Re: [Wien] How to determine the exchange splitting in metals ?

ows: > > I have extracted the energy values corresping to the maximum values of DOS > in the up and down spin from the files case.dos1evup and case.dos1evdn and > I have found the following values: > > E (max DOS up = 2.40) = - 0.95185 eV > E (maxDOS dn = 2.80) = + 1.95977 eV

Re: [Wien] How to determine the exchange splitting in metals ?

Hello again I still waiting for a practical way to determine the exchange splitting or the example of iron Fe and which files are necessary to do that Bet regards On Fri, 24 Apr 2020 at 16:42, Abderrahmane Reggad wrote: > Hello again > I have adopted another procedure as follows: >

Re: [Wien] How to determine the exchange splitting in metals ?

= 2.80) = + 1.95977 eV and I have calculated the exchange splitting from this formula dE= + 1.95977 - ( - 0.95185) = 2.91162 eV Is correct ? On Fri, 24 Apr 2020 at 14:54, Abderrahmane Reggad wrote: > Thanks Gerhard for the explanation but I couldn't apply the inforation to > get t

Re: [Wien] How to determine the exchange splitting in metals ?

14:52, Abderrahmane Reggad wrote: > Thanks Gerhard for the explanation but I couldn't apply the inforation to > get the exchange splitting neither from the DOS nor from the band structure > > Now i have some questions about my idea using the DOS picture and I want > from both of you

Re: [Wien] How to determine the exchange splitting in metals ?

OS in energy until they overlap as much as > possible. This shift is your exchange splitting. > > Am 24.04.2020 um 00:07 schrieb Abderrahmane Reggad: > > Hello wien2k users > > > > I have calculated the DOS of the paramagnetic and ferromagnetic of 3d > > transiti

[Wien] How to determine the exchange splitting in metals ?

Hello wien2k users I have calculated the DOS of the paramagnetic and ferromagnetic of 3d transition metals Ni , Fe and I want to determine the exchange splitting between the paramagnetic and ferromagnetic states. How to do that ? Best regards -- Dr. Abderrahmane Reggad Engineering Physics

Re: [Wien] How to calculate the integrated DOS

ith any xy plotting tool (Excel). > > > > > Am 22.04.2020 um 17:14 schrieb Abderrahmane Reggad: > > Hello wien users > > > > Is it possible to get the integrated DOS from the DOS calculation in > > wien2k code which allows us to get from the spin polarized D

[Wien] How to calculate the integrated DOS

edI/AGM/v6LM18YIAIUQ2CKxzuiw910yQF5gTLp-wCNcBGAsYHQ/s1600/integrated%2BDOS%2Bof%2Biron.png> -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - A

Re: [Wien] A suggestion about the hybrid functional

.1103/PhysRevB.74.155108 > > https://journals.aps.org/prb/abstract/10.1103/PhysRevB.80.235109​ > > https://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.235118 > > > ------ > *From:* Wien on behalf of > Abderrahmane Reggad > *Sent:* Friday, April

Re: [Wien] A suggestion about the hybrid functional

tates, in the whole unitcell) > Hybrid-DFT with alpha according your input and DFT-correlation according > your choice (case.in0). > > Am 10.04.2020 um 16:14 schrieb Abderrahmane Reggad: > > EECE is onsite hybrid or not ? > > > > Your meaning for hybrid (HYBR ) is to

Re: [Wien] A suggestion about the hybrid functional

EECE is onsite hybrid or not ? Your meaning for hybrid (HYBR ) is to be applied inside LAPW spheres and is different from I know What about these 2 equations Exc (EECE) =EDFTxc+α(EHFx−EDFTxc) Exc (HYBR) =EDFTxc+α(EHFx−EDFTx) On Fri, 10 Apr 2020 at 16:04, Abderrahmane Reggad wrote: > E

Re: [Wien] A suggestion about the hybrid functional

s for hyb​ridization between > the Hartree-Fock and DFT exchanges. I don't think that hybrid has been > used for hybridization between exchange and correlation. At least not in > the WIEN2k user's guide. > > FT > > > ------ > *From:* Wie

