[Wien] optimization

clmextrapol_lapw has generated a new case.clmsum changing TOT to FOR in case.in2c changing TOT to FOR in case.in2_ls changing TOT to FOR in case.in2_st changing TOT to FOR in case.in2_sy what does this expresion means .plz ___ Wien mailing list Wien@zeus

[Wien] optimization !

hello! I work on compound which have a spinel crystal structure and I'm trying to optimize its lattice parameters. 1) I choose some % and I have done 'xoptimiz' 2) then in 'edit optmiz.job' , I have uncommented : *) xdstart-up #c *) xdstart-dn #c

[Wien] optimization

I am trying to optimize Fe2Ti system for more than a month. Still i am facing problem in it. Structure Details: Positions of atoms Fe (0,0,0) and (0.1705,0.341,1/4) Ti (1/3,2/3,0.5647) a=b=4.794 A c=7.83

[Wien] optimization

Certainly the message: mini.error (stop in mini forces small) is NOT an error, but leads to a stop because the optimization has finished properly. The lapw1.error (Cholesky INFO = 2198 'SECLR4' - POTRF (scalarpack/lapack) failed) is a "real" error. Often it comes because your structure is wrong (

[Wien] optimization

Dear Blaha, Thanks for your reply. I want to find the enthalpy of formation of Fe2Ti. I know that RKMAX=10 is high for Fe2Ti. I thought that higher RKMAX will increase the accuracy and computation time. I have chosen convergence criteria for RKAMX is <5mev/atom (~0.0003Ry/atom).Fo

[Wien] optimization

Yes, but you would NEVER do the whole optimization with this large parameter, only at the very end you switch to it. Santhy Jaiker schrieb: > Dear Blaha, > Thanks for your reply. > I want to find the enthalpy of formation of Fe2Ti. I know that RKMAX=10 > is high for Fe2Ti. I thought that highe

[Wien] optimization

Dear Blaha, Thank you. Then i can find the minimum energy structure with low RKMAX. After that using minimum energy structure lattice parameter with actual RKMAX, i have to run SCF and mini. am i correct? Peter Blaha wrote: Yes, but you would NEVER do the whole optimization with this la

[Wien] optimization reliability

Dear Wien2k users/team When optimizing some structure I sometimes find an observable differences between my computations and the published results in literature As I know DFT calculations are carried out for the ground state which should be different from experimental  conditions. Ther

Re: [Wien] optimization

These are just normal informations and their meaning should be straightforward: clmextrapol_lapw has generated a new case.clmsum clmextrapol extrapolates the density for a new volume changing TOT to FOR in case.in2c changing TOT to FOR in case.in2_ls changing TOT to FOR in case.in2_st chan

[Wien] optimization crashes

Dear Wien2k users, I am running a PrMnO3 -sp 2Doptimization with 5 vol (-10 to 10) and 5 c/a (-6 to 6) geometries. Optimisation was ran well till two scf steps (-10, vs -6.0, -3.0, 0.0) then optiimization gives overlapping sphere error in 2D_V-10.0_COA__3.0 step at the first scf cycle; 'NN' - ov

Re: [Wien] optimization !

Did you comment "run_lapw" line in step 2? On 4/24/2013 7:53 AM, ben amara imen wrote: hello! I work on compound which have a spinel crystal structure and I'm trying to optimize its lattice parameters. 1) I choose some % and I have done 'xoptimiz' 2) then in 'edit optmiz.job' , I have uncom

[Wien] Optimization problem

using WIEN2K 10 and Fortran11 with fedora 10 linux when the optimization is finished I tried to plot then no lot appear I tried to download *.ps file this message appears Error - File not found or temporary file does not exist any more -- next part -- An HTML

[Wien] optimization(error)

Dear wien2k user's I am getting some error message during optimization of lattice parameter. My case spin polarised. I have edit optimize.job file as #cp $i.clmsum CrAs.clmsum #x dstart x dstart -c #run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm runsp_lapw -ec 0.000

[Wien] optimization(error)

As you run only dstart (and not x dstart -c -up/dn), you seem to have a nonspinpolarized run. But you use runsp. Stefaan Udai Pratap Verma wrote: > Dear wien2k user's I am getting some error message during optimization > of lattice parameter. > > My case spin polarised. > > I have edit optimize

