<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"><html><head><meta name="qrichtext" content="1" /><style type="text/css">p, li { white-space: pre-wrap; }</style></head><body style=" font-family:'Arial'; font-size:10pt; font-weight:400; font-style:normal;"><p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p>Dear all<br>
Does anybody know if the Hubbard_U(i) values that can be inserted in a CP input file have to be expressed in eV (as in PW) or in Ry? Neither the CP input manual, nor the cplib.f90 file, which contains the LDA+U routines used by CP, nor the CP output helped me to answer the question...<br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p>It seems that PW transforms the Hubbard_U(i) value provided by input (in eV) <br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p>lda_plus_u=.true.,<br>
Hubbard_U(1)=7.07,<br>
Hubbard_U(2)=5.9,<br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p>in an internal Hubbard_U(i) value (in Ry) <br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p> LDA+U calculation, Hubbard_lmax = 2 <br>
atomic species L Hubbard U Hubbard alpha <br>
Co 2 0.519635 0.000000<br>
O 1 0.433642 0.000000<br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p>Does CP perform a similar conversion?<br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p>Thanks in advance<br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p>Giuseppe<br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p>-- <br>
********************************************************<br>
- Article premier - Les hommes naissent et demeurent<br>
libres et ègaux en droits. Les distinctions sociales<br>
ne peuvent être fondèes que sur l'utilitè commune<br>
- Article 2 - Le but de toute association politique<br>
est la conservation des droits naturels et <br>
imprescriptibles de l'homme. Ces droits sont la libertè,<br>
la propriètè, la sùretè et la rèsistance à l'oppression.<br>
********************************************************<br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p> Giuseppe Mattioli <br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA <br>
v. Salaria Km 29,300 - C.P. 10 <br>
I 00016 - Monterotondo Stazione (RM) <br>
Tel + 39 06 90672836 - Fax +39 06 90672316 <br>
E-mail: <giuseppe.mattioli@ism.cnr.it></p></body></html>