[Wien] Why the antiferromagnetic structure of Cr is still cubic

Dear wien2k users I have read that the antiferromagnetic ordering is accompanied with a little structural distortion as in the case of NiO. This latter is characterized by a distortion from NaCl to rhomboherdral structure; but for the chromide Cr the structure is still cubic when there is a

[Wien] Why the antiferromagnetic structure of Cr is still cubic

Dear wien2k users I have read that the antiferromagnetic ordering is accompanied with a little structural distortion as in the case of NiO. This latter is characterized by a distortion from NaCl to rhomboherdral structure; but for the chromide Cr the structure is still cubic when there is a

Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

Thanks Mr Khan Manuel for your contribution to enrich the subject of geometrical frustration and magnetism . After reading your contribution, I made the following remarks: * you have said:In the case of NiO the magnetic order reduces the symmetry to monoclinic, but what we know all is that the

Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

Thank you Pr Stefaan Cottenier for your contribution According to what your are saying , the real magnetic structures for Chromide is tetragonal and orthorhombic and not cubic as it's mentionned in the userguide. I think the cubic magnetic structure fo Cr is given just to simply the calculation

Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

Thanks again Pr Stephan for the rich information Now , I understand the origins of the tetragonal and the orthorombic distortions for the cubic structure of Chromium Cr. I know how to add the spin-orbit coupling in the wien2k code to get the tertragonal structure , but I don't know how to take

Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

Thanks again and I have read that the lifting of the Geometrical Frustration lead to Ferrimagnetism. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list

Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

Thanks Dr Delamora for your reply Now I inderstand that and according to this raison "geometrical frustration" , is there any structural distortion in the planes (100) and (110) for the NaCl structure. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret

Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

Thanks again Dr Delamora for your explanation 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] Why the antiferromagnetic structure of Cr is still cubic

Thanks again Mr Juan Manuel for the rich information Would you tell me to what extent this information is just: *The character of the unit cell distortion is determined by the orientation of the easy magnetization direction (EMD) of the compounds for binary RCo2 [6]. A close correlation between

Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

Thanks again Pr Staphan for the procedure and the article. Unfortunately I have no idea about the Spin Density Wave and I have to learn more about it. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie

[Wien] How to simulate the spin reorientation in the magnetic study

Dear wien2k users we know that the spin reorientation in the magnetic structure has an effect on the physicak properties of materials. How to simulate that using the wien2k code Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie

Re: [Wien] How to simulate the spin reorientation in the magnetic study

Thanks Mr Victor for your reply I have learned from the literature that spin-orbit coupling is involved in the spin orientation . Even for a ferromagnetic or a antiferromagnetic state , the spins have different orientations. How can we determine the orientation of the spins according to the use

Re: [Wien] How to simulate the spin reorientation in the magnetic study

Thanks Mr Victor for the clarification because I was wondering if I am not able to ask good questions. I am from Algeria and I am working on the antiferromagnetism in some materials and I wanted to know how to simulate magnetic phase transition with spin reorientation. Thank you for the link of

Re: [Wien] How to simulate the spin reorientation in the magnetic study

Thanks Mr Victor for the advise, but right now I need a special workshop that talk about my interesting. thanks again -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list

Re: [Wien] Constrained LDA calculations to find effective U

Dear all I have got result similar to that of Mr Gavin with the version 14.2 and using the script but I need to know how to change the imput files for another compound (for example : NiS) Best Regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie

Re: [Wien] What are the atomic positions of the antiferromagnetic structure of the NiS compund

Thank you Mr Abo for your reply. I have tried your precedure and I got the same results. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] How to apply the method of Madsen and Novak to generate the imput files of any compound

Hello wien2k users I have done successfully the calculation of the U parameter of the NiO material using the method of Georg K. H. Madsen and Pavel Novak throw their article (Article) . Now I want to know to use this method to generate

[Wien] What are the atomic positions of the antiferromagnetic structure of the NiS compund

Dear wien2k's users I'm going to do the antiferromagnetic calculation of the NiS compound which has the NiAs structure in the non magnetic state (space group: 195 ;atomic positions : Ni2a 0, 0, 0 S 2c 1/3, 2/3, 1/4) The antiferromagnetic structure , as i found in the

[Wien] What are the magnetic structures of the pyrite structure

Dear wien2k users I am working on the the calculation of the antiferromagnetic state of the materials of pyrite structure . I need the magnetic structures of types I and II of this crystal structure The pyrite structure has the chemical formula of FeS2 and has the space group of Pa_3 (

[Wien] A question about the magnetic structure of a hexagonal crystal structure

Dear wien users For the purpose of determing the ground state magnetic structure of a NiAs structure, I have studied the three possibles magnetic structures, but for one of them I have found an othorhombic structure. Is it possible to get a such structure? Best regards -- Mr: A.Reggad

