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Wed May 14 11:32:07 CEST 2008
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
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<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. Grant, =
PhD</FONT></SPAN></I></B><SPAN LANG=3D"en-us"></SPAN><SPAN =
LANG=3D"en-us"></SPAN><SPAN LANG=3D"en-us"></SPAN><SPAN =
LANG=3D"en-us"></SPAN></P>
<P DIR=3DLTR><SPAN LANG=3D"en-us"><B></B></SPAN><SPAN =
LANG=3D"en-us"><B></B></SPAN><SPAN LANG=3D"en-us"><B></B></SPAN><B><SPAN =
LANG=3D"en-us"><FONT SIZE=3D2 FACE=3D"Arial">Principal, W2AGZ =
Technologies</FONT></SPAN></B><SPAN LANG=3D"en-us"></SPAN><SPAN =
LANG=3D"en-us"></SPAN><SPAN LANG=3D"en-us"></SPAN><SPAN =
LANG=3D"en-us"></SPAN></P>
<P DIR=3DLTR><SPAN LANG=3D"en-us"><B></B></SPAN><SPAN =
LANG=3D"en-us"><B></B></SPAN><SPAN LANG=3D"en-us"><B></B></SPAN><B><SPAN =
LANG=3D"en-us"><FONT SIZE=3D2 FACE=3D"Arial">Visiting Scholar, Applied =
Physics, Stanford University</FONT></SPAN></B><SPAN =
LANG=3D"en-us"></SPAN><SPAN LANG=3D"en-us"></SPAN><SPAN =
LANG=3D"en-us"></SPAN><SPAN LANG=3D"en-us"></SPAN></P>
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