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<body class='hmmessage'><div dir='ltr'>Hi F. Tran,<br><br>It works. Thanks for looking into the source code.<br><br /><br /><div>> Date: Wed, 30 Mar 2016 17:25:55 +0200<br>> From: tran@theochem.tuwien.ac.at<br>> To: wien@zeus.theochem.tuwien.ac.at<br>> Subject: Re: [Wien] Question on spin scaling in LDA<br>> <br>> Hi,<br>> <br>> It seems that there is a mistake for scaling with LDA.<br>> In vxclm2.f (in directory SRC_lapw0) there are these<br>> three lines:<br>> vxcu1=vxu<br>> vxu=(vxcu1*(1.d0+XC1)+vxd*(1.d0-XC1))/2.d0<br>> vxc=(vxcu1*(1.d0-XC1)+vxd*(1.d0+XC1))/2.d0<br>> in the 3rd line it should be "vxd" instead of "vxc":<br>> vxd=(vxcu1*(1.d0-XC1)+vxd*(1.d0+XC1))/2.d0<br>> <br>> Probably there is the same error in the WIEN2k that you<br>> are using. So, you need to replace vxc by vxd and recompile lapw0.<br>> <br>> F. Tran<br>> <br>> <br>> On Wed, 30 Mar 2016, Wen Fong Goh wrote:<br>> <br>> > Hi,<br>> > <br>> > I am using the spin scaling option to reduce the spin polarization in an antiferromagnetic calculation. I tried xc1 = 0 in both LDA and GGA, but only GGA gives<br>> > zero magnetic moment. We know that with xc1 = 0, the magnetic part of the exchange correlation functional vanishes (equation 11 in Ortenzi et al. 2012), so the<br>> > system should become non-magnetic. Do you know what is going on with the spin scaling in LDA?<br>> > <br>> ><br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<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></div> </div></body>
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