[Wien] A suggestion about the hybrid functional

. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman

Re: [Wien] Ce does not converge

order II has lattice parameters a = b = 2,96 A , 14,53 A I want to know which AFM order do you use best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria

Re: [Wien] How to create the magnetic structure in the 110 plane for fcc lattice ?

e" is really not appropriate for this list in my > opinion. > > On Sat, Feb 8, 2020 at 12:09 PM Abderrahmane Reggad > wrote: > >> Hello wien users >> >> In a previous message Dr delamora have given me the procedure to create >> the magnetic structure

[Wien] How to create the magnetic structure in the 110 plane for fcc lattice ?

110 plane (afm III) for compounds like NiO in the NaCl structure. I need the procedure to it -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria

[Wien] In which approach the magnetism is treated in the Wien2k Code ?

. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman

Re: [Wien] How to do a spin polarized calculation from a non spin spolarized calculation ?

Thanks Pr Blaha for the answer Best regrds -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ Wien mailing list Wien

Re: [Wien] How to do a spin polarized calculation from a non spin spolarized calculation ?

alculation" Reference: https://www2.fkf.mpg.de/andersen/LMTODOC/node170.html Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)5618

Re: [Wien] How to make our package referenced in the articles?

Thanks Dr Gavin for the rich information and I will try to choose the easiest way to do it. Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria

[Wien] How to make our package referenced in the articles?

://wien2k-algerien1970.blogspot.com/2016/09/the-full-version-of-conversgence-tests.html Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria

[Wien] Is it possible to do parallel calculation with the FSM procedure ?

Hello wien2k users Is it possible to do parallel calculation with the FSM procedure ? Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria

Re: [Wien] How to do a spin polarized calculation from a non spin spolarized calculation ?

obtaining good starting spin densities to be used in standard spin-polarized calculations" and this is in agreement to what Pr Plaha said. Second I have thank Pr Laurence for the alternative solution to the convergence problem which exist in spin polarized calculations. Best regards -- Dr.

[Wien] How to do a spin polarized calculation from a non spin spolarized calculation ?

. My question is how to do that ? Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ Wien mailing list Wien

Re: [Wien] How to fit the E(M) results using the FSM procedure ?

Thanks Pr Blaha for the script and I will try it Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ Wien mailing list

Re: [Wien] Beween non spin polarized and spin polarized calculations

Thanks xavier for the interesting article and useful information My new question is : what's the relationship between the unpaired electrons and the orbital contribution. I think that the unpaired electrons are always related to the spin contribution. Best regards -- Dr. Abderrahmane R

Re: [Wien] Beween non spin polarized and spin polarized calculations

Since the ground state of the Au metal is non magnetic, does it mean that the Au metal is diamagnetic or paramagnetic and why ? -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria

Re: [Wien] How to fit the E(M) results using the FSM procedure ?

Thanks Pr Blaha for your answer and now I have another question Is there a possibility to do one calculation for many values of M using FSM procedure as in case of the volume optimization ? Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn

[Wien] How to fit the E(M) results using the FSM procedure ?

Hello wien users To study the magnetic phase transitions and the different magnetic phases we use the FSM procedure. My question is to which equation do we fit the results E(M) obtained by this procedure and how to plot the energy surface in the M-V space? Best regards -- Dr. Abderrahmane

Re: [Wien] Beween non spin polarized and spin polarized calculations

Thanks for the answers The electronic structure of the Au is [Xe]4f145d106s1 and that of Au+ is [ Xe]4f145d10 . Does the fullness of the d orbitals which make the magnetic moment of Au metal zero ? and what about the s electron in the 6 shell? -- Dr. Abderrahmane Reggad Engineering Physics

Re: [Wien] Beween non spin polarized and spin polarized calculations

solution for a Fcc Au metal? -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

Re: [Wien] Beween non spin polarized and spin polarized calculations

ation converges to a zero moment solution which should be identical to the non spin polarized one. -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Al

Re: [Wien] Beween non spin polarized and spin polarized calculations

Thanks Gerhard for the information Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ Wien mailing list Wien

Re: [Wien] Beween non spin polarized and spin polarized calculations

to a zero moment solution which should be identical to the non spin polarized one. Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Al

[Wien] Beween non spin polarized and spin polarized calculations

find the magnetic ground state? Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ Wien mailing list Wien

[Wien] The ambiant conditions and the 0 K and O P consitions

We know that at ambiant conditions the Bcc Fe is more stable that Fee Fe. but our calculations are made at 0 K and 0 P. Is the shift in atmospheric conditions correct to get the same results? Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences

Re: [Wien] Magnetic classification?

