<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Dear Peter,<div><br></div><div>Hello from Japan.</div><div>Thank you very much for your comment. I have always employed supercells, but the sign of the compensating charge was more subtle. In truth, for the MgO supercell example, I tried both -1 and +1 in case.inm, but I didn't see much different in the XSPEC spectra.<div><br></div><div><br></div><div>Paul<br><div><div>On Aug 27, 2014, at 16:11, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">About core-hole calculations for XSPEC or TELNES:<br><br>1) You need to make a sizable supercell !!! Maybe start with 16 atoms/cell, but 64 or more are even better. It is WRONG to make a core-hole calculation with just 2 Zn atoms/cell. Why: Consider reality: You excite only VERY few atoms in such a measurements (actually VERY few even means 1 out of 10^10 or less!!!), the majority of atoms remain in the ground state and can contribute to the screening. This is, what we want to simulate.<br><br>2) We need to have charge neutrality, i.e. the sum of nuclear charges and electronic charges must cancel. By removing 1 e- from one atom in the cell, you need to add this charge somewhere. 2 possibilities:<br>a) add it as valence electron (increase NE in case.in2; but don't forget to remove this e- AFTER the scf cycle and before calculation the spectra)<br>b) add a background charge in case.inm.<br>MSR1 -1.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm)<br>As the comment says, you should set this value to +1, when you have added an e-. For core holes, we have REMOVED an electron, thus we must set this to -1.0 !!!<br>You SHOULD ALWAYS CHECK your charge neutrality using<br>grep :NEC01 case.scf.<br><br>Now which method is better, a) or b) ???<br>In many cases there is NOT much difference, though in some cases there could be a difference.<br>Again, remember we want to simulate experiment as close as possible:<br>the Zn 1s electron will be excited (dipole rule) into Zn-4p electrons. The electronic structure of ZnO has mainly Zn-s and p character at the conduction band minimum, thus when we use method b), we actually add this e- into Zn-s+p states, which is "approximately" correct. However, since the Zn-4sp states are very delocalized states with little weight inside the Zn-sphere, I don't think it matters too much when you put the charge into the background.<br>An opposite example would be eg. CeO2, which has very localized Ce-4f states just above EF. When simulating O-K edges, it is NOT a good idea to add the e- into the valence, because it will go into LOCALIZED Ce-4f states and not contribute significantly to screen the core-hole on oxygen. The method b) would be better in this case. Of course, for Ce-M edges obviously method a) should be much better.<br><br>Hope this clarifies the unclear discussion on the mailing list.<br><br>Peter Blaha<br><br>-------------------------------<br>Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES<br>From: Paul Fons <<a href="mailto:paul-fons@aist.go.jp">paul-fons@aist.go.jp</a>><br>Date: 08/27/2014 06:37 AM<br>To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>Hi Kevin,<br> Are you sure you are correct for using "-1" in case.inm. I can reproduce the example from the Wien2K course (MgO supercell) just fine when I use a "+1" in case.inm. The documentation states that "1" adds another electron. From what I understand this is to compensate for the electron that is removed when a core hole is generated by changing the occupancy in case.inc. For the case of MgO.inc<br><br> 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<br>1,-1,2 ( N,KAPPA,OCCUP)<br> 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<br>1,-1,2 ( N,KAPPA,OCCUP)<br> 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<br>1,-1,2 ( N,KAPPA,OCCUP)<br> 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<br>1,-1,2 ( N,KAPPA,OCCUP)<br> 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<br>1,-1,2 ( N,KAPPA,OCCUP)<br> 0<br><br><br> I changed the second line to 1,-1,1 to make a core hole. I then compensated for the missing charge with case.inm to add a +1 background charge via<br><br>MSR1 1.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm)<br>0.20 mixing FACTOR for BROYD/PRATT scheme<br>1.00 1.00 PW and CLM-scaling factors<br>9999 8 idum, HISTORY<br><br>After this, I run a SCF calculation. When it is done, I then remove the charge from case.inm and carry out a XSPEC calculation. This is what I learned in the Wien2K course a couple of years ago when the developers had a seminar here in Japan. As I mentioned, the above procedure reproduces the MgO core hole present plot in the exercise notes. I would be very much interested in hearing if I am doing something incorrect.<br><br>Cheers,<br>Paul<br><br><br><br><br>-- <br><br> P.Blaha<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>Email: <a href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/">http://info.tuwien.ac.at/theochem/</a><br>--------------------------------------------------------------------------<br>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br></blockquote></div><br><div apple-content-edited="true">
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