[Wien] optimization(error)

Dear sir, when I run ./optimize.job for spin polarized case with option in it CrAspin_vol_-15.0 \ CrAspin_vol_-10.0 \ CrAspin_vol__-5.0 \

[Wien] optimization vs experiment

Dear Wien2k users/team When optimizing some structure I sometimes find an observable differences between my computations and the published results in literature As I know DFT calculations are carried out for the ground state which should be different from experimental  conditions. Ther

[Wien] optimization - 2D materials

Hi I m working on 2D material ( a=b and the vacuum is along z direction ) Can you help me how I can optimize the structure?. I think that is not the same steps already used for the bulk .thanks. best regards ___ Wien mailing list Wien@zeus.theochem.

Re: [Wien] optimization crashes

I suspect that you are re-initializing and accepting the setrmt values -- there is nothing else that resets them. You should probably change them yourself or use a smaller reduction, e.g. setrmt case -r 5 ; cp *set* case.struct_new ; x clminter ; cp *.clmsum_new case.clmsum ; cp *.struct_new case.

Re: [Wien] optimization crashes

Dear Prof. L. Marks Thank you for you quick response. See my updated query: I suspect that you are re-initializing and accepting the setrmt values > -- there is nothing else that resets them. You should probably change > them yourself or use a smaller reduction, e.g. > > setrmt case -r 5 ; cp *se

[Wien] optimization atomic positions

  Hello everybody, I want to ask about the optimization of atomic positions, How to do it Thank you so much Best regards M. Hadjab ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

[Wien] optimization internal positions

Hello, In order to optimize the internal position u, I have do these steps just after the Initialization : 1) I have chosen 6 for change structures and 20 for iterations 2) job file : min_lapw 3) prepare commande 4) start it Then, during the iterations I have this warning : overlapping spheres.

[Wien] optimization procedure - questions

Dear Prof. Blaha, Dear users of WIEN2k, I have several questions on how best to perform optimization procedure for the following problem: I have a system with 96 atoms (it is relatively big in order to accommodate 1% of Mn in GaAs), which I refer to as System 1. The other system is the same but

[Wien] optimization procedure - questions

Dear Prof. Blaha and Prof. Marks, Thank you very much for your suggestions, I will try them and will let you know of the progress. Sincerely yours, Yevgen. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman

[Wien] optimization notes- Marks2004

I am running wien version 10.1 on a Intel machine (quad-?core) with operating system ubunto 10.04 LTS (the Lucid lynx). The purpose of my calculations is relaxation of the structure (mini positions).? Since it didn't converge, I used Prof. Marks "optimization notes": I used lower k-points (30 in

[Wien] optimization notes- Marks2004

Do "ls .min* " -- the file is .min_hess not case.min_hess Files with a "." in front of them often are hidden, i.e. they do not show up with a normal ls command. 2011/9/17 Viktor Zano : > I am running wien version 10.1 on a Intel machine (quad-?core) with > operating system ubunto 10.04 LTS (the L

[Wien] optimization notes- Marks2004

Sorry, Prof. Marks Can't understand the answer. - Original Message - From: Laurence Marks Date: Saturday, September 17, 2011 17:15 Subject: Re: [Wien] optimization notes- Marks2004 To: A Mailing list for WIEN2k users > Do "ls .min* " -- the file is .min_hess

[Wien] optimization notes- Marks2004

ptember 17, 2011 17:15 Subject: Re: [Wien] optimization notes- Marks2004 To: A Mailing list for WIEN2k users > Do "ls .min* " -- the file is .min_hess not case.min_hess > > Files with a "." in front of them often are hidden, i.e. they do not > show up with a normal

[Wien] optimization notes- Marks2004

; What is the meaning of "*" after "min"? > Is this a way to show the hidden file or execute? > Which files to keep and which to delete? > > - Original Message - > From: Laurence Marks > Date: Saturday, September 17, 2011 17:15 > Subject: Re: [Wien]

[Wien] optimization notes- Marks2004

Dear Gavin Thanks for your help!!! - Original Message - From: Gavin Abo Date: Sunday, September 18, 2011 18:54 Subject: Re: [Wien] optimization notes- Marks2004 To: A Mailing list for WIEN2k users > Hi Viktor, > > Yes, enter "ls .min*" in the command line in

