<div>Dear all,</div>
<div> </div>
<div>Thank you for all the help. I'll try the recipe.</div>
<div> </div>
<div>vega<br><br></div>
<div class="gmail_quote">On Tue, Mar 24, 2009 at 12:17 PM, Stefano de Gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear Lex,<br><br> have you tried the same recipe I suggested to Vega Lew ?<br> take the lda-pz input in the vanderbilt website and change the<br>
functional to pbe ?<br> If this does not work for pbe it is probably not a good idea also for pw91<br>that should be similar...<br><br>stefano<br>-<br>Stefano de Girocnoli - SISSA and DEMOCRITOS<br>
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<div class="h5"><br><br>Quoting Lex Kemper <<a href="mailto:positronium@gmail.com">positronium@gmail.com</a>>:<br><br>> On a related note, has anyone successfully constructed a PBE<br>> pseudopotential for K? I've tried for a while, but I am not having any<br>
> success thus far.<br>><br>> Cheers,<br>><br>> Lex Kemper<br>> Department of Physics and QTP<br>> University of Florida<br>><br>> lan haiping wrote:<br>>> Hi,<br>>> Donot you think it is reasonable to use different functionals for a<br>
>> system ? Only if you can give the reasons, i donot think it is a<br>>> serious work. You can try to build a pw91 pseudopotential referring to<br>>> that for pz situation,and do a series tests on it. And you can aslo have<br>
>> a look at Professor Vanderbilt's pseudopotential library for a luck.<br>>><br>>> regards,<br>>><br>>> On Tue, Mar 24, 2009 at 11:00 AM, vega lew <<a href="mailto:quantumdft@gmail.com">quantumdft@gmail.com</a><br>
>> <mailto:<a href="mailto:quantumdft@gmail.com">quantumdft@gmail.com</a>>> wrote:<br>>><br>>> Dear all<br>>><br>>> I want the calculate the properties of potassium titanate. And I<br>
>> want to use the pw91 functionals for the whole caculation. But I<br>>> find the peseudopotential for K is something different with the Ti<br>>> and O. From the name of pp, we could see functionals for K is<br>
>> different from Ti and O. Do you think I could use K.pz-sp-van.UPF<br>>> <<a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/K.pz-sp-van.UPF" target="_blank">http://www.quantum-espresso.org/pseudo/1.3/UPF/K.pz-sp-van.UPF</a>><br>
>> with the O.pw91-van_ak.UPF and Ti.pw91-sp-van_ak.UPF to describe the<br>>> potassium titanate. Actually I want to use pw91 functionals for the<br>>> calculation. How could I deal with the K+?<br>
>><br>>> thank you for reading<br>>><br>>> any hints will be deeply appreciated<br>>><br>>> vega<br>>><br>>><br>>> --<br>>><br>>> ==================================================================================<br>
>> Vega Lew ( weijia liu)<br>>> PH.D Candidate in Chemical Engineering<br>>> State Key Laboratory of Materials-oriented Chemical Engineering<br>>> College of Chemistry and Chemical Engineering<br>
>> Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br>>><br>>> ******************************************************************************************************************<br>
>> Email: <a href="mailto:vegalew@gmail.com">vegalew@gmail.com</a> <mailto:<a href="mailto:vegalew@gmail.com">vegalew@gmail.com</a>><br>>> Office: Room A705, Technical Innovation Building, Xinmofan Road 5#,<br>
>> Nanjing, Jiangsu, China<br>>><br>>> ******************************************************************************************************************<br>>><br>>><br>>> _______________________________________________<br>
>> Pw_forum mailing list<br>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
>><br>>><br>>><br>>><br>>> --<br>>> Hai-Ping Lan<br>>> Department of Electronics ,<br>>> Peking University , Bejing, 100871<br>>> <a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a> <mailto:<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br>
>> <mailto:<a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a>><br>>><br>>><br>>> ------------------------------------------------------------------------<br>>><br>>> _______________________________________________<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>==================================================================================<br>Vega Lew ( weijia liu)<br>PH.D Candidate in Chemical Engineering<br>State Key Laboratory of Materials-oriented Chemical Engineering<br>
College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br>******************************************************************************************************************<br>
Email: <a href="mailto:vegalew@gmail.com">vegalew@gmail.com</a><br>Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China <br>****************************************************************************************************************** <br>