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<div dir="ltr" data-setdir="false">thanks Mr for replay </div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">my compounds one of them is metalic and the second is half metalic. both compounds containing<span> d-Orbitals of transition metal (Cu ,Mn , Zr , S , Se)</span></div><div dir="ltr" data-setdir="false"><span>i thought that -hf module can be the best methode </span></div><div dir="ltr" data-setdir="false"><span><br></span></div><div dir="ltr" data-setdir="false"><span><span>What do you suggest ?? </span></span></div><div dir="ltr" data-setdir="false"><span><span>thanks in advance </span></span></div><div><br></div>
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Le vendredi 22 novembre 2019 à 08:00:02 UTC+1, Peter Blaha <pblaha@theochem.tuwien.ac.at> a écrit :
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<div><div dir="ltr">Please: Do all the examples from our wien2k-workshop (from <br clear="none">www.wien2k.at) first ! Learn how to run WIEN2k properly on small examples.<br clear="none"><br clear="none">I guess you do all wrong. A wrong command (even one soingle letter) can <br clear="none">spoil the calculations.<br clear="none"><br clear="none">a) If your compound is metallic, it is very doubtful that a hybrid <br clear="none">calculation is good. Hybrid-DFT is not good for metals.<br clear="none"><br clear="none">b) runsp_lapw -hf -ec -f 1 0.0001 -cc 0.001 -NI<br clear="none"><br clear="none">This command has several errors. What should that be:<br clear="none">-ec -f 1 0.0001 ????<br clear="none">And I doubt that a non-parallel (without -p) calculation runs <br clear="none">meaningfully for 200 cycles with -hf. This would run VERY long, unless <br clear="none">your k-mesh is very small.<br clear="none"><br clear="none">c) You said you did geometry optimization "successfully" ! ?<br clear="none"><br clear="none">did you use runsp -min -fc 1 ... for this purpose ???<br clear="none"><br clear="none">Did you check that the forces were small at the end in your case.scf <br clear="none">file ???<br clear="none"><br clear="none"><br clear="none">Am 21.11.2019 um 20:51 schrieb djamel slamnia:<br clear="none">> I am very grateful to communicate with you<br clear="none">> <br clear="none">> my compound is quaternary all atoms are d-Orbitals of transition metal<br clear="none">> <br clear="none">> i did the geometry optimisation successfuly<br clear="none">> Now i'm trying to do minimisation of position with hf<br clear="none">> after i intialisation init_hf_lapw i filled nband i did this ( <br clear="none">> runsp_lapw -hf -ec -f 1 0.0001 -cc 0.001 -NI)<br clear="none">> but with more then 200 iterations never get convegence ???<br clear="none">> <br clear="none">> Le jeudi 21 novembre 2019 à 18:27:12 UTC+1, Xavier Rocquefelte <br clear="none">> <<a shape="rect" ymailto="mailto:xavier.rocquefelte@univ-rennes1.fr" href="mailto:xavier.rocquefelte@univ-rennes1.fr">xavier.rocquefelte@univ-rennes1.fr</a>> a écrit :<br clear="none">> <br clear="none">> <br clear="none">> If you want our help we need to have details about your system.<br clear="none">> <br clear="none">> Then we can advice you concerning the best strategy.<br clear="none">> <br clear="none">> Best Regards<br clear="none">> <br clear="none">> Xavier<br clear="none">> <br clear="none">> Le 21/11/2019 à 18:02, djamel slamnia a écrit :<br clear="none">> thanks a lot Mr XAVIER for<br clear="none">> i'm traying hard to do option 2.a minimisation position with hybrid <br clear="none">> functionel but the process did not converged after more than 200 <br clear="none">> iteration ??<br clear="none">> can you Suggests me solutio<br clear="none">> Le jeudi 21 novembre 2019 à 16:51:45 UTC+1, Xavier Rocquefelte <br clear="none">> <<a shape="rect" ymailto="mailto:xavier.rocquefelte@univ-rennes1.fr" href="mailto:xavier.rocquefelte@univ-rennes1.fr">xavier.rocquefelte@univ-rennes1.fr</a>> <br clear="none">> <mailto:<a shape="rect" ymailto="mailto:xavier.rocquefelte@univ-rennes1.fr" href="mailto:xavier.rocquefelte@univ-rennes1.fr">xavier.rocquefelte@univ-rennes1.fr</a>> a écrit :<br clear="none">> <br clear="none">> <br clear="none">> Hummm ... Here are many options ... choose the one you like ;)<br clear="none">> <br clear="none">> 1/ You consider the importance to have hybrid functional to properly <br clear="none">> describe the atomic structure. If not, optimize using regular DFT and <br clear="none">> then estimate the property of interest with hybrid functional using to <br clear="none">> optimized structure in regular DFT.<br clear="none">> <br clear="none">> 2/ You really want to optimize the geometry in hybrid because your <br clear="none">> system requires such a level of accuracy:<br clear="none">> <br clear="none">> 2.a. you implement the optimization using hybrid functional in WIEN2k <br clear="none">> and all the community will be happy of such a contribution<br clear="none">> <br clear="none">> 2.b. you use a plane-wave code (the one you like) and you optimize in <br clear="none">> hybrid. Then you use this optimized structure in WIEN2k to simulate a <br clear="none">> specific property or to do an accurate analysis.