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:

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

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 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

[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:

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

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

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] 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] 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

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:

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

[Wien] Which notation for the spin direction in hexagonal structure

Dear Wien2k users I want to introduce the spin-orbit coupling in my calculation for a hexagonal structure. Would you inform me which notation should we use to introduce the spin direction : that of 3 indicesor that of 4 indices. NB: The spin direction for my case is the z direction Best

Re: [Wien] Which notation for the spin direction in hexagonal structure

Thanks Dr Xavier for your quick reply After typing the command : initso_lapw I got this error algerien1970@linux-1h0d:~/Bureau/NiS> initso_lapw The file NiS.in2c has been generated automatically >Please select the direction of the moment ( h k l ) (For R-lattice in R

Re: [Wien] Is there an effect of SO on the ground state

Hello again I am waiting for an answer to my question . My question is about the effect of the inclusion of the Spin-Orbit Coupling on the ground state energy. I want to know if the SO affect the ground state energy also or It only causes the splitting of the degenerate state energies. Any

Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

Thank you Prof Blaha for the fruitful information and sorry for the misunderstanding 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] Difference between case.inst files for non spin-polarized and spin-polarized cases

But when I have used the spin polarized atoms for a non spin-polarized calculation I have found a different energy . I have done a non spin polarized initialization using the expert mode and when comparing the results with two other calculations fm and afmI to determine the most stable magnetic

Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

Thank your Prof Blaha for your quick answer I have used the command "instgen -ask " and I have found the difference between them as follows: Non spin-polarized case: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.0 N 3,-3,2.0 N 4,-1,1.0 N 4,-1,1.0 N Thank your Prof Blaha for your quick answer I

Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

I think there is a misunderstanding 1/ The problem lies in the expert mode of the graphical interface w2web. I think I have always to use the instgen -ask script before doing the initialization within the expert mode even for a non spin-polarized calculation. 2/ I didn't understand this

[Wien] How to use mBJ method to determine the magnetic ground state

Dear Wien Users I have used the PBE+U method (with U=4.5 eV) to determine the magnetic ground structure which is AFM1 for 3d compound. I have succeded to get this magnetic ground state but the problem is that I have got a gap bigger than the expermimental one (0.1 and 1.3 eV). Now, I want to

[Wien] Minimization before Volume Optimization ?

Dear Wien2k Users I want to do volume optimization for 5 structures (nm (hex);afmI(hex),afmII(orth) and afmIII(orth)) to determine the magnetic ground state. Should I do minimization of the atomic positions for the orhorhombic structures (because of the free parameter) before doing volume

Re: [Wien] Minimization before Volume Optimization ?

Hello again I am still waiting for any answer for my query . every effort will be helful 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] Minimization before Volume Optimization ?

Dear Gerhard Yes I did but my question is about the determination of the magnetic ground state . Is it necessary the minimization of the atomic positions for this purpose? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie

Re: [Wien] Minimization before Volume Optimization ?

Thank your Gerhard and Dobysheva for your answers * Do you think the ground state is the state with arbitrarily choosen positions of the atoms ? - No,of course bur I want to be sure * When you make a calculation you take _a_model_ instead of an actual sample. The choice of the model usually

Re: [Wien] Minimization before Volume Optimization ?

Now I want to know if a low symmetry structure (orthorhombic) derived from its high symmetry structure (hexagonal NiAs )has its atomic positions optimized (because they are created with sgroup program) or need to be optimized . Best regards -- Mr: A.Reggad Laboratoire de Génie Physique

Re: [Wien] Minimization before Volume Optimization ?

Thanks Mr pieper for the rich information . So , I have to minimize the atomic positions of the new low symmetry structure with respect to internal forces, or energy. Now the question is: Is there any difference between using the internal forces or the energy ? or it's the same ? -- Mr:

Re: [Wien] How to use mBJ method to determine the magnetic ground state

Dear Azam Do you think that the adding of SO coupling will reduce the value of the found gap (1.3 ev ) to the exeperimental value of 0.1 eV. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien

Re: [Wien] What's the difference between the spin-polarized and the non spin-polarized calculations

Thank you Dr Gavin for your reply and also for your interesting for my questions. I have checked the 2 presentations but I didn't find what I look for . It's mentionned that in non spin-polarized calculation the spin-up density = the spin-down density . Which parameters are they monitored to

Re: [Wien] What's the difference between the spin-polarized and the non spin-polarized calculations

Thank you Dr Gavin and Dr Gerhard for your answers. The were really very fruitful for me. We can consider that the non spin-polarized is a special case of the spin-polarized case. therefore we can use the equations of the general case to get the equations of the special case. So we can make

