<div dir="ltr">Using "-1.0" is correct. <div><br></div><div>I tried the files and the amount of charge that sloshes around is just enormous ... Maybe there's a way of getting it to converge, but I think you need a supercell for ZnO EELS anyway, so I'd recommend getting a 2x2x2 supercell started and seeing if that converges normally.</div>
<div><br></div><div>Cheers</div><div><br></div><div>Kevin</div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Aug 26, 2014 at 9:16 AM, Hajar Nejati <span dir="ltr"><<a href="mailto:hajar.nejatipoor@yahoo.com" target="_blank">hajar.nejatipoor@yahoo.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="color:#000;background-color:#fff;font-family:bookman old style,new york,times,serif;font-size:14pt"><div>
<span>Dear McDermott</span></div><div style="color:rgb(0,0,0);font-size:19px;font-family:'bookman old style','new york',times,serif;font-style:normal;background-color:transparent"><span>Thanks for your help.</span></div>
<div style="color:rgb(0,0,0);font-size:19px;font-family:'bookman old style','new york',times,serif;font-style:normal;background-color:transparent">As there is in the page 122 of the latest version of wien2k user's guide, for core hole approximation, I set -1.0 in the case.inm because I have not neutralized the bulk of the ZnO by additional valence electron. are you sure about you comment? can you explain it?</div>
<div style="color:rgb(0,0,0);font-size:19px;font-family:'bookman old style','new york',times,serif;font-style:normal;background-color:transparent"><br></div><div style="color:rgb(0,0,0);font-size:19px;font-family:'bookman old style','new york',times,serif;font-style:normal;background-color:transparent">
As you recommended, I use the super cell for Zn K ELNES.</div><div style="color:rgb(0,0,0);font-size:19px;font-family:'bookman old style','new york',times,serif;font-style:normal;background-color:transparent">
<br></div><div><br></div> <div style="font-family:'bookman old style','new york',times,serif;font-size:14pt"> <div style="font-family:HelveticaNeue,'Helvetica Neue',Helvetica,Arial,'Lucida Grande',sans-serif;font-size:12pt">
<div dir="ltr"> <hr size="1"> <font face="Arial"> <b><span style="font-weight:bold">From:</span></b> McDermott Eamon John Gordon <<a href="mailto:eamon.mcdermott@tuwien.ac.at" target="_blank">eamon.mcdermott@tuwien.ac.at</a>><br>
<b><span style="font-weight:bold">To:</span></b> "<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>" <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>> <br>
<b><span style="font-weight:bold">Sent:</span></b> Tuesday, August 26, 2014 4:21 AM<div><div class="h5"><br> <b><span style="font-weight:bold">Subject:</span></b> Re: [Wien] QTL-B error for Zn K-edge ELNES<br> </div></div>
</font> </div><div><div class="h5"> <div><br>You should use an "extra electron charge" of 1.0 in case.inm when<br clear="none">removing a core electron, not -1.0 as you have. Currently you are<br clear="none">effectively removing two electrons from the system (the core and a<br clear="none">
background charge).<br clear="none"><br clear="none">I would also recommend using a supercell when doing a core hole<br clear="none">calculation. I have had experience in the past with QTL-B errors when a<br clear="none">
core hole is not sufficiently isolated.<br clear="none"><br clear="none">Regards,<br clear="none"><br clear="none">-- <br clear="none">Eamon McDermott, M.Sc.<br clear="none">Institute of Materials Chemistry, TU Wien<br clear="none">
<a shape="rect" href="mailto:eamon.mcdermott@tuwien.ac.at" target="_blank">eamon.mcdermott@tuwien.ac.at</a><br clear="none">Office: +43 (1) 58801-165304<br clear="none">Scheduling: <a shape="rect" href="http://doodle.com/eamon.mcdermott" target="_blank">http://doodle.com/eamon.mcdermott</a><br clear="none">
<br clear="none"><br clear="none"><br clear="none">On Tue, 2014-08-26 at 04:12 -0700, Hajar Nejati wrote:<br clear="none">> Dear Dr. Jorissen<br clear="none">> I attached zno.strcuct, zno.in1c, zno.in2c, zno.inc and zno.inm for<br clear="none">
> corehole in the unit-cell.<br clear="none">> Can you cheak my input files and help what is wrong?<br clear="none">> Thank you for your help<br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">
> ______________________________________________________________________<br clear="none">> From: Kevin Jorissen <<a shape="rect" href="mailto:kevinjorissenpdx@gmail.com" target="_blank">kevinjorissenpdx@gmail.com</a>><br clear="none">
> To: A Mailing list for WIEN2k users <<a shape="rect" href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>> <br clear="none">> Sent: Tuesday, August 26, 2014 1:20 AM<br clear="none">
> Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES<br clear="none">> <br clear="none">> <br clear="none">> In recent versions of WIEN such a large version of QTL-B almost always<br clear="none">> indicates an error in the input files. Case.struct is likely fine<br clear="none">
