### Re: [Wien] C2/m: strange behavior

Dear Igor, Here is a nice reply from Peter (he did some time ago) www.mail-archive.com/search?q=C2%2Fml=wien%40zeus.theochem.tuwien.ac.at Indeed, for such space-group only one setting is working properly. Cheers Xavier mazin ma...@nrl.navy.mil a écrit : Hi, I am working with a C2/m

### Re: [Wien] C2/m: strange behavior

here is the correct message : http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08149.html Xavier Rocquefelte xavier.rocquefe...@cnrs-imn.fr a écrit : Dear Igor, Here is a nice reply from Peter (he did some time ago) www.mail-archive.com/search?q=C2%2Fml=wien

### Re: [Wien] reletivistic effects

By default, WIEN2k do scalar relativistic calculations, i.e. - relativistic calculations for the core states inside the muffin-tin spheres - non-relatativistic calculations for the valence states To include relativistic effects for the valence states you must do spin-orbit calculations on top

### Re: [Wien] Adding excitonic effects

for your quick and detailed reply. I am calculating the valance optical properties, where the hole is positioned in the valance states; JDOS, Energy loss function etc. Thanks - Original Message - From: Xavier Rocquefelte xavier.rocquefe...@univ-rennes1.fr To: A Mailing list for WIEN2k

### Re: [Wien] Wien2k OPTIC crashing for XMCD calculation

Did you try without the parallel version of WIEN2k? If the calculation is fast it will be an easy way to figure out if the problem is related to optic program or its parallel version. Indeed, the last step of the parallel version of optic program is to gather all the data and I remember

### Re: [Wien] Adding excitonic effects

To properly describe an exciton, which is a two-particle entitie, you need a two-particle theory at least. DFT is a one particle theory, thus it is not suited to properly describe excitonic effects. For solids you must use the Bethe Salpeter Equation (BSE) which is implemented in other codes

### Re: [Wien] Partially Occupied Wyckoff site

Dear Farshad, As mentionned by Pascal you must use a supercell. For instance, if you use a small supercell with 2a x 2b x c, you will have 8 positions for the 2a site. In such a sitiuation you will be able to do the following occupation: - 1Li and 7 Fe, i.e. occupations of 0.125/0.875 - 2Li

### Re: [Wien] elast for magnetic material + curie temp

About the Néel temperature, I know two main strategies: - If you know an analytical formula which relates TN with J values (J: magnetic exchange parameters of your system) then you can estimate TN from DFT calculations. It will require the calculation of all the J's values of your system. Such

### Re: [Wien] need your help

You must also read this document produced by Stefaan Cottenier. http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW-2_cottenier.pdf In particular p43 and the following pages. Regards Xavier sikander Azam sikander.physi...@gmail.com a écrit : Dear all When we plot the band structure so

### Re: [Wien] need your help

Dear Azam Many excellent books could help you to understand how a band structure works. I recommend you to look at the following web sites: http://www.chem.uci.edu/~lawm/Hoffmann.pdf

### Re: [Wien] question regarding magetic moment

Dear Rishi Indeed, WIEN2K provides numbers with 4 digits however it does not mean that the value is accurate up to 4 digits. The accuracy will depend on: - the convergence criteria you are using. - the RMT you are using. Indeed the magnetic moment for each atom is estimated inside the

### Re: [Wien] Graphene bandstructure

Dear Fhokrul Your structure looks strange to me. The angle is 60° and not 120° and it seems that you do not take benefit of the symetry. Here is a cif file of graphene based on the graphite structure in which I have simply increase the c parameter. The structure you are using may explain why

### Re: [Wien] negative epsilon 1

Dear Brik What you found is usual and is simply the signature of a high absorption in this high energy region. Indeed, a simple way to understand the negative value of eps1 is to look at the following relation: eps1 = n^2 - k^2 with n the real part and k the imaginary part of the complex

