<div dir="ltr">Hi,<div><br></div><div>Thank you for your explanation. But one is usually interested in the band structure of the unit cell or even the primitive cell. I am asking because I am doing defect calculations, so I want to figure out the defect effect on the unit cell band structure, which is widely used for the community.  In general, the calculation of a unit cell with n*n*n k mesh is the same thing as the calculation with n*n*n supercell with only Gamma point.  The eigenstates are all there, so I am wondering if anyone has done similar mappings.</div><div><br></div><div>Best,</div><div>Xiaoming <br><br>On Friday, September 22, 2017 at 3:31:46 AM UTC-4, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>you can get a band structure calculation at the end of a gamma point 
<br>optimization using
<br>
<br> CP2K_INPUT / FORCE_EVAL / DFT / PRINT / BAND_STRUCTURE
<br>
<br>BUT no hybrid functionals for k-points !!!
<br>
<br>regards
<br>
<br>Juerg
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<br>Juerg Hutter                         Phone : ++41 44 635 4491
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<br>From: Xiaoming Wang 
<br>Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="X44w77ixBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>
<br>Date: 09/22/2017 03:59AM
<br>Subject: [CP2K:9471] Full band structure from Gamma point calculation
<br>
<br>Hello,
<br>Is there a way to get the band structure (E~k relation) from a supercell gamma only calculation? Or is it possible to get the gamma point orbital energies unfolded back on a corresponding (4*4*4 supercell gamma point to unit cell with 4*4*4 k mesh ) regular k mesh of the unit cell? 
<br>Best,
<br>Xiaoming
<br>
<br>
<br>
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