[Wien] optimization of pseudocubic structure

Dear All, Could you please tell me how to optimize pseudocubic structure in wien2k?I looked over mailing list and the UG but I could not find any information. regards Chin S. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwi

Re: [Wien] optimization vs experiment

Perhaps some else in the list has a more direct answer or knows of better literature containing information for answering your question. However, you might have a look at the reading material below that might contain some information on experiment and calculation that possibly can help you to

Re: [Wien] optimization - 2D materials

Obviously you cannot optimize "c", this is not meaningful. You will need to vary a=b carefully by hand (not automated), use something like excel or sheets to plot the energy and also varying the internal parameters (MSR1a or perhaps PORT). Be careful in your choice of symmetry as some 2D materials

[Wien] Optimization of monoclinic structure

Dear all, Thank you for your suggestions . Now I have a bit confusion like while optimizing monoclinic structure does A, B,C,and GAMMA changes at the same time or we need to do them separately? Also while running optimization, after first cycle it shows ERROR and stops running. LIKE THIS.. 46.9u 0

Re: [Wien] optimization atomic positions

I want to ask about the optimization of atomic positions, How to do it See the usersguide, Sec. 5.3.2. Stefaan ___ 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] optimization internal positions

In general, follow the extensive description in the user guide. You have a warning of overlapping spheres - why did you INCREASE the RMT's??? Check your structure, look into output nn if the distances are ok and reduce the RMT's by proabably a few per cent. Good look --- Dr. Martin Pieper Ka

Re: [Wien] optimization procedure - questions

A complex question, without a completely simple answer. First, both optimization methods are sensitive to the parameters being used, for instance the number of k-points, TEMPS versus TETRA, how "good" the RMTs are as well as which version you are using. While you do not need these to be perfect, t

Re: [Wien] optimization procedure - questions

Some additional comments from my side: It is probably useless to run this first without spin-polarization. GGA+U for Mn is probably a "must". As mentioned by L.Marks, TEMPS with 2-4 mRy will always help. Then start out system 1 (since it is the easier one) and checkout how it behaves. runsp -

[Wien] Optimization of Monoclinic Case

Dear Wien2k users, In the command line I write x optimize Then I put option 7 (for 4-D case monoclinic) It asks No of structure changes I put 15 Then it asks Please enter a percentage change in a I put 2 It generates 15 structures I have two queries here 1. The value

[Wien] Optimization of hexagonal lattice

Dear all I try to get the optimized lattice parameters a and c of hexagonal structure with space group 161 R3c using both of the volume and c/a optimizations. My obtained results are not comparable (too great) to the experimental and theoretical data.? Can you show me the procedure of optimizat

[Wien] Optimization of hexagonal lattice

With PBE they normally are too large by a few percent. If it really matters WC amd PBEsol are often better for lattice parameters, although they are also slightly more covalent. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern Univer

Re: [Wien] optimization of pseudocubic structure

87 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von chin Sabsu [chinsa...@yahoo.in] Gesendet: Donnerstag, 29. März 2018 08:43 An: A. Mailing List for WIEN2k Users Betreff: [Wien] optimization of pseudocubic structure Dear All, Could you please t

Re: [Wien] optimization of pseudocubic structure

8:43 An: A. Mailing List for WIEN2k Users Betreff: [Wien] optimization of pseudocubic structure Dear All, Could you please tell me how to optimize pseudocubic structure in wien2k? I looked over mailing list and the UG but I could not find any information. regar

[Wien] Optimization prior to applying HSE06

Dear Wien2k users, As we know that atomic coordinates can not be optimized using HSE06, *should we optimize cell shape & coordinates with GGA, prior to applying HSE06 and then use HSE06 for further optimization of lattice parameters?* Any response will be eagerly awaited.

[Wien] optimization of an orthorhombic cell

Dear Prof. Marks, I read your optimization notes for orthorhombic cell and tried to optimize an orthorhombic cell but I could not obtain an optimization plot. So I am following the standard procedure as below taken from your suggestion in the mailing list https://www.mail-archive.com/ wien@zeus.

