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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">You must edit by hand the following files:</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">YOUR_QE/PW/set_hubbard_l.f90</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">YOUR_QE/PW/tabd.f90</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">adding the lacking atoms and specifying the shell occupancies.</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">Make some tests...!</p>
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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">Yours</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">Giuseppe</p>
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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">On Thursday 14 May 2009 10:38:36 Jun Dai wrote:</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> Dear QE users,</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> I tried to do a vc-relax optimization within LDA+U, but there's an error</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> saying "pseudopotential not yet inserted", so is it possible to do</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> optimizations with lda+u in QE, if yes, how? Thanks.</p>
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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">></p>
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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> ------------------------------</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> Best regards,</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> Jun Dai</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">></p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> =============================================================</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> J. Dai</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> Ph.D. Candidate,</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> Hefei National Laboratory For Physical Sciences at the Microscale,</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> University of Science and Technology of China,</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> Hefei, Anhui, 230026,</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> People's Republic of China</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> Tel.: 86-551-3606428</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> Fax.: 86-551-3602969</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> E-mail: jdai3@mail.ustc.edu.cn</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> =============================================================</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> _______________________________________________</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> Pw_forum mailing list</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> Pw_forum@pwscf.org</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> http://www.democritos.it/mailman/listinfo/pw_forum</p>
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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">-- </p>
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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">- Article premier - Les hommes naissent et demeurent</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">libres et ègaux en droits. Les distinctions sociales</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">ne peuvent être fondèes que sur l'utilitè commune</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">- Article 2 - Le but de toute association politique</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">est la conservation des droits naturels et </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">imprescriptibles de l'homme. Ces droits sont la libertè,</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">la propriètè, la sùretè et la rèsistance à l'oppression.</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">********************************************************</p>
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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"> Giuseppe Mattioli </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"> v. Salaria Km 29,300 - C.P. 10 </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"> I 00016 - Monterotondo Stazione (RM) </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"> Tel + 39 06 90672836 - Fax +39 06 90672316 </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"> E-mail: <giuseppe.mattioli@ism.cnr.it></p></body></html>