<br clear="none">> <br clear="none">> Regards,<br clear="none">> <br clear="none">> Xavier<br clear="none">> <br clear="none">> Le 21/11/2019 à 16:41, djamel slamnia a écrit :<br clear="none">> so what i have to do now ??? thanks in advance<br clear="none">> <br clear="none">> Le mercredi 20 novembre 2019 à 15:42:59 UTC+1, Tran, Fabien <br clear="none">> <<a shape="rect" ymailto="mailto:fabien.tran@tuwien.ac.at" href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@tuwien.ac.at</a>> <mailto:<a shape="rect" ymailto="mailto:fabien.tran@tuwien.ac.at" href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@tuwien.ac.at</a>> a écrit :<br clear="none">> <br clear="none">> <br clear="none">> If you are trying to do an optimization of atom positions, then you can <br clear="none">> not do it with hybrid functional (-hf option) because the forces are not <br clear="none">> implemented for hybrid functionals.<br clear="none">> <br clear="none">> <br clear="none">> ------------------------------------------------------------------------<br clear="none">> *From:* Wien <<a shape="rect" ymailto="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>> <br clear="none">> <mailto:<a shape="rect" ymailto="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of djamel <br clear="none">> slamnia <<a shape="rect" ymailto="mailto:djamel4009@yahoo.fr" href="mailto:djamel4009@yahoo.fr">djamel4009@yahoo.fr</a>> <mailto:<a shape="rect" ymailto="mailto:djamel4009@yahoo.fr" href="mailto:djamel4009@yahoo.fr">djamel4009@yahoo.fr</a>><br clear="none">> *Sent:* Wednesday, November 20, 2019 2:41 PM<br clear="none">> *To:* A Mailing list for WIEN2k users<br clear="none">> *Subject:* Re: [Wien] Beween non spin polarized and spin polarized <br clear="none">> calculations<br clear="none">> i'm using hf hybrid functional i tryed to do minimisation MSR1 but i <br clear="none">> cant get convergence<br clear="none">> what is the solution in your opinion ?? thank in advance<br clear="none">> <br clear="none">> Le dimanche 17 novembre 2019 à 18:36:12 UTC+1, Abderrahmane Reggad <br clear="none">> <<a shape="rect" ymailto="mailto:abde.reggad@gmail.com" href="mailto:abde.reggad@gmail.com">abde.reggad@gmail.com</a>> <mailto:<a shape="rect" ymailto="mailto:abde.reggad@gmail.com" href="mailto:abde.reggad@gmail.com">abde.reggad@gmail.com</a>> a écrit :<br clear="none">> <br clear="none">> <br clear="none">> Thanks xavier for the interesting article and useful information<br clear="none">> <br clear="none">> My new question is : what's the relationship between the unpaired <br clear="none">> electrons and the orbital contribution. I think that the unpaired <br clear="none">> electrons are always related to the spin contribution.<br clear="none">> <br clear="none">> Best regards<br clear="none">> <br clear="none">> -- <br clear="none">> Dr. Abderrahmane Reggad<br clear="none">> Engineering Physics Laboratory<br clear="none">> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, <br clear="none">> Algeria<br clear="none">> Tel: +213(0)561861963 - Algeria<br clear="none">> _______________________________________________<br clear="none">> Wien mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">> <a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> SEARCH the MAILING-LIST at: <br clear="none">> <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">> <br clear="none">> _______________________________________________<br clear="none">> Wien mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">> <a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> SEARCH the MAILING-LIST at: <br clear="none">> <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">> <br clear="none">> _______________________________________________ Wien mailing list <br clear="none">> <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>> <br clear="none">> <a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien " target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien </a>SEARCH the <br clear="none">> MAILING-LIST at: <br clear="none">> <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">> <br clear="none">> -- <br clear="none">> ------------------------<br clear="none">> Institut des Sciences Chimiques de Rennes (ISCR)<br clear="none">> Univ Rennes - 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Materials Chemistry, TU Vienna, A-1060 Vienna<br clear="none">Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br clear="none">Email: <a shape="rect" ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a shape="rect" href="http://www.wien2k.at" target="_blank">http://www.wien2k.at</a><br clear="none">WWW: <br clear="none"><a shape="rect" href="http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- " target="_blank">http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- </a><div class="yqt6849951688" id="yqtfd50536"><br clear="none"><br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div></div></div>
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