### Re: [Wien] which file I can delete

Dear Dr. Bhamu you forget to put "-d" which explain why you did not restore from the files contained in the directory. You must use the command restore_lapw -d directory More details, here: http://100.36.165.205/usersguide/5_Shell_scripts.html#SECTION05222000 Regards Xavier Le

### Re: [Wien] Error in initialising GGA+U

. Then i manually created the case.indm file, the scf runs only a single cycle . Thereafter showing a Stop message Thanks On Tue, Aug 2, 2016 at 1:45 PM, Xavier Rocquefelte <xavier.rocquefe...@univ-rennes1.fr <mailto:xavier.rocquefe...@univ-rennes1.fr>> wrote: Dear Shakeel

### Re: [Wien] Error in initialising GGA+U

Dear Shakeel You must create two files when initializing a GGA+U (or LDA+U) calculation, i.e. case.inorb and case.indm (or case.indmc if no inversion center in the space group). Normally when you start such a calculation from the w2web interface, the interface open a template file to allow

### Re: [Wien] UNPHYSICAL RMT of atom

It seems that you did a mistake in the generation of the case.struct file. If you have the structure in VESTA you can export in CIF format and then use cif2struct. Best Regards Xavier Le 01/02/2017 à 08:21, Rajneesh Chaurasiya a écrit : Dear Wien2k user, I want to compute the electronic

### Re: [Wien] Need help to set k-points

One of the best approach is to do a SCF calculation for a small number of k-points and then increase gradually this number. Then you plot the total energy as a function of the number of k-points and you will choose the smallest number giving rise to a good convergency. Ideally you should do

### Re: [Wien] Mixer surprise when using PBE0 hybrid on-site functional

immediately. On Fri, Jan 20, 2017 at 2:03 PM, Xavier Rocquefelte <xavier.rocquefe...@univ-rennes1.fr <mailto:xavier.rocquefe...@univ-rennes1.fr>> wrote: Dear Colleagues I did recently a calculation which has been published long time ago using a old WIEN2k versio

### [Wien] Mixer surprise when using PBE0 hybrid on-site functional

Dear Colleagues I did recently a calculation which has been published long time ago using a old WIEN2k version (in 2008). It corresponds to a spin-polarized calculation for the compound CuO. The symmetry is removed and the idea is to estimate the total energies for different magnetic orders

### Re: [Wien] Mixer surprise when using PBE0 hybrid on-site functional

these have small eigenvalues in the mixing Jacobian which are removed when symmetry is imposed. All one can do is use MSEC3 or some of the additional flags (see the mixer README) such as "SLOW". Fifth...probably exists, but I can't think of it immediately. On Fri, Jan 20, 2017 at 2:03

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

Dear Colleague The notation is with three indices. It will be along the directions defined in your case.struct file. In other words, if you put 0 0 1, it will be along the c-axis of your case.struct file. Best Regards Xavier Le 09/10/2016 à 12:52, Abderrahmane Reggad a écrit : Dear

### Re: [Wien] Query about SOC in WIEN2k

Dear R. Chouhan Just to complete the very nice answer of Peter. I have used the force theorem as explained by Peter using GGA+U to estimate MCA and in the cases I have considered it works amazingly nicely. As Peter said, I was using P1 symmetry and checking carefully the convergency before

### Re: [Wien] it possible to apply first DFT+U and then mBJ+U?

Dear Bhamu In the present case, you are dealing with Ag+ ions and thus a d10 electronic configuration for silver. In such a case applying a Hubbard correction will mainly lead to correct the position of the Ag(4d) states which are all occupied and below the O(2p) band. It should not affect

### Re: [Wien] degeneracy problem in dipole matrix elements

Dear Mengxi Wu If I clearly understand you, you are considering the GAMMA point where the bands are degenerate. At the GAMMA point these bands have the same symmetry to my point of view, explaining why the dipole matrix is non-zero. Thus your result is expected to my point of view. Best