But Laurence , they are many definitions and classification in magnetic language and I want to know which language is adopted in wien2k comuunity ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Re: [Wien] Magnetic classification?

Thanks Delamora for your clarification ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Magnetic classification?

Hello Wien2k users Does the magnetic classification in the Wien2k community is done according the atomic magnetic moment or the total magnetic moment? >From the following magnetic states which one is magnetic and which one is non magnetic? Diamagnetic Paramagnetic Ferromagnetic Antiferromagnetic

Re: [Wien] A new package for the Convergence Tests

Hello again here is the link for the package https://wien2k-algerien1970.blogspot.com/2016/09/the-full-version-of-conversgence-tests.html Good luck ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo

Re: [Wien] new SG, increased k-points and simultaneous calculations in elastic package

Try to follow the steps of 3 differents packages to calculate the elastic properties in the following link and compare with the results in the blog. https://wien2k-algerien1970.blogspot.com/2016/09/summarization-of-calculation-of-elastic.html Good Luck ___

Re: [Wien] Querry in a resultant structure

Hello again I have repeated the calculation using the low symmetry structure and i found a close results to those of the monoclinic one. I have checked the wyckoof positions and the symmetry operations of the orthorhombic and the monoclinic structures and I have found that the later is a subgrou

Re: [Wien] Querry in a resultant structure

Thank you Lyudmila for you comment As a last step I need from all of you to show me how to get the AFMIII structure from the these two links and the following non magnetic structure of NiS-MnP (orthorhombic): https://ibb.co/nt2nFm https://ibb.co/mqySFm NiS-MnP P LATTICE,NONEQUIV.ATOMS: 2

Re: [Wien] The magnetic structure for zinc blende non magnetic structure

Thank you gavin for your answer So my structure is ok Best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theoche

Re: [Wien] The magnetic structure for zinc blende non magnetic structure

Dear Delamora I still waiting for my answer Best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.a

Re: [Wien] Querry in a resultant structure

Thank you very Delamora Now I still waiting for your answer on my question in this link about the magnetic structure of the zinc blende structure Re: [Wien] The magnetic structure for zinc blende non magnetic structure Best regards ___ Wien mailing lis

Re: [Wien] Querry in a resultant structure

Sorry for the missed word "correct" According to your example , you mean that the AFM structure may be correct Best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILIN

[Wien] "Re: Querry in a resultant structure"

Sorry for the missed word "correct" According to your example , you mean that the AFM structure may be correct Best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILIN

Re: [Wien] Querry in a resultant structure

Thanks Delamora for your answer and this is not what i am looking for and I am sorry that I couldn't communicate what I want. My problem is as follows: 1- I am considering this non magnetic structure (orthorhombic ) * the non-magnetic structure is in this link https://ibb.co/nt2nFm * The struc

Re: [Wien] Querry in a resultant structure

I see that you haven''t understood me this time my question is as follows: is it possible to get a monoclinic structure with orthorhombic lattice parameters ? Best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwie

Re: [Wien] Querry in a resultant structure

Hello again Here is the 3 different AFM configurations https://ibb.co/mqySFm Here are the 4 independent Ni atoms https://ibb.co/nt2nFm Now the big problem lies in if is it possible tp get a monoclinic structure (space group #11) with orthorhombic lattice parameters as we know that the rhomb

Re: [Wien] Querry in a resultant structure

Thank you pieper for your answer I am studying the magnetic order of type III with Ni1,Ni2 up and Ni3, Ni4 down according the figure included. This is the procedure that I adopted: -supercell 1x1x1 P to make the 4 atoms Ni indepedent a - I make the Ni1 and Ni2 to be the atom Ni1 and the atoms

