The phonon code with LDA+U is not yet available I infer from the use of the adverb "yet" that such code is in the works? I see anticipatory flags exist phq_readin.f90.
I could really use such a feature and would be quite willing to help create and test it. -Paul Paul M. Grant, PhD Principal, W2AGZ Technologies Visiting Scholar, Applied Physics, Stanford University EPRI Science Fellow (Retired) IBM Research Staff Member Emeritus w2agz at pacbell.net http://www.w2agz.com ------=_NextPart_000_0001_01C8CC25.A0679BA0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 3.2//EN"> <HTML> <HEAD> <META HTTP-EQUIV=3D"Content-Type" CONTENT=3D"text/html; = charset=3Dus-ascii"> <META NAME=3D"Generator" CONTENT=3D"MS Exchange Server version = 08.00.0681.000"> <TITLE>phq_readin and LDA+U</TITLE> </HEAD> <BODY> <!-- Converted from text/rtf format --> <P DIR=3DLTR><SPAN LANG=3D"en-us"><FONT FACE=3D"Calibri">To = All:</FONT></SPAN></P> <P DIR=3DLTR><SPAN LANG=3D"en-us"><FONT FACE=3D"Calibri">I just tried = running ph.x on the scf output</FONT></SPAN><SPAN LANG=3D"en-us"><FONT = FACE=3D"Calibri"> of some runs on</FONT></SPAN><SPAN LANG=3D"en-us"> = <FONT FACE=3D"Calibri">antiferromagnetic</FONT></SPAN><SPAN = LANG=3D"en-us"> <FONT FACE=3D"Calibri">transition metal = oxides</FONT></SPAN><SPAN LANG=3D"en-us"><FONT FACE=3D"Calibri"> and got = the following message:</FONT></SPAN></P> <P DIR=3DLTR><SPAN LANG=3D"en-us"></SPAN></P> <P DIR=3DLTR><SPAN LANG=3D"en-us"><FONT FACE=3D"Calibri">From phq_readin = error # 1</FONT></SPAN></P> <P DIR=3DLTR><SPAN LANG=3D"en-us"><FONT FACE=3D"Calibri">The phonon code = w</FONT></SPAN><SPAN LANG=3D"en-us"><FONT FACE=3D"Calibri">ith LDA+U is = not yet</FONT></SPAN><SPAN LANG=3D"en-us"> <FONT = FACE=3D"Calibri">available</FONT></SPAN></P> <P DIR=3DLTR><SPAN LANG=3D"en-us"><FONT FACE=3D"Calibri">I infer from = the use of the adverb</FONT></SPAN><SPAN LANG=3D"en-us"> <FONT = FACE=3D"Calibri">“</FONT></SPAN><SPAN LANG=3D"en-us"><FONT = FACE=3D"Calibri">yet</FONT></SPAN><SPAN LANG=3D"en-us"><FONT = FACE=3D"Calibri">”</FONT></SPAN><SPAN LANG=3D"en-us"><FONT = FACE=3D"Calibri"> that such code is in the works? I see = anticipatory flags exist</FONT></SPAN><SPAN LANG=3D"en-us"> <FONT = FACE=3D"Calibri">phq_readin.f90.</FONT></SPAN></P> <P DIR=3DLTR><SPAN LANG=3D"en-us"><FONT FACE=3D"Calibri">I could really = use such a feature</FONT></SPAN><SPAN LANG=3D"en-us"><FONT = FACE=3D"Calibri"> and would be quite willing to help create and test = it.</FONT></SPAN></P> <P DIR=3DLTR><SPAN LANG=3D"en-us"><FONT = FACE=3D"Calibri">-Paul</FONT></SPAN><SPAN LANG=3D"en-us"></SPAN></P> <P DIR=3DLTR><SPAN LANG=3D"en-us"><B><I></I></B></SPAN><SPAN = LANG=3D"en-us"><B><I></I></B></SPAN><SPAN = LANG=3D"en-us"><B><I></I></B></SPAN><B><I><SPAN LANG=3D"en-us"><FONT = SIZE=3D4 FACE=3D"Comic Sans MS">Paul M. 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