### Re: [Wien] charge density

Could you clarify your question. What do you mean by "each range"? - Energy range - Density value Le 13/11/2016 à 16:54, boudiaf khadidja a écrit : Dear Wien2k user I use VIETA to plot the charge density ;But I need to know a way to plot or get the values of each range for the charge

### Re: [Wien] overestimated band gap by PBE

Dear Bhamu First of all, your band gap to be accurate need many kpoints when taken from the SCF file. The best is to plot the band structure. Then you will have the fundamental band gap, not the optical band gap (usually larger). In your case, you must also include the spin-orbit coupling

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

Dear Colleague The option "-o" does not exist. It seems that you wanted to put "-so" ... Is it the case ? Cheers Xavier Le 02/11/2016 à 14:24, Abderrahmane Reggad a écrit : Thanks Dr Assmann for your quick reply I repetad the calculation and I same problem and I want to note that I

### Re: [Wien] Optic with and without SO

Sétif1 (Algeria)/ /http://laboratoires.univ-setif.dz/L.E.S.I.M.S// Le Vendredi 13 janvier 2017 20h04, Xavier Rocquefelte <xavier.rocquefe...@univ-rennes1.fr> a écrit : I imagine that you have done a spin-polarized calculations. If so, you must sum the spin-up and spin-down contributi

### Re: [Wien] Optic with and without SO

I imagine that you have done a spin-polarized calculations. If so, you must sum the spin-up and spin-down contributions when you are doing the epsilon2 spectrum without SO. Cheers Xavier Le 13/01/2017 à 19:06, Nacir GUECHI a écrit : Dear Professor Peter Blaha and Wien2k users. I calculated

### Re: [Wien] [partially solved] help is needed for case.inkram file (scissors operator)

Dear Bhamu The Fermi level when expressed in Rydberg is given with respect to the printed value in the scf file. In contrast, by convention the Fermi level is fixed at 0 when given in eV. In your case, if you have the following data :FER = +0.134 Ry, it means that you must supply this value

### Re: [Wien] How to know the user id & password for graphical interface of wien2k

Dear Shamik The userid and password are generated when you start for the first time the w2web interface by typing in the unix terminal: w2web If it has been already generated, you have then created a directory named .w2web which contains configuration files. One easy solution is to remove

### Re: [Wien] The number of bands is less than what I want

Dear Bingrui Peng What are the eigenvalues and how many bands do you have in the valence states. When you did "x lapw1 -band" what was the energy range of your calculation. Look at the case.output1 file, it contains the eigenvalues for each k-points. You will then see the number of bands

### Re: [Wien] Ferromagnetic compound has non-magnetic moments

Dear Timothy The main problem here is that in such intermetallic compound you must have both itinerant and localized magnetisms which is not so trivial to treat from DFT and adding an Hubbard correction will not help. To my point of view the problem can be solved by looking at the

### Re: [Wien] Ferromagnetic compound has non-magnetic moments

Dear Timothy The main problem here is that in such intermetallic compound you must have both itinerant and localized magnetisms which is not so trivial to treat from DFT and adding an Hubbard correction will not help. To my point of view the problem can be solved by looking at the

### Re: [Wien] nband should be an integer

Indeed, it seems that there is an error in the read_input.f file of SRC_hf. If SCREENED if TRUE everything is fine, but not when SCREENED is FALSE, because in this case the program does not read SMU. Here I did a simple modification (in red) of read_input.f : ... read(4,*) screened

### Re: [Wien] zigzag potential interpretation

Dear Gerhard One clarification is needed I think. The discussion was about applying an external ELECTRIC field (not a magnetic one). Thus one part of your answer concerns something else which is also interesting :) Indeed, my PhD student has written a modification of WIEN2k to take into