[Wien] Querry in a resultant structure

Dear wien users I am studing the magnetic structure of type III for a orthorhombic structure. After doing the supercell and labelling the independent atoms for spin-up and spin-dn atoms and using the sgroup command I got the following structure: The space group of a monoclinic structure and the

Re: [Wien] The magnetic structure for zinc blende non magnetic structure

Sorry the link is http://wien2k-algerien1970.blogspot.com/2016/06/structural-and-magnetic-properties-of.html 2017-10-13 8:11 GMT+02:00 Abderrahmane Reggad : > Dear Delamora > > It's up to now that I start to work with the magnetic structure of the > zinc blende one. > &

Re: [Wien] The magnetic structure for zinc blende non magnetic structure

Dear Delamora It's up to now that I start to work with the magnetic structure of the zinc blende one. - The zinc blende structure for NiS has not been studied before and I am studing the possibility of its existence. - In the literature, I found that the magnetic ground phase of the zinc blende

[Wien] The magnetic structure for zinc blende non magnetic structure

Dear Delamora and wien users In a previous post about the magnetic structure of the non magnetic NaCl structure of NiO, Dr Delamora provided us in detail how to get this magnetic structure ( https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11519.html ). Now I need the magnetic st

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

Thank you Gerhard for your advise I read and I understand What do you think if using the empirical parameters known give you calculated values for band gap and magnetic moment ten times or more than the experimental one. Before using my value for alpha parameter, I used the alpha value equal to

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

Hi Lyudmila I have forgotten to add the article link http://www.sciencedirect.com/science/article/pii/S0921452617303915 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

Hi Martin I still confused and not convinced with my results. It's not the band gap of NiS to take as the only criterion for the choice of the amount of excact exchange, but also the experimental values of magnetic moment. This amount allows me to get magnetic moment values close to the experimen

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

Hi Lyudmila in the following article I studied the 3 different possible orderings for the NiAs structure for the NiS compound and I found that the I-type order is the most stable which is consistent which all theoritical and experimental results. It's found also that all transition metal compoun

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

Hi Laurence The amount of 0.05 of exact exchange is the value that gives a gap value equal to the experimental one for nickel sulphide and close values for magnetic moments for some 3d transition metal sulphides like CrS, FeS, CoS and NiS. You can check my article about the nickel sulphide http:

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

Hi all I have repeated the calculation using ec and cc criterion equal to 0.1 and 0.0001 respectively and I have found the magnetic moment to be lesser with the value of 0.0002 MB. Here are the input files VS.struct *** VS-hex H LATTICE,NONEQUIV.ATOMS: 3 164_P-3m1 MODE OF CALC=R

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

Hi Before doing the calculation again with the new energy and charge criterion I let you this old article http://journals.jps.jp/doi/abs/10.1143/JPSJ.14.196 Best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.

[Wien] (no subject)

Hi Before doing the calculation again with the new energy and charge criterion I let you this old article http://journals.jps.jp/doi/abs/10.1143/JPSJ.14.196 Best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

Hi All I have used the PBE+EECC calculation for 3 configurations: nm, fm and afm I and I found that the afm I is the most stable. The energy criterion and charge are 0.001 Ry and 0.001 e respectively. I don't worry about if the material is really antiferromagnetic or paramagnetic because of: 1-

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

Hi Gerhard 1- The charge criterion was 0.001 e 2- I didn't started from a converged PBE calculation 3- The amount of exact exchange use leads for results consistent with experiment for the other 4 compounds. 5- Geometrical optimization leads to AFM 1 to be the most stable 6- i found only experimen

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

Hi Martin The problem is that I want to know if it's possible to get a such value of 0.05 MB for atomic magnetic moment for the AFM state of vanadium sulphide in NiAs structure. Hafner and Hobbs have found all the calculations converged to the non magnetic state because they have used the GGA met

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

I have made calculations for 5 3d transition metal sulphides with the method PBE+EECE and I have found that all the results are ok with the exception of the vanadium sulphide. I have made 3 calculations (nm, fm and afmI ) to determine the magnetic state for all the compounds and I found them to ha

