div>
                  <div>Research Scholar </div>
                  <div>IIT Kanpur.</div>
                  <div>===========================</div>
                </div>
              </div>
            </blockquote>
            <br>
            <pre class="gmail-m_103251302637494099gmail-m_-4883957951565621400moz-signature" cols="72">-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: <a class="gmail-m_103251302637494099gmail-m_-4883957951565621400moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>
</pre>
          </div>
        </blockquote>
      </div>
      <br clear="all">
      <div><br>
      </div>
      -- <br>
      <div dir="ltr" class="gmail-m_103251302637494099gmail_signature">
        <div dir="ltr">
          <div>=========================</div>
          <div>Achintya Priydarshi<br>
          </div>
          <div>Research Scholar </div>
          <div>IIT Kanpur.</div>
          <div>===========================</div>
        </div>
      </div>
    </blockquote>
    <br>
    <pre class="gmail-m_103251302637494099moz-signature" cols="72">-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: <a class="gmail-m_103251302637494099moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>
</pre>
  </div>

</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div>=========================</div><div>Achintya Priydarshi<br></div><div>Research Scholar </div><div>IIT Kanpur.</div><div>===========================</div></div></div>