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<div dir="ltr" data-setdir="false">the chemical composition are Cu2MnZrSe4 Cu2MnZrS4 </div><div><br></div>
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Le vendredi 22 novembre 2019 à 09:33:40 UTC+1, Xavier Rocquefelte <xavier.rocquefelte@univ-rennes1.fr> a écrit :
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<p>OK so you have transition metal elements surrounded by ligands
(S, Se) ...</p>
<p>For copper, it depends if its oxidation state is +2 or +1,
leading to 10 and 9 electrons in the Cu-3d states, respectively. <br clear="none">
</p>
<p>For Manganese you have to use DFT+U or DFT+onsite hybrid
functional or full hybrid if not metallic. <br clear="none">
</p>
<p>For zirconium, you should have no difficulties. <br clear="none">
</p>
<p>I cannot say more without the chemical composition ... <br clear="none">
</p>
<div class="yiv7746649992moz-cite-prefix">Le 22/11/2019 à 09:13, djamel slamnia a
écrit :<br clear="none">
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<div dir="ltr">thanks Mr for replay </div>
<div dir="ltr"><br clear="none">
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<div dir="ltr">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"><span>i thought that -hf
module can be the best methode </span></div>
<div dir="ltr"><span><br clear="none">
</span></div>
<div dir="ltr"><span><span>What do you
suggest ?? </span></span></div>
<div dir="ltr"><span><span>thanks in
advance </span></span></div>
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<div class="yiv7746649992yahoo_quoted" id="yiv7746649992yahoo_quoted_4761192795">
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<div> Le vendredi 22 novembre 2019 à 08:00:02 UTC+1, Peter
Blaha <a rel="nofollow" shape="rect" class="yiv7746649992moz-txt-link-rfc2396E" ymailto="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" href="mailto:pblaha@theochem.tuwien.ac.at"><pblaha@theochem.tuwien.ac.at></a> a écrit : </div>
<div><br clear="none">
</div>
<div><br clear="none">
</div>
<div>
<div dir="ltr">Please: Do all the examples from our
wien2k-workshop (from <br clear="none">
<a rel="nofollow" shape="rect" class="yiv7746649992moz-txt-link-abbreviated" target="_blank" href="http://www.wien2k.at">www.wien2k.at</a>) 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 rel="nofollow" shape="rect" ymailto="mailto:xavier.rocquefelte@univ-rennes1.fr" target="_blank" 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 rel="nofollow" shape="rect" ymailto="mailto:xavier.rocquefelte@univ-rennes1.fr" target="_blank" href="mailto:xavier.rocquefelte@univ-rennes1.fr">xavier.rocquefelte@univ-rennes1.fr</a>>
<br clear="none">
> <mailto:<a rel="nofollow" shape="rect" ymailto="mailto:xavier.rocquefelte@univ-rennes1.fr" target="_blank" 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 rel="nofollow" shape="rect" ymailto="mailto:fabien.tran@tuwien.ac.at" target="_blank" href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@tuwien.ac.at</a>>
<mailto:<a rel="nofollow" shape="rect" ymailto="mailto:fabien.tran@tuwien.ac.at" target="_blank" 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 rel="nofollow" shape="rect" ymailto="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
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> <mailto:<a rel="nofollow" shape="rect" ymailto="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" 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 rel="nofollow" shape="rect" ymailto="mailto:djamel4009@yahoo.fr" target="_blank" href="mailto:djamel4009@yahoo.fr">djamel4009@yahoo.fr</a>>
<mailto:<a rel="nofollow" shape="rect" ymailto="mailto:djamel4009@yahoo.fr" target="_blank" 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 rel="nofollow" shape="rect" ymailto="mailto:abde.reggad@gmail.com" target="_blank" href="mailto:abde.reggad@gmail.com">abde.reggad@gmail.com</a>>
<mailto:<a rel="nofollow" shape="rect" ymailto="mailto:abde.reggad@gmail.com" target="_blank" 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">
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-- <br clear="none">
--------------------------------------------------------------------------<br clear="none">
Peter BLAHA, Inst.f. 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 rel="nofollow" shape="rect" ymailto="mailto:blaha@theochem.tuwien.ac.at" target="_blank" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a>
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Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
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ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm2019.sciencesconf.org : Registration opening soon, see you there! </pre>
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