<div dir="ltr">Dear Thomas <div>please find input and output files for the same.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 1, 2019 at 5:07 PM Achintya Kumar <<a href="mailto:kumar.achintya14@gmail.com">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>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_-8121217998339858005gmail-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_-8121217998339858005gmail-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_-8121217998339858005gmail-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>
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<pre class="gmail-m_-8121217998339858005gmail-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_-8121217998339858005gmail-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>
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</blockquote>
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<div><br>
</div>
-- <br>
<div dir="ltr" class="gmail-m_-8121217998339858005gmail-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_-8121217998339858005gmail-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_-8121217998339858005gmail-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_-8121217998339858005gmail-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_-8121217998339858005gmail_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_signature"><div dir="ltr"><div>=========================</div><div>Achintya Priydarshi<br></div><div>Research Scholar </div><div>IIT Kanpur.</div><div>===========================</div></div></div>