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

Thanks martin Experimentally they found that the vanadium sulphide is a pauli paramagnetic but I have found it to be antiferromagnetic like other transition metal sulphides but the magnetic moment value equals almost zero despite the fact that vanadium has 3 inpaired electrons. Best regards _

[Wien] About the magnetic moment of vanadium in vanadium sulphide

Dear wien2k users I have calculated the magnetic moment of vanadium sulphide in NiAs structure using the EECE méthod with alpha parameter equals to 0.05. despite the fact that the number of inpariated electrons is equal to 3 I found that the magnetic moment of vanadium is equal to 0.05 MB which

Re: [Wien] How to know if the M+2 has a high spin from calculation?

thank you Martin Gerhard Peter and Laurence for the answers I think the conclusion is as follows: The high or the low spin configuration of an ion is selected within the initialization and the best choice is appared in the result as in the case of Fe2+ ion. For the bond valence sums alternative

Re: [Wien] How to know if the M+2 has a high spin from calculation?

Hello again I have found in the literature that the spin state configuration is like the magnetic configuration. So we have to make 2 calculations: one for the high spin configuration and another one for the low spin configuration and we look after for the configuration more energetically stable.

Re: [Wien] How to know if the M+2 has a high spin from calculation?

Thank you victor for your answer The Fe+2 ion in the NiAs structure has an octahedral ccordination and has a high spin configuration. In wien2k code, where have we to look to check if , for example, the iron ion has a high spin configuration. Best regards

[Wien] How to know if the M+2 has a high spin from calculation?

Dear wien2k users We know that the ion Fe+2 has a high spin configuration (3d6 (teg(4) eg(2)) because the crystal field effect.. How to check that from calculation ? Best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theoche

Re: [Wien] How to simulate the ionic state of a compound?

uania for the articles Best regards 2017-08-24 1:23 GMT+01:00 Abderrahmane Reggad : > Thank you for all for the rich discussion > > If I introduce the Ni atom and I change the Z number to 27 or 26 it still > nickel because the atom is ont only Z and I change Z the number of neutr

Re: [Wien] How to simulate the ionic state of a compound?

changes. An other question: We suppose that the ionic state of NiO is a result from the electron density , can we force this ionic state to be Ni+3S-3 and it's yes how? Best regards 2017-08-24 0:43 GMT+01:00 Abderrahmane Reggad : > Hello > > The reason for my question is that I do

Re: [Wien] How to simulate the ionic state of a compound?

Hello The reason for my question is that I don't how does a DFT code work and I want to know if the ionic state is a result or an assumption. Thank you for contribution to clarify the picture. Best regards ___ Wien mailing list Wien@zeus.theochem.tuwie

[Wien] How to simulate the ionic state of a compound?

Dear wien users I want to simulate the NiO compound in its ionic state. We know that the Ni and O atoms have in their neutral state the atomic numbers 28 and 8 respectively. Now, if we want to study the ionic state of the compound Ni+2O-2, should we modify the atomic numbers to Z=26 for Ni and Z=

[Wien] About the package OrthoOpt

Dear wien2k users I have done structural optimization for orthorhombic structure using OrthoOpt packge of Tomas Kana but it works well. How to fix the problem? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +

Re: [Wien] Tetragonal lattice parameters optimization

Hello To optimize the tetragonal structure as for the hexagonal structure you can use the 2D-optimize package included in the wien2k code as in the following link: https://wien2k-algerien1970.blogspot.com/2016/09/optimization-of-hexagonal-and.html Good luck -- Mr: A.Reggad Laboratoire de Génie

Re: [Wien] How to use the LIBXC library?

You have right Dr gavin When I have opened the link in another web browser I could get the new version of userguide.I get the same version after I have delete the cash data. Thanks Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL

Re: [Wien] How to use the LIBXC library?

Thanks Dr gavin for all I still get the old version , I don't know why Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ Wien mailing list W

Re: [Wien] How to use the LIBXC library?

Thank you Dr for your detailed explanation as usual. Now, It becomes clear to me But the link of the userguide is for that of WIEN2k 14.2 version. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)56186196

[Wien] How to use the LIBXC library?