### Re: [Wien] Magnetocrystalline anisotropy

Dear Lyudmila The fact we have a small angle with axes is expected (also observed experimentally). It is related to the monoclinic symmetry of the system which permits it. However, you gave me an idea that I will test now and comment soon ;) Cheers Xavier Le 10/01/2018 à 10:40, Lyudmila a

### Re: [Wien] Magnetocrystalline anisotropy

wered to my question. It was essential to identify such a mistake which has a huge impact on the results. Best wishes Xavier Le 10/01/2018 à 10:47, Xavier Rocquefelte a écrit : Dear Lyudmila The fact we have a small angle with axes is expected (also observed experimentally). It is related to the

### [Wien] Magnetocrystalline anisotropy

Dear Colleagues I recently obtained a surprising result concerning the calculation of the magnetocrystalline anisotropy energy (MAE) of SeCuO3. This compound has a monoclinic symmetry (SG. P21/n) and is known to be antiferromagnetically ordered at low temperature. Here I provide the

### Re: [Wien] Magnetocrystalline anisotropy

regards Jaroslav On 09/01/18 09:44, Xavier Rocquefelte wrote: Dear Colleagues I recently obtained a surprising result concerning the calculation of the magnetocrystalline anisotropy energy (MAE) of SeCuO3. This compound has a monoclinic symmetry (SG. P21/n) and is known to be antiferromagn

### Re: [Wien] Magnetocrystalline anisotropy

the recent modifications in SRC_ORB and SRC_LAPW2 related to the manipulation of case.vorbup, case.vorbdn and case.vorbud files. Surprisingly, the EECE+SO calculations in WIEN2k_16 are symmetric, while not in WIEN2k_17. Next soon ... I hope. Xavier Le 10/01/2018 à 15:10, Xavier Rocquefelte

### Re: [Wien] Magnetocrystalline anisotropy

of such approximation ? Considering your last comments, it seems not due to the execution of the orb program only in lapw1 and not during the perturbative procedure. Thank you by advance. All the best, William Lafargue-dit-Hauret Le 16/01/2018 à 17:05, Xavier Rocquefelte a écrit : I was not clear

### Re: [Wien] Magnetocrystalline anisotropy

and not WIEN2k_17. We are now comparing the two versions of the code. Regards Xavier Le 16/01/2018 à 12:10, Xavier Rocquefelte a écrit : Dear All Finally the problem is not completely solved. More precisely, when we are doing GGA+SO calculations and using a correct kmesh (no temporal symmetry

### Re: [Wien] Magnetocrystalline anisotropy

this should not matter. b) Hack the runsp_lapw script so that -orb is applied to lapw1, not in lapwso c) Run without the up/dn component (-noorbud) On Tue, Jan 16, 2018 at 7:50 AM, Xavier Rocquefelte <xavier.rocquefe...@univ-rennes1.fr> wrote: Here is a document showing the results graphically.

### Re: [Wien] Magnetocrystalline anisotropy

that for -eece -so, case.vorbud is NOT present (from previous LDA+U). Peter On 01/16/2018 02:50 PM, Xavier Rocquefelte wrote: Here is a document showing the results graphically. https://filesender.renater.fr/?s=download=8ac3a214-edfa-4894-fa1f-27aba5a5522f It really looks like the problem

### Re: [Wien] Magnetocrystalline anisotropy

/2018 04:52 PM, Xavier Rocquefelte wrote: Dear Peter You are totally correct. We are doing SO non-selfconsistent by using a standard procedure for EECE calculations: runsp_lapw -eece -p -ec 0.1 -NI and then we estimate the MAE using this non-SCF procedure : Increase EMAX in case.in1c

### Re: [Wien] Magnetocrystalline anisotropy

in case.inso) Please check the presence of case.vorbud. It must not be there for EECE. You could also test Laurence suggestion, running: x lapw1 -up/dn -orb x lapwso -up (no -orb !!!) and see of it makes a difference. On 01/16/2018 04:52 PM, Xavier Rocquefelte wrote: Dear Peter You

