<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">Hi Eyvaz, <br><br>Thanks for getting back so fast. When I saw Matteo at the APS Meeting in New Orleans in March, he warned me there could be "issues" and in a couple of subseqent e-mails also...but I decided to try anyway! In the meantime, I'll do a "rough fake" by calculating the total energy for a few values of lattice constant and U. The three of us should get together because I think there's an intriguing problem underneath all this.<br><br>I'm at an MRS meeting in Chongqing right now and off to give a talk at the CAS/IP in Beijing next Monday. The bandwidth here is pretty narrow...I wonder why ;)<br><br>Have a look at next week's Nature...I'll have an N&V on the ferrous
oxypnictides.<br><br>-Paul<br><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">----- Original Message ----<br>From: Eyvaz Isaev <eyvaz_isaev@yahoo.com><br>To: PWSCF Forum <pw_forum@pwscf.org><br>Sent: Thursday, June 12, 2008 1:03:45 AM<br>Subject: Re: [Pw_forum] phq_readin and LDA+U<br><br>
Hi Paul,<br><br>As far as I know LDA+U and phonon calculations are not<br>allowed yet, and as Matteo noticed before there are<br>few bugs they are fighting. <br>Hopefully Matteo can tell us more precisely about the<br>status of LDA+U and phonons combination.<br><br>Bests,<br>Eyvaz.<br><br>--- "Paul M. Grant" <<a ymailto="mailto:w2agz@pacbell.net" href="mailto:w2agz@pacbell.net">w2agz@pacbell.net</a>> wrote:<br><br>> To All:<br>> <br>> I just tried running ph.x on the scf output of some<br>> runs on<br>> antiferromagnetic transition metal oxides and got<br>> the following message:<br>> <br>> From phq_readin error # 1<br>> The phonon code with LDA+U is not yet available<br>> <br>> I infer from the use of the adverb "yet" that such<br>> code is in the works? I<br>> see anticipatory flags exist phq_readin.f90.<br>> <br>> I could really use such a feature and would be quite<br>> willing
to help create<br>> and test it.<br>> <br>> -Paul<br>> <br>> Paul M. Grant, PhD<br>> Principal, W2AGZ Technologies<br>> Visiting Scholar, Applied Physics, Stanford<br>> University<br>> EPRI Science Fellow (Retired)<br>> IBM Research Staff Member Emeritus<br>> <a ymailto="mailto:w2agz@pacbell.net" href="mailto:w2agz@pacbell.net">w2agz@pacbell.net</a><br>> <a href="http://www.w2agz.com" target="_blank">http://www.w2agz.com</a><br>> <br>> <br>> <br>> <br>> > _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" 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>Prof. Eyvaz Isaev,
<br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Condensed Matter Theory Group, Uppsala University, Sweden <br><a ymailto="mailto:Eyvaz.Isaev@fysik.uu.se" href="mailto:Eyvaz.Isaev@fysik.uu.se">Eyvaz.Isaev@fysik.uu.se</a>, <a ymailto="mailto:isaev@ifm.liu.se" href="mailto:isaev@ifm.liu.se">isaev@ifm.liu.se</a>, <a ymailto="mailto:eyvaz_isaev@yahoo.com" href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a><br><br><br> <br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" 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></div></div></div></body></html>