### Re: [Wien] How to include the localized d orbitals in the atomic spheres?

Thank you Dr Pieper for the clarification. How much does the including of the localized d orbitals inside the atomic spheres improve the band gap and the magnetic moment ? And how can we include all the localized d orbitals inside the atomic spheres? Best regards Mr: A.Reggad Laboratoire de

### Re: [Wien] Can we eliminate the correlation-exchange effect

Hello again I am wainting for an answer to my question Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

### Re: [Wien] Different convergences in Non-SP and SP methods

Thank you Dr Pieper for you answer According to the results with a difference of 0.001 Ry , can we considere the 2 calculations are the same ? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963

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

Thank you Dr Guechi for your answer Now how to solve this problem Iteration 23 WSSR: 5.95105e-25 delta(WSSR)/WSSR : -0.343082 delta(WSSR) : -2.0417e-25 limit for stopping : 1e-05 lambda : 1.12698e+07 resultant parameter values a1 = -1536.32 a2

### Re: [Wien] Tr : Boltztrap with symmetry operation "inversion"!

You can use the boltztrap code for every structure What's the problem of inversion symmetry ? you will find the following links beneficial for you http://wien2k-algerien1970.blogspot.com/2016/09/the-installation-and-execution-of.html

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

I have found in which file I get the optimal values of the lattice parameters but the question is now what's the best fit order to use. There are big differences between the result of different fit orders # Order of fit 3 a0= 6.60816 , c0= 10.1455 bohr a0=

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

Thank you Prof Blaha for these guidelines . They will be of great benefit for me. 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

### Re: [Wien] Different convergences in Non-SP and SP methods

Here is the picture https://3.bp.blogspot.com/-nQPv4kYEP6E/WGTv3rUyu_I/B6s/XBiwlkWG7oIeG73NeliKhvwaTzqYHrlsQCEw/s640/E-V-Plot2.png -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie

### [Wien] Different convergences in Non-SP and SP methods

Dear wien users I have done the same calculation with 2 different and equivalent methods and they gave me different results as it's shown in the joined picture. 1- Non Spin Polarized calculation GGA using the command run_lapw 2- Spin Polarized calculation GGA using the command runsp_c_lapw This

### Re: [Wien] Different convergences in Non-SP and SP methods

Thank you Prof Blaha for your reply I have used the default convergence criterium (-ec 0.0001) and I need to use the values to get the same curve. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel:

### [Wien] LIBXC 3.0

You may download the compiled version (compiled with the compiler ifort ) from this link : https://drive.google.com/open?id=0B-QmTukdEFfQX29LcHRSbzktYjQ and you may follow this video for the installation of the new version of wien2k_2016.1

### [Wien] The results of the 2Doptimize package

Dear wien users I have optimized an hexagonal structure with the package 2Doptimize and I want to know in which file we find the optimal values of the volume V and the ratio c/a. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL

### Re: [Wien] LIBXC 3.0

You may download the compiled version (compiled with the compiler ifort ) from this link : https://drive.google.com/open?id=0B-QmTukdEFfQX29LcHRSbzktYjQ and you may follow this video for the installation of the new version of wien2k_2016.1

### 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

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

Thank you Prof Blaha This is what I did until I found in the guide of the 2Doptimize package to uncomment this line for the SP case it would be confusing for me. Thank you again -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA

### Re: [Wien] The self-interaction-correction still exists for U=0

Hello again I am wainting for an answer for my last question and I think Mr Novak is the most qualified to do that since he's whose implemented the approach LDA+U in the wien2k code. -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN

### [Wien] Convergence problem within the method GGA+U

Dear wien2k users To determine to magnetic ground state among three states , I have made three calculations for each state . The problem encontred is to get the convergence for all the case even with the increade of k points number and the energy convergence criteria. I have joined the SCF

### Re: [Wien] Convergence problem within the method GGA+U

Hello again I have deleted the following option of charge extrapolation because with it the convergence was worst clmextrapol_lapw if (-e NiS-afmI-optV_U0-ec1.clmup && ! -z NiS-afmI-optV_U0-ec1.clmup) then clmextrapol_lapw -up clmextrapol_lapw -dn endif Best regards --

### Re: [Wien] Convergence problem within the method GGA+U

Hello again When you choose a convergence criterion for energy equal to 0.1 , do you think it's normal that the scf cycle stops arbitrarily ; onetime stops when dE= 0.59 and another time stops when dE= 0.23 and so on. I didn't see such a situation in the previous versions Best

### Re: [Wien] Convergence problem within the method GGA+U

Thank you Prof Blaha for your answer 1- "From the file on the web, you cannot determine the final convergence" I haven't been knowing that before and thanks before for this information and I realize that's the source of confusion. 2- "The numbers you quote are for the last but one iteration,

### Re: [Wien] Convergence problem within the method GGA+U

Thanks again Dr Fecher for your answers - it can never stop precisely at the number you give That's what happened in my case but according to the statement of Prof Blaha we can't refer to the web screen printing and we have to check the case.daytime during every cycle Best regards -- Mr:

### Re: [Wien] The self-interaction-correction still exists for U=0

Thank you Dr Fecher for your reply 1- My question "why " is related to the fact normally DFT+U method with U=J=0 leads to the DFT method but for me despite the trying to control the convergence I got a little difference. I wanted to make sure that the fact to make U=0 and J=0 would lead the make

### 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

### [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:

### [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

### 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

### 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 <jazai...@gmail.com>: > Dear Delamora > > It's up to now that I start to work with the magnetic structure of the &g

### 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

### [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

### 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

### 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

### 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

### 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:

### 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

### 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

### 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

### 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 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

### 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

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

for the articles Best regards 2017-08-24 1:23 GMT+01:00 Abderrahmane Reggad <jazai...@gmail.com>: > 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 c

### [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

### [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

### 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

### 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 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

### 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

### 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 <jazai...@gmail.com>: > Hello > > The reason

### 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

### [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] 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] "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

### 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

### 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

### 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

### 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:

### 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

### 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:

### 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

### 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

### 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] 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