Dear wien developpers The new version of wien2k is arrived but there is no sufficient information on how to use the new library LIBXC implemented and how to combine the different functionals for exchange and correlation to get a result close to the experimental one. Best regards -- Mr: A.Reggad

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

Thanks again Dr Gavin * I see that the procedure in w2web is different from that of terminal * I couldn't understand why use x lapw1 -band -dn -orb when up is selected and use x lapw1 -band -up -orb when dn is selected * Do we make one plot for both spins or one plot for every spin? Best r

Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

Thanks again Dr Gavin for the explanation Since the total potential Vt is calculated by the program lapw0, we can find in the repertory SRC_lapw0 how the diiferent parts are implemented and their formulas. -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse:

Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

Thanks again Dr Gavin for the explanation Since the total potential Vt is calculated by the program lapw0, we can find in the repertory SRC_lapw0 how the diiferent parts are implemented and their formulas. On other side, I think the new library LIBXC contains all the formulas of the didderent par

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

Thank you Dr Gavin for the detailed explanation Can we adopt this procedure for band structure x lapw1(c) -band -up -orb # eece potential is included by orb x lapw1(c) -band -dn -orb x spaghetti (-c) -up x spaghetti (-c) -dn Best regards -- Mr: A.Reggad Laboratoire de Génie Physique

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

Hello again According to the notes of Elias Assmann ( http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/ldau.pdf) the program flow of the EECE method is as follows: runsp -eece - lapw0 lapw1 -orb -up,dn -lapw2 -up,dn - lcore -up,dn -lapwdm -up,dn - lapw2 -eece -up,

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

Thank you again Dr Gavin for the answer Effectively what you have said The adding of the flag "-eece" doesn't make error but it doesn't make change Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)5618619

Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

Yes I have read this subject but I am looking the formulas of GGA(PBE) functional Dr gavin has given a reference for the formulas for the energy parts but i am still waiting for the potential parts. Thank you Dr Gerhard for the effort Best regards -- Mr: A.Reggad Laboratoire de Génie Physique

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

I am sorry I have made mistake The main script x_lapw has a flag " -eece " and the script x lapw1 doesn't I don't know what's the difference between them And about the difference between the x lapw1 and x lapw1 -eece commands lies in the fact that the first is for standard method (gga or lda )

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

Thanks Dr Gavin for your answer - The the -eece flag exists for the script x lapw ( page 58 of the usetguide ( http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ) and I tried it and it works well. - Even for spaghetti I have executed the following command and it doesn't give err

Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

Thank you Dr Gavin for your ansswer It's what I am looking for . What about the formulas of the potentials Pc and Px? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

Hello again I have found the procedure for DFT+U and I have deduct that for onsite hybrid as follows and I want to know if it's correct: - *Band Structure* 1. copy case.klist (case= hcp,fcc,bcc,sc) 2. copy case.insp and enter the value of Efermi in case.scf2 3. verify Emin Emax (-

[Wien] How to calculate Band structure and DOS by the onsite hybrid method

Dear wien users What's the procedure used to calculate the band structure and DOS using the onsite hybrid method. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie

Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

Thank you Mr Boulet for you reply. I have already done this search and I couldn't find the formulas implemented in the wien2k code for the functional PBE. Pc(pbe),Px(pbe),Ec(pbe) and Ec(pbe)? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: B

[Wien] The correlation and exchange formulas of potential and energy for PBE functional

Dear wien developpers I need the formulas of the correlation and exchange potentials and energies (Pc, Px, Ec and Ex) for the functional PBE implemented in the wien2k code . Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN

Re: [Wien] problem in 2Doptimize.job or in my method ...

For a beginner, and to use the 2Doptimize package with the method PBE+U he has to following procedure: - create a session using the w2web interface and put in the working repertory the following files: * case.struct with reduction factor equals to more than 10 percent to re

Re: [Wien] The results of the 2Doptimize package

Thank you Prof Laurence for the information I have been knowing how to do that before until finding a converse statement in the guide of the 2Doptimize package that have confused me. Thank you again -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 A

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