Re: [Wien] Optimization of monoclinic structure

I don't remember.  Probably all parameters are fixed except for one of them, then this is repeated separately for each parameter: A, B, C fixed with changing GAMMA value, then A, B, GAMMA fixed with changing C value, then ... B, C, GAMMA fixed with changing A value "x optimize" or OrthoOpt prob

Re: [Wien] Optimization of monoclinic structure

the lattice. Tomas Předmět: Re: [Wien] Optimization of monoclinic structure I don't remember. Probably all parameters are fixed except for one of them, then this is repeated separately for each parameter: A, B, C fixed with changing GAMMA value, then A, B, GAMMA fixed with changing C

[Wien] Optimization convergence for phonon calculations.

Dear Wien2k community, I would like to calculate phonon dispersion in a wurtzite system. What convergence values (-ec , -cc and -fc) do you suggest to perform the structure optimization before the forces calculation in the distorted cells ? And for these forces calculation ? Just a curiosit

[Wien] Optimization of an spinel structure

Dear WIEN community, I am trying to optimize a spinel structure. The normal spinel AB2X4 is FCC with SG 227 A: 1/8,1/8,1/8 B: 1/2,1/2,1/2 X: x,x,x x~1/4 so it has 2 free parameters; 'volume' and 'x,x,x' but in my cases B is magnetic and it has antiferromagnetic coupling, B also forms the 3D Kagom

Re: [Wien] Optimization of atomic positions

Your mail was too big for the mailing list. Your mail did NOT contain the necessary information which can be found in case.scf2up (namely, for which atom and angular momentum the problem occurs), but most likely it comes from too large spheres for La and Sr. Reduce RMTs for La and Sr to 2.2

Re: [Wien] Optimization of atomic positions

Dear Prof. Blaha,Thank you very much for your help. I have run the scf without spin polarized, so I don't have case.scf2up. I have run the scf again by  reducing the radii of La to 2.2 and Sr to 2.2 too, but unfortunately ,after 21 cycles lapw2 is crashed again ,instead of five cycles last time.

Re: [Wien] Optimization of atomic positions

Ok. Now you can see from :DIS that this calculation is diverging. a) Are you doing a structure optimization (run -min) from the very beginning (after init_lapw) ?? You must first (pre-) converge an scf-cycle with fixed positions. b) I'd be very much surprised if this divergence happens alrea

Re: [Wien] Optimization of atomic positions

Dear Prof. Blaha,I have done the calculations for the two bulk structures successfully  without any problem.This is the first time I am doing the calculations for the large supercell.What I have done is doing the initialization first and do what is mentioned in the wien2k interface : This will s

Re: [Wien] Optimization of atomic positions

Start over in a new directory with your struct file. Initialize the calculation. run scf cycle (without optimize positions) and -fc 1 save_lapw starting_structure run scf cycle WITH optimization of positions Am 17.03.2015 um 19:47 schrieb Mohammed Abujafar: Dear Prof. Blaha, I have done t

Re: [Wien] Optimization of atomic positions

Dear Prof. Blaha,Thank you very much for your great help.Now everything is working fine for the small model.I have followed your procedure step by step and it works.I am now running the large model.With best regardsMohammed ___ Wien mailing list Wien@ze

[Wien] Optimization of orthorhombic and monoclinic structure.

Dear Wien2k team/users, Which method is best for optimizing orthorhombic structure: i) option (6) "Vary A,B,C (3-D case)" or ii) optimization by volume > then> b/a > then > c/a . and for monoclinic also, is this method applicable or not? If not then which one is most appropriate? With regards,

Re: [Wien] Optimization prior to applying HSE06

To what extent does the existing literature indicate that, for your compound, positions change with full hybrids? To what extent is it relevant for you to use a full hybrid? Of course in some cases they are bad! To what extent do properties you might want to know (such as band gaps) depend upon m

Re: [Wien] Optimization prior to applying HSE06

Dear Prof. Marks, I am replying to all of your comments as below; On Tue, 19 Oct 2021 at 12:50, Laurence Marks wrote: > To what extent does the existing literature indicate that, for your > compound, positions change with full hybrids? > I have used HSE06 for a structure

Re: [Wien] Optimization prior to applying HSE06

Unlined: On Tue, Oct 19, 2021, 5:02 AM shamik chakrabarti wrote: > Dear Prof. Marks, > > I am replying to all of your comments as below; > > > On Tue, 19 Oct 2021 at 12:50, Laurence Marks > wrote: > >> To what extent does the existing literature indicate that, for your >> co