[Wien] A new package for the Convergence Tests

Dear users of Wien2k Our group, because of the tedious task of convergence tests operation, has asked to our colleague Mr Benabdellah to develop a code that can do the job for us. The result is this beta version that needs improvement according to your remarks after trying it. You can download

[Wien] A new package for the Convergence Tests

This the corrected link for the use of the package [Wien] A new package for the Convergence Tests -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] What's the difference between the spin-polarized and the non spin-polarized calculations

Dear wien2k users I have checked many discussions about the difference between the SP and the non SP calculations and I didn't find a sufficient explanation that removes the ambiguity . So I want to know the difference between the 2 calculations at the level of imput and results for a non

Re: [Wien] What's the correct procedure for mBJ calculation

Hi Polack According to the reply of Prof Tran ( check this link http://zeus.theochem.tuwien.ac.at/pipermail/wien/2016-March/024447.html ) , we can modify the c parameter until we get the experimental value of gap. I used the default parameters and it gives wrong value . This value of gap I

[Wien] Discrepancy in the simulation of the paramagnetic state

Dear Wien2k and Prof Blaha According to Prof Blaha ( https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01133.html ) , in the paramagnetic state, the local magnetic moments still exists bur oriented in arbitrary directions. And according to this approach , there are infinite

Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

Thank you Prof Tran for your answer You think that this value for gap value is enough . For the other quantity I am interested which is magnetic moment its value is good and doesn't change a lot for all the cases. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn

Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

Dear prof Tran I am sorry for the error of the gap value . The gap value that i want to reproduce is 0.1 ev . Thank you for your intersting -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list

Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

To Prof Tran Since the unmodified version of Beck-Johnson allows me to get 0.06 ev which corresponds to the value of C parameter equal to the unity (01). I think that to increase of this value would improve the gap value to 1 ev. The question is: Which value for C parameter shall I use to get

Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

Thank you again Prof Tran and Prof Laurence for your notes and guidenesses. For the procedure to searching the best method giving the best gap I am looking for . Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie

Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

Thank you Prof Laurence for your precious notes. In my strudy and at the first step, I am intersting to 2 quantities: energy gap and the magnetic moment. I am using 3 methods which are the GGA+U, mBJ and EECE and I want to know the effect of the exchange energy on these 2 quantities through

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

Sorry for my question I realized that the energy cut off determine the valence and the core states. The question is now as follows: Wen we use the maximum values for the Rmt such a way the spheres become touched. Does that guarantee that the 3d electrons are all inside atomic spheres? Best

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

Thank you Prof Cottenier for your answer My question is made according to the following statement: " The DFT+U and EECE are applied only inside atomic spheres " What does it mean that and how to realize it ? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun -

Re: [Wien] Discrepancy in the simulation of the paramagnetic state

Thank you Prof Blaha for your quick answer. The Ni atom is 3d transition metal . But my question is about the simulation of the paramagnetic state. There are many people that considere that the paramagnetic state is the non-spin polarierd one and the magnetic moment is zero, but you say no and

Re: [Wien] What's the correct procedure for mBJ calculation

I have used the unmodified version of Beck-Johnson and It gives me a little value for the gap 0.047 eV. and I also used the other parametrizations and they give a similar value as the original version of mBJ. I want to know how to reproduce a little value of 0.1 eV. Best regards -- Mr:

Re: [Wien] No convergence during Volume Optimization

Thank you Dr Pieper for your interesting to my questions. I have optimized the atomic positions before doing calculation. Tha thing that I didn't understand is that the convergence is reached for some points but not for others. For the "optimization notes " , there is no mention on the

[Wien] What's the correct procedure for mBJ calculation

Dear Prof Tran In the page 14 of WIEN2k_lecture-notes_2013 , It's mentionned that the saving of the PBE calculation precedes the first mBJ initialization ( http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf) while in the userguide (

Re: [Wien] What's the correct procedure for mBJ calculation

Thank you Mr Polak for your answer Yes, you are about the userguide as a unique reference. I have followed the procedure of the first reference and I got results. Another question: I have got a gap value of 1.3 ev for my compound which is bigger than the experimental value (0.1 ev) with the

[Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

Dear Wien Users I have a material with an experimental gap value of 0.1 ev and when using different methods I found values far from this value as follows: * mBJ method: - The original BJ parametrization : Eg=0.06 ev ---> There is no parameter to manipulate - The modified BJ

[Wien] No convergence during Volume Optimization

Dear Wien Users Sometimes , It happens that during volume optimization , the calculation doesn't converge to the chosen energy criteria and jumps to the next point . In this case, should we delete this point and choose another point or we could accept this calculation. For example , with energy

Re: [Wien] No convergence during Volume Optimization

Thank you Prof Laurence for your answer As I said in my answer to Dr Pieper I have resolved the problem by using another cell parameters and with other points. This problem happens usually when doing volume optimization and I my procedure to resolve the problem was to delete the points with

Re: [Wien] No convergence during Volume Optimization

Thank you Dr Pieper for the rich information. Yes I have a antiferromagnetic material and for the convergence problem ; the calculation jumps to the next point before reaching the energy criteria (foe example with energy criteria of 0.0001 , it jumps when reaching energy difference of 0.0008 ).