### Re: [Wien] Magnetocrystalline anisotropy

additional soft modes which only poorly converge. On Tue, Jan 16, 2018 at 8:09 AM, Xavier Rocquefelte <xavier.rocquefe...@univ-rennes1.fr> wrote: Dear Laurence Here is the point. Our results show that in version 17 a problem occurs related to the time-reversal, which appears only if we

### Re: [Wien] regarding k-mesh and tolf

Dear Chin S. Your system is metallic from the point of view of DFT which is not a surprise. In your last calculation, which is the more accurate you simply catch this fact ... In other words in your previous calculations you had 0.1 eV gap due to less kpoints and/or less accurate

### Re: [Wien] regarding k-mesh and tolf

with the structure having forces ~2-3 mRy/Bohr? Thank you very much! Chin S. On Saturday 27 January 2018, 6:31:35 PM IST, Xavier Rocquefelte <xavier.rocquefe...@univ-rennes1.fr> wrote: Dear Chin S. Your system is metallic from the point of view of DFT which is not a su

### Re: [Wien] regarding k-mesh and tolf

for your system. Cheers Xavier Le 27/01/2018 à 16:01, chin Sabsu a écrit : Sir, it is A2BX6, x is halogen. Sent from Yahoo Mail on Android <https://overview.mail.yahoo.com/mobile/?.src=Android> On Sat, Jan 27, 2018 at 7:23 PM, Xavier Rocquefelte <xavier.rocquefe...@univ-r

### Re: [Wien] zigzag potential interpretation

To be honest I also feel that something is missing in my last arguments. What is the electronic configuration of Fe at the surface? The orbital occupancy could play a role in the understanding of the present observation. Le 02/01/2018 à 15:37, Xavier Rocquefelte a écrit : Dear Stefaan

### Re: [Wien] zigzag potential interpretation

Dear Stefaan As always it is very nice to read your posts :) I will only react on your "Thought 3". What will happen if you do the same calculation along 00-1? To my point of view, you will obtain the same result. Indeed, the magnetic anisotropy (MAE) of bulk-Fe must be symmetric. Here you

### Re: [Wien] stability issue

Dear Chin Your question is a little aside from the WIENLIST. Indeed, it is thermodynamics. In equation 1, you evaluate the enthalpie of formation of the compound ABO3 from the reactants AO and BO2 using internal energies. Indeed, you neglect the volumetric effect (P deltaV). From your DFT

### Re: [Wien] zigzag potential interpretation

o dig through the code to see if the vector values being output are time forward or backwards." What you observe is certainly due to this aspect because point group of the iron atoms in this cell is 4mm. Cheers Xavier Le 03/01/2018 à 15:41, Xavier Rocquefelte a écrit : Dear Gerhard One cla

### Re: [Wien] zigzag potential interpretation

‘outward’ for the other layer, is not correct. Yet I don’t see why. Thanks! Stefaan *Van:*Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] *Namens *Xavier Rocquefelte *Verzonden:* dinsdag 2 januari 2018 15:38 *Aan:* wien@zeus.theochem.tuwien.ac.at *Onderwerp:* Re: [Wien] zigzag potential

### Re: [Wien] optics broken symmetry

As you Laurence, I was thinking about the effect of shifting or not the kmesh! Peter, do you think it will lead to a better convergence? Cheers Xavier Le 03/09/2018 à 13:59, Laurence Marks a écrit : What you are doing "should" work -- I have done similar things myself. I have also managed

### Re: [Wien] Charged cells using hybrid functionals

Dear Marcelo Another option would be to do a chemical substitution of one element far from the probed atom, for which you want to estimate EFG, in such a way to compensate the charge. This will allow you to use hybrid. Indeed, EFG is a local probe and thus using a supercell with a

### Re: [Wien] error in calculation of eigen value

It seems you forget the option -c. More generally speaking to help users we need more details. Best Regards Xavier Le 08/03/2018 à 04:45, Lalit Mohan a écrit : My version is 7.1 During execution of band structure task at command x lapw1 -band i am getting following message Commandline: *x

