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<p>Dear Mr. Blaha,</p>
<p><br>
</p>
<p><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">s</span><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">orry
for the delayed response, but </span>I would like to pick this up again. </p>
<p>I do understand that the Hamiltonian is large and that I have to solve it for every k-point.</p>
<p>If I run a calculation, I end up typically with around 120 bands. Then, if I understand correctly,</p>
<p>I have to solve a 120x120 Hamiltonian for each k-point? That is feasible. </p>
<p></p>
<p><br>
</p>
<p>My end goal is simply to calculate things like Berry phases, optical conductivities, <span style="font-size: 12pt;">electron </span></p>
<p><span style="font-size: 12pt;">densit</span><span style="font-size: 12pt;">ies, and energy bands</span><span style="font-size: 12pt;"> myself. Also I want to understand the band couplings </span><span style="font-size: 12pt;">at arbitrary</span></p>
<p><span style="font-size: 12pt;">k-points</span><span style="font-size: 12pt;">. I could visualize these if I had the
</span><span style="font-size: 12pt;">H_ij(k). </span></p>
<p><span style="font-size: 12pt;">You had mentioned that it is possible to print <span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">H_ij(k)</span> (or
hopefully save <span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">H_ij(k) to a file).</span></span></p>
<p><span style="font-size: 12pt;"></span></p>
<p><br>
</p>
<p>What I had originally intended is to obtain H_ij(k) from the electron density myself, once Wien2k</p>
<p>has finished a calculation, and thus finished approximating the electron density. To do this, it should</p>
<p>calculate some sum of basis functions. If I had the amplitudes for this sum, and the Hamiltonian as </p>
<p>a <span style="font-size: 12pt;">function of the density, I could set up very custom k-meshes, or recalculate bands </span><span style="font-size: 12pt;">on any </span></p>
<p><span style="font-size: 12pt;"></span><span style="font-size: 12pt;">machine without access to Wien2k, or visualize different contributions to the energies like exchange </span></p>
<p><span style="font-size: 12pt;">splittings or SOC resolved over k-space...</span><span style="font-size: 12pt;">or so I would think. </span><span style="font-size: 12pt;">I hope I'm not being naive here.</span></p>
<p><span style="font-size: 12pt;"></span></p>
<p><br>
</p>
<p>Trying to implement the latter paragraph is overkill and probably not too useful. </p>
<p>But if you could <span style="font-size: 12pt;">instruct me </span><span style="font-size: 12pt;">how to </span><span style="font-size: 12pt;">save </span><span style="font-size: 12pt;">the </span><span style="font-size: 12pt;">H_ij(k) </span><span style="font-size: 12pt;">to
a file, that would be very helpful. </span><span style="font-size: 12pt;">Can the </span></p>
<p><span style="font-size: 12pt;">eigenvectors be saved too? </span><span style="font-size: 12pt;">They are saved in the case.vector files (I guess?), but these I cannot read.</span></p>
<p><span style="font-size: 12pt;">I do understand that these files are massive, but I really would like to use them.</span></p>
<p><br>
</p>
<p>Kind regards,</p>
<p>SP.</p>
<p></p>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<p><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">-------------------------------------</span><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">-------------------------------------</span><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">-------------------------------------</span><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">-------------------------------------</span><br>
</p>
<p><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">Previous messages are below:</span></p>
<p>-------------------------------------<span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">-------------------------------------</span><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">-------------------------------------</span><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">-------------------------------------</span></p>
<p><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><br>
</span></p>
<p><br>
</p>
<p></p>
<div>Message: 1</div>
<div>Date: Wed, 1 Jun 2022 12:22:11 +0000</div>
<div>From: "Polatkan, Sascha" <sascha.polatkan@pi1.uni-stuttgart.de></div>
<div>To: "wien@zeus.theochem.tuwien.ac.at"</div>
<div> <wien@zeus.theochem.tuwien.ac.at></div>
<div>Subject: [Wien] Wavefunctions and System Hamiltonian</div>
<div>Message-ID: <451a1bb20bd04cfeb04509153b4a1d29@pi1.uni-stuttgart.de></div>
<div>Content-Type: text/plain; charset="iso-8859-1"</div>
<div><br>
</div>
<div>Greetings,</div>
<div><br>
</div>
<div>after I finished a calculation I would like to obtain the final wavefunctions of my system, and if possible, also the Hamiltonian.</div>
<div>I would like to do this, because I want to display system characteristics with my own code. Or maybe tweak something here and</div>
<div>there and observe what changes, to understand the system better. I'd like to have both k-space and real space representations.</div>
<div><br>
</div>
<div>If I understand right, I should be able to extract a list of spherical harmonics and interstitial orbitals for each atom, and constants</div>
<div>for weighting, which the Wien2k calculates for me.</div>
<div>The Hamiltonian should have a predefined set of elements from which I choose when I initialize the calculation. It should be obtainable</div>
<div>from the inputs already.</div>
<div>But I can't quite figure out how to get to the information. I hope you can help me out here.</div>
<div><br>
</div>
<div>Kind regards,</div>
<div>SP</div>
<div><br>
</div>
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<div>Message: 2</div>
<div>Date: Wed, 1 Jun 2022 20:24:51 +0200</div>
<div>From: Peter Blaha <pblaha@theochem.tuwien.ac.at></div>
<div>To: wien@zeus.theochem.tuwien.ac.at</div>
<div>Subject: Re: [Wien] Wavefunctions and System Hamiltonian</div>
<div>Message-ID:</div>
<div> <2bc0421b-1672-b6d5-d298-f3e109d45c8a@theochem.tuwien.ac.at></div>
<div>Content-Type: text/plain; charset=UTF-8; format=flowed</div>
<div><br>
</div>
<div>Please remember: You get number_of_k * number_of_bands "wavefunctions</div>
<div>in a solid". I.e. typically 1000-10000 wavefunctions.</div>
<div>So you need to know "which wf" you want to investigate in detail.</div>
<div><br>
</div>
<div> Otherwise, please read my respond a couple of weeks ago about wave</div>
<div>functions.</div>
<div><br>
</div>
<div>> after I finished a calculation I would like to obtain the final</div>
<div>> wavefunctions of my system, and if possible, also the Hamiltonian.</div>
<div>> I would like to do this, because I want to display system</div>
<div>> characteristics with my own code. Or maybe?tweak?something here and</div>
<div>> there and observe what changes, to understand the system better. I'd</div>
<div>> like to have both k-space and real space representations.</div>
<div>></div>
<div>> If I understand right, I should be able to extract a list of?spherical</div>
<div>> harmonics and interstitial orbitals for each atom, and constants</div>
<div>> for weighting, which the Wien2k?calculates for me.</div>
<div><br>
</div>
<div>--------------------------------------</div>
<div>I'm not sure how to understand this question. The Hamiltonian is kinetic</div>
<div>energy + eff.Potential.</div>
<div><br>
</div>
<div>Or do you mean the Hamilton matrix elements, H_ij(k). In principle you</div>
<div>can change the code and print this matrix. But the matrix is huge and</div>
<div>depends on k !</div>
<div><br>
</div>
<div>> The Hamiltonian should have a predefined set of elements from which I</div>
<div>> choose when I initialize the calculation. It should be obtainable</div>
<div>> from the inputs already.</div>
<div>> But I can't quite figure out how to get to?the information. I hope you</div>
<div>> can help me out here.</div>
<div>></div>
<div>> Kind regards,</div>
<div>> SP</div>
<br>
<p></p>
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