[Wien] What does it mean the commment " Unmatched " during SCF cycle

Dear Wien2k Users During the Volume optimization and after adding another point "-9 per cent " to get a good curve , I got this comment "Unmatched "even the calculation still running without error: The following show part of the SCF cycle with the comment "Unmatched " in cycle 5ETEST:

Re: [Wien] Is there an effect of SO on the ground state

Thanks Dr pieper for the rich information within your answer. Perhaps I didn't formulated my question well . I am not interesting exactly to the ground state energy , but to the magnetic ground state. As I mentionned before , I want to determine the magnetic ground state from 5 configurations:

Re: [Wien] What does it mean the commment " Unmatched " during SCF cycle

Thanks Dr Assmann for your quick reply I repetad the calculation and I same problem and I want to note that I modified the optimization script as follows: runsp_c_lapw -orb -o -ec 0.0001 Perhaps it's related to the use of "runsp_c_lapw " because it's the first time I used it I want to know if

Re: [Wien] What does it mean the commment " Unmatched " during SCF cycle

Thanks your Dr Xavier for your answer It's just a mistake here the command line is as follows: runsp_c_lapw -orb -p -ec 0.0001 I note that the calculation ends without problem Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie

[Wien] Is there an effect of SO on the ground state

Dear wien2k users I want to determine the ground state between the non magnetic , ferromagnetic and different antiferromagnetic states and I want to know if the inclusion of spin-orbit coupling affect the ground state or not. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université

Re: [Wien] Is there an effect of SO on the ground state

Thank you Dr Pieper for the detailed and fruitful information. For my compound with the hexagonal structure, I know beforehand the magnetic ground structure which is still hexagonal with magnetic order AF1, but for the 2 other magnetic structures for AF2 and AF3 , they become orthorhombic. Since

Re: [Wien] Which notation for the spin direction in hexagonal structure

Hello again I have resolved the problem. Now I ovserved that as in the case of NiO , the spin-orbit coupling doesn't improve the gap for my compound. My question is: Which quantities are influenced by the spin-orbit coupling? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique

Re: [Wien] Which formalism is adopted in the DFT+U method

Thank you Fecher for your answer I think the both formalisms are not implemented in the wien2k package 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] The self-interaction-correction still exists for U=0

Dear wien users I have some queries about the LDA+U method of Anisimov 1- Is the SIC version of LDA+U method the only one put by Anisimov ? because there are many works of Anisimov where there is no indication for the version of LDA+U method. 2- If we put U=0 , the self-interaction

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

Hello again Now, to answer my question I need from the wien2k developpers to provide us the Hamiltonian of the LDA+U(SIC) introduced by Anisimov and implemented in the wien code. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL

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

Thank you Prof Blaha for your answer I have found this textbook presented by your person ( textbook

[Wien] Which formalism is adopted in the DFT+U method

Dear wien users We know all that there are two formalism for the DFT+U method : the Dudarev and the Liechtenstein formalisms. I want to know is adopted in the wien2k code for the DFT+U method. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse:

[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] 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:

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

Thank you very much Dr Guechi for your help 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

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

Dear again For the Optimize.job script as for the 2Doptimize.job script it's necessary to uncomment the following line for spin-polarized case : # recommended option: use charge extrapolation *clmextrapol_lapw --> # **clmextrapol_lapw* if (-e NiS-afmI-opt2D_E09.clmup && \ ! -z

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

Thanks De Ghechi for your answer But I didn't the statement to uncomment this line only for SP case according the guide of 2Doptimize.job from this link http://susi.theochem.tuwien.ac.at/reg_user/textbooks/2Doptimize.pdf Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université

[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] 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

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

Thank you Dr pieper again for the clarification Now, It's clear for me Another question is as follows: How to consider electrons (for example d electrons ) as localized or itinerant or half half or it's considered within the calculation? Best regards -- Mr: A.Reggad Laboratoire de Génie

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

Thank you Dr Assmann for the clarification Now , Can we consider a part of d electrons as localized and the other part as itinerant (for example half and half )? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie

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

Thank you a lot Dr Pieper for your contribution I have already given the question to Dr Elias and I am wainting Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list

[Wien] Can we eliminate the correlation-exchange effect

Dear wien users I want to study the effect of correlation and exchange upon some properties separately and I want to know if it's possible to do that . i.e. eliminate the exchange effect and maintin the correlation effect and the inverse . NB: I know that we can't do it completly since the both

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=

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