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</style></head><body style='font-family: Helvetica, Arial, sans-serif; font-size: 13px; '><div id="GroupWiseSection_1523459759000_Stefan.Seidl@physik.uni-regensburg.de_82904A500C1900008E58182FD00C9087_" class="GroupWiseMessageBody"><div>Dear Lorenzo Paulatto,</div><br><br><div>thanks a lot for your message and the 4 possible ways how to calculate "band structure with hybrid functional eg HSE".</div><div>My answering took a while, because I wanted first to do the calculation you recommended me!</div><br><div>I choosed "Way 1":</div><div>- adding a k-point list with weight 0</div><div>- setting an extra q grid with the parameters nqx1, nqx2, nqx3</div><div> (it holds: nqx1 * n = kpoint1, with n is integer) </div><div> - setting: nosym =.true.,</div><div> noinv=.true.</div><span> </span></div><div id="GroupWiseSection_1523459759000_Stefan.Seidl@physik.uni-regensburg.de_82904A500C1900008E58182FD00C9087_" class="GroupWiseMessageBody"><span class="GroupwiseReplyHeader">But something is disturbing. This is the error message from "CRASH":</span></div><div id="GroupWiseSection_1523459759000_Stefan.Seidl@physik.uni-regensburg.de_82904A500C1900008E58182FD00C9087_" class="GroupWiseMessageBody"><span class="GroupwiseReplyHeader"><div id="GroupWiseSection_1523459759000_Stefan.Seidl@physik.uni-regensburg.de_82904A500C1900008E58182FD00C9087_" class="GroupWiseMessageBody">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div id="GroupWiseSection_1523459759000_Stefan.Seidl@physik.uni-regensburg.de_82904A500C1900008E58182FD00C9087_" class="GroupWiseMessageBody"> task # 16</div><div id="GroupWiseSection_1523459759000_Stefan.Seidl@physik.uni-regensburg.de_82904A500C1900008E58182FD00C9087_" class="GroupWiseMessageBody"> from efermig : error # 1</div><div id="GroupWiseSection_1523459759000_Stefan.Seidl@physik.uni-regensburg.de_82904A500C1900008E58182FD00C9087_" class="GroupWiseMessageBody"> internal error, cannot bracket Ef</div><div id="GroupWiseSection_1523459759000_Stefan.Seidl@physik.uni-regensburg.de_82904A500C1900008E58182FD00C9087_" class="GroupWiseMessageBody"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><br><div>Can you tell me please, why it is not working? I calculated a standard scf calculation for silicon! Preventive I added my input and output file in the appendix. Thanks a lot.</div><br><div>Best,</div><div>Stefan Seidl</div><br><br>>>> Lorenzo Paulatto <paulatz@gmail.com> 08.04.18 20.46 Uhr >>><br></span>> Is there a workaround?<br><br>Hello,<br>The problem is quite fundamental, because in order to get the Fock <br>operator at a certain k-point you need the wavefunctions on a grid that <br>is commensurate with it, this can only be done self-consistently.<br><br>However, there are a few things you can do.<br><br>1. I think you can add k-points to the scf calculation with weight zero, <br>this is boring (you'll have to specify he grid and the path by hand) and <br>very computationally expensive.<br><br>2. you can interpolate the Fock operator, this should be possible if it <br>is expressed om a basis of localized wavrfunctions. There is some <br>development in this direction, but I don't know if it has been <br>implemented already by someone.<br><br>3. You could interpolate the wavefunctions, from Wannier functions. This <br>is probably impossible in practice.<br><br>4. You can interpolate the Hamiltonian, passing through a Wannier basis <br>representation. This is possible, I have done it, and I've put an <br>example in the git developement branch <br>(PP/examples/W90_open_grid_example/). But you need to know, or learn, <br>how to use Wannier90 (which is a useful skill regardless), and to use <br>the developement version of qe.<br><br>kind regards<br><br>> <br>> <br>> Best,<br>> Stefan Seidl<br>> <br>> <br>> _______________________________________________<br>> users mailing list<br>> users@lists.quantum-espresso.org<br>> https://lists.quantum-espresso.org/mailman/listinfo/users<br>> <br><br>-- <br>Lorenzo Paulatto - Paris<br>_______________________________________________<br>users mailing list<br>users@lists.quantum-espresso.org<br>https://lists.quantum-espresso.org/mailman/listinfo/users<br><br></div></body></html>