<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hi Burak,<div><br></div><div> you're perfectly right, those are just checks, I did not look carefully enough. Now I see that the implementation is correct.</div><div>I agree that we should add the checks in order to "restore the symmetry" with the rest of the code.</div><div>I think it would be better to define (set once for all at the beginning of the run) for each species a vector (for instance, let's call it "has_U") that replaces those recurrent conditional statements.</div><div><br></div><div>Regards,</div><div><br></div><div>Gabriele</div><div> </div><div><div><div>Il giorno 12/nov/2012, alle ore 16.14, Burak Himmetoglu ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">Hello Gabriele,<div><br></div><div>In force_hub.f90, the forces are calculated from the product of the Hubbard potential v%ns and the occupation matrices ns. As you can see, v%ns has its explicit form in v_of_rho.f90, where the contribution from Hubbard_J0 is explicitly included. Therefore, the code computes forces for U+J. </div>
<div><br></div><div>I did not include any control statements in force_hub.f90 (e.g IF (Hubbard_U(nt).NE.0.d0.OR. Hubbard_J0(nt) .NE. 0.d0) since J0 is not used stand alone without U (J alone has no physical meaning). However, in order to prevent any future confusion, I will add control statements in froce_hub.f90 and stres_hub.f90.</div>
<div><br></div><div>Best,</div><div>Burak</div><div><br><div class="gmail_quote">On Mon, Nov 12, 2012 at 3:06 AM, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:gabriele.sclauzero@epfl.ch" target="_blank">gabriele.sclauzero@epfl.ch</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex; position: static; z-index: auto; "><div style="word-wrap:break-word">I'm afraid that forces have not been implemented for LDA+U+J (lda_plus_U_kind=0). <div>
There's no trace of the Hubbard_J0 parameters in the PW/src/force_hub.f90 subroutine.<div>Could anyone confirm? If this is the case, a check should be introduced in the code, otherwise the forces will be computed anyway, but they will include just the U, not the J.</div>
<div><br></div><div>HTH</div><div><br></div><div>GS</div></div><div><br></div><div>P.S.: Please avoid including all the irrelevant information (especially from Forum Digests) in your future posts.</div><div><br></div><div>
<br></div><div><div>Il giorno 10/nov/2012, alle ore 21.37, nuttachai jutong ha scritto:</div><div class="im"><br><blockquote type="cite"><div>Dear Matteo, Burak and Alex,<br> Thank ou very much for advise me. Now I can calcualte the relaxation<br>
with LDA+U+J by svn version. Since my system is collinear magnetism,<br>so the svn version can be usefull.<br><br>Best reagrd,<br> Nuttachai</div></blockquote></div></div><div>
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<div><span style="color:rgb(126,126,126);font-size:16px;font-style:italic"><br>§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></div></span></div></span></div></span></div></span></div></span></span></span></div></div></blockquote></div></div></blockquote></div><br><div>
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