> since the ground-state calculation works fine. There may be a problem<br clear="none">> with the core hole? Are you sure that case.struct, case.inc, and<br clear="none">> case.in2(c) match? <br clear="none">
> <br clear="none">> <br clear="none">> Cheers,<br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> Kevin Jorissen<br clear="none">> <br clear="none">> <br clear="none">
> <br clear="none">> <br clear="none">> On Mon, Aug 25, 2014 at 6:20 AM, Hajar Nejati<br clear="none">> <<a shape="rect" href="mailto:hajar.nejatipoor@yahoo.com" target="_blank">hajar.nejatipoor@yahoo.com</a>> wrote:<br clear="none">
> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> Dear wien2k users and developers<br clear="none">
> <br clear="none">>
<br clear="none">> I want to calculate Zn K-edge ELNES of the bulk wurtzite ZnO.<br clear="none">> For calculating the ELNES of bulk without core-hole<br clear="none">> approximation, I have no problem. The scf run succesfully as<br clear="none">
> well as ELNES.<br clear="none">> for core-hole, I set in the structure:<br clear="none">> <br clear="none">> <br clear="none">> spacegroup=156 (P3m1)<br clear="none">
> Zn1 1/3 2/3 0 RMT=2.2<br clear="none">> Zn 2/3 1/3 0.5 RMT=2.2<br clear="none">> O 1/3 2/3 0.383 RMT=1.3<br clear="none">> O 2/3 1/3 0.883 RMT=1.3<br clear="none">> ---------------------------------------<br clear="none">
> I labled one of the Zn atoms to 1, for core-hole calc.<br clear="none">> spacegroup changes from 186(p63mc) to 156 (p3m1)<br clear="none">> ---------------------------------------<br clear="none">
> <br clear="none">> <br clear="none">> When I want to use corehole approximation (for Zn 1s ELNES) in<br clear="none">> the bulk of wurtzite ZnO, the L2main - QTL-B Error appears.<br clear="none">
> All recommendations about the solve of this error listed in<br clear="none">> mailing list and FAQ could not solve this error in my case!!!<br clear="none">>
such as reducing the mixing factor, removing the local orbital<br clear="none">> in zno.in1c, or using the switch -in1new.<br clear="none">> <br clear="none">> <br clear="none">> I listed zno.scf2 and zno.scf1 in below:<br clear="none">
> <br clear="none">> <br clear="none">> zno.scf2:<br clear="none">> ================================<br clear="none">> <br clear="none">> <br clear="none">
> QTL-B VALUE .EQ. 62.71953 in Band of energy -0.42747 ATOM= 1<br clear="none">> L= 0<br clear="none">> Check for ghostbands or EIGENVALUES BELOW XX messages<br clear="none">> Adjust your Energy-parameters for this ATOM and L (or use<br clear="none">
> -in1new switch), check RMTs !!!<br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> :WARN : QTL-B value eq. 62.72 in Band of energy -0.42747 ATOM=<br clear="none">
> 1 L= 0<br clear="none">> :WARN : You should change the E-parameter for this atom and<br clear="none">> L-value in cas<br clear="none">> <br clear="none">> <br clear="none">
> ================================<br clear="none">> <br clear="none">> <br clear="none">> zno.scf1<br clear="none">> ================================<br clear="none">
> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zn1 <br clear="none">> :e__0001: OVERALL ENERGY PARAMETER IS 0.9383<br clear="none">
> OVERALL BASIS SET ON ATOM IS LAPW<br clear="none">> :E2_0001: E( 2)= 0.9383 E(BOTTOM)= 0.405 E(TOP)= -200.000 1 -1<br clear="none">> 113<br clear="none">> APW+lo<br clear="none">
> :E0_0001: E( 0)= 0.9383<br clear="none">> APW+lo<br clear="none">> <br clear="none">> <br clear="none">> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zn <br clear="none">
> :e__0002: OVERALL ENERGY PARAMETER IS 0.9383<br clear="none">> OVERALL BASIS SET ON ATOM IS LAPW<br clear="none">> :E2_0002: E( 2)= 0.0971 E(BOTTOM)= 0.012 E(TOP)= 0.182 0 0 189<br clear="none">
> APW+lo<br clear="none">> :E0_0002: E( 0)= 0.9383<br clear="none">> APW+lo<br clear="none">> <br clear="none">> <br clear="none">> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O <br clear="none">
>
:e__0003: OVERALL ENERGY PARAMETER IS 0.9383<br clear="none">> OVERALL BASIS SET ON ATOM IS LAPW<br clear="none">> :E0_0003: E( 0)= -1.4600 E(BOTTOM)= -3.138 E(TOP)= -200.000 1<br clear="none">> -1 285<br clear="none">
> APW+lo<br clear="none">> :E0_0003: E( 0)= 0.9383<br clear="none">> LOCAL ORBITAL<br clear="none">> :E1_0003: E( 1)= 0.9383<br clear="none">> APW+lo<br clear="none">
> ...and so on<br clear="none">> ================================<br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">
> by attention to the WIEN2k-FAQ: QTL-B page, seems that error<br clear="none">> is concerned to the Zn 1s orbital (Atom 1 L 0) that I want to<br clear="none">> calculate its ELNES!!<br clear="none">
> <br clear="none">> <br clear="none">> Please help me for this error<br clear="none">> Thanks<br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">
> <br clear="none">> <br clear="none">> _______________________________________________<br clear="none">> Wien mailing list<br clear="none">>
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<br></blockquote></div><br></div>