<div>It is a static calculation, so iteration = 0. I redid the calculation with cell optimization. Didn't seem much of change. Here at the plots using the occupation first and the density second. I set fermi level to be 0, and it doesn't put it anywhere near the VBM like we expect. In the second case it looks like there is a gap, but its too big. <br></div><div><br></div><div>Any knowledge maybe about the definition of fermi level? Maybe that's where I'm tripping up.</div><img alt="Screen Shot 2022-06-02 at 1.00.02 PM.png" data-iml="13645822" width="860px" height="578px" src="cid:439784b3-53fa-449e-bd7f-12822c98aa5b"><div>Do you know anything about the fermi level definition?</div><div><img alt="Screen Shot 2022-06-02 at 12.59.51 PM.png" data-iml="13634042" width="866px" height="578px" src="cid:751f1c42-c5a2-4be0-a8f3-b7d9dd13adad"><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, June 2, 2022 at 9:04:42 AM UTC-7 wave...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi<div><br></div><div>It's not clear to me why you are looking at the first step. Did it converge in just one step?</div><div><br></div><div>At any rate, you'll notice a difference between &DOS and &PDOS. PDOS returns values per orbital (s, p, d, f). If I understand it correctly, the density is the DOS as a solid state physicist would understand it, and occupation gives you a fractional filling at that energy. Not quite the same thing.</div><div><br></div><div>Regards</div><div>Sam<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, June 1, 2022 at 7:39:20 PM UTC+2 <a href data-email-masked rel="nofollow">nwi...@berkeley.edu</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi everyone, <div><br></div><div>I know that DOS and points aren't what people first think of when using cp2k, but the functionality does seem to be there in some limited way... </div><div><br></div><div>Anyway, I'm wondering how to properly use it, because my test case doesn't look right. I'm running a point calculation on GaAs with a 16x16x16 Monkhorst-Pack pack grid and then printing the total DOS. I then take the columns from the DOS file (head attached) and plot energy (column 1) against occupation (column 3) using the reported Fermi energy from the output file of ~0.14 Ha. This results in a DOS where the Fermi energy does not line up with the VBM. What's more, if I visually inspect this DOS, the band gap of GaAs is >1eV. While that is closer to the experimental value, the reported band gap using GGA PBE is closer to 0.3eV. </div><div><br></div><div>Questions:</div><div>(1) What is the distinction between columns 2 and 3 in the DOS file? They give similar, but not equivalent looking dos plots.</div><div>(2) Is the Fermi energy printed in the output file the same as the Fermi energy of the DOS, or is it defined different?</div><div><br></div><div>I've attached my input file for reference. Thanks in advance.</div><div><p> # DOS at iteration step i = 0</p>
<p> Energy[a.u.] Density Occupation</p>
<p> -0.40682067 0.0009 0.0957</p>
<p> -0.40582067 0.0015 0.1543</p>
<p> -0.40482067 0.0000 0.0000</p>
<p> -0.40382067 0.0000 0.0000</p>
<p> -0.40282067 0.0034 0.3516</p>
<p> -0.40182067 0.0026 0.2656</p>
<p> -0.40082067 0.0038 0.3828</p>
<p> -0.39982067 0.0000 0.0000</p></div><div><br></div><div><img alt="Screen Shot 2022-06-01 at 10.32.10 AM.png" width="534px" height="350px" src="https://groups.google.com/group/cp2k/attach/3b325621f9218/Screen%20Shot%202022-06-01%20at%2010.32.10%20AM.png?part=0.1&view=1"><br></div></blockquote></div></blockquote></div>
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