### Re: [Wien] SO in 3d and 4f elements

Dear Pablo It really depends on the property you are considering: 1. In terms of chemical bond, the effect of SO on 3d and 4f elements will be negligeable. 2. In terms of spectroscopy it can be significant if you have access to d3/2 and d5/2 states, but also p1/2 and p3/2 ... and similar

### Re: [Wien] Importing .cif files to struct

Your cif file contains 3 settings explaining why cif2struct cannot work. Here is the first setting of the cif file. Cheers Xavier Le 06/03/2018 à 12:27, Sherif Yehia a écrit : Dear Users The attached .cif file data have been compiled from the crystallographic data sheet for "HoCo3

### Re: [Wien] LDA+U +SOC calculations

Dear Sylwia I will give you a chemist answer, which appears to work properly in many cases. If you have 3d elements, the crystal field (CF) is usually larger than SOC, thus I will do first orb, and then include SO. If you have 4f elements, the SOC is usually larger than the CF, thus I

### Re: [Wien] problems with convergence of SCF for AFM HoPtBi

I have exactly the same experience. It is really a matter of cooking to my point of view and strongly depends on the system and what is happening at the Fermi level. In my case I am using DFT+U+SOC for such systems. The hubbard term indeed allows to separate the 4f states. However, the SOC is

### Re: [Wien] problems with convergence of SCF for AFM HoPtBi

I have exactly the same experience. It is really a matter of cooking to my point of view and strongly depends on the system and what is happening at the Fermi level. In my case I am using DFT+U+SOC for such systems. The hubbard term indeed allows to separate the 4f states. However, the SOC is

### Re: [Wien] problems with convergence of SCF for AFM HoPtBi

e -- the mixer only works when the math is right! On Thu, Nov 1, 2018 at 9:34 AM Xavier Rocquefelte <mailto:xavier.rocquefe...@univ-rennes1.fr>> wrote: I have exactly the same experience. It is really a matter of cooking to my point of view and strongly depends on the sy

### Re: [Wien] The parameters to obtain an accurate small gap

Dear Xiangyan, 10 meV is more than very small! However, accuracy and parameters to adjust (or tune) will really depend on the material, the size of the unit cell, the nature of the bonding... If you want a more accurate answer, we need a more accurate question ;) Cheers Xavier Le

### Re: [Wien] Augmented Plane Wave

Dear Pablo, My understanding is that you have a mixed basis set, with plane wave outside the atomic spheres which are augmented by atomic functions inside the sphere. You have a good explanation in the David Singh book but also in the WIEN2k userguide I believe. Best Regards, Xavier Le

### Re: [Wien] Regarding Relaxation calculation

See the WIEN2k userguide at pages 177, 178 ... One can constrain individual positions incase.inMor define linear constrains for several po-sitions usingcase.constraint(thanks to B.Yanchitsky (Kiev, y...@imag.kiev.ua); for detailssee comments in the SRCtemplates/template.constraint

### Re: [Wien] Layer and orbital resolved MAE contribution

You can use a trick consisting to replace part of the magnetic atoms by non-magnetic atoms (having similar radii). For instance, Zinc for copper ... It works really nicely and a way to check the consistency is to do the sum of the individual contributions and see if you recover the total

### Re: [Wien] Error while treating Sm 4f states as core

Dear Anup, The method you want to use is an "old" one which is now not anymore used, except if you really have no other choice. It is preferred to use an Hubbard (or an on-site hybrid) correction which will allow to correct the DFT error concerning the treatment of the 4f states of Sm. I

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

I recommend you the following article: https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.108.047201 Bulk gold is diamagnetic and it exhibits a tiny Pauli and Orbital paramagnetic state. Pauli paramagnetism is due to the non-zero density at the Fermi level (metal) and the orbital