[Wien] optimization for 225 (cubic) space group

Dear All, I finished an optimisation for 225 space group with -15% to 25% volume change. If I plot the optimization cure for different vol parameters, I see the shape of ENE vs. Vol curve changes and the optimised lattice parametes also changes (at third digit). If I plot the curve for -15 to 25%

[Wien] Optimization of fraction of exact exchange

Dear Wien2k users: In a recently published work using Hybrid Funtional I read that the authors have optimized the fraction of exact exchange but I did not understand how to choose its optimal value My question is how to optimize the fraction of exact exchange (alpha) *.* _

Re: [Wien] optimization of an orthorhombic cell

I did not write notes on cell optimizations, just MSR1a. Swamped. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Pa

Re: [Wien] optimization of an orthorhombic cell

I read it from: http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Optimization-Notes.pdf anyway, I need guidance how to find the optimized a, b, c from the process mentioned in the previous email. Bhamu On Fri, Oct 13, 2017 at 3:38 AM, Laurence Marks wrote: > I did not write notes on cell

Re: [Wien] optimization of an orthorhombic cell

13 years old! Peter, perhaps that pdf should be removed, or at least updated. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northw

Re: [Wien] optimization of an orthorhombic cell

Dear List, Could you please help me to get optimize lattice parameters from the procedure that I followed as mentioned below: The procedure is a four-step task what I am following: The original lattice parameters were: a, b, c=16.763005, 24.803600, 16.320431 >> vol 6785.64777697697 bohr^3.

Re: [Wien] optimization of an orthorhombic cell

uftrag von Dr. K. C. Bhamu [kcbham...@gmail.com] Gesendet: Freitag, 13. Oktober 2017 00:42 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] optimization of an orthorhombic cell Dear List, Could you please help me to get optimize lattice parameters from the procedure that I followed as

Re: [Wien] optimization of an orthorhombic cell

___ > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. > C. Bhamu [kcbham...@gmail.com] > Gesendet: Freitag, 13. Oktober 2017 00:42 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] optimization of an orthorhombic cell > > Dear Lis

Re: [Wien] optimization of an orthorhombic cell

14:04 Aan: A Mailing list for WIEN2k users Onderwerp: Re: [Wien] optimization of an orthorhombic cell Thank you very much for a hint. I thought the value obtained from "VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)" are well optimised then why I do need to optimise al

Re: [Wien] optimization of an orthorhombic cell

t "min_lapw -j "run -fc" and then should have gone for next steps. Bhamu *Van:* Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] *Namens *Dr. > K. C. Bhamu > *Verzonden:* vrijdag 13 oktober 2017 14:04 > *Aan:* A Mailing list for WIEN2k users

Re: [Wien] optimization of an orthorhombic cell

ns *Dr. > K. C. Bhamu > *Verzonden:* vrijdag 13 oktober 2017 14:04 > *Aan:* A Mailing list for WIEN2k users > *Onderwerp:* Re: [Wien] optimization of an orthorhombic cell > > > > Thank you very much for a hint. > > I thought the value obtained from "VARY C/A RATIO wi

Re: [Wien] optimization of an orthorhombic cell

). Stefaan Předmět: Re: [Wien] optimization of an orthorhombic cell Dear List, Could you please help me to get optimize lattice parameters from the procedure that I followed as mentioned below: The procedure is a four-step task what I am following: The original lattice parameters were: a, b, c

Re: [Wien] optimization of an orthorhombic cell

ugh the energy landscape. By finding the energy minimum > along one slice, fix it, then go on with the next slice, etc. … you can > gradually approach the absolute energy minimum. It might take several > iterations through this scheme if your starting cell is far away from the > minimum.

Re: [Wien] optimization of an orthorhombic cell

Dear Bhamu, It seems to me from the error messages that you might not place the scripts volumeOrtho and cellShapeOrtho into the case directory. I see nowhere the name of your case in the messages. Or is the name of your directory OrthoOpt? Than you should have inside the files OrthoOpt.struct

Re: [Wien] optimization of an orthorhombic cell

Dear Prof. Tomas, Yes, it might be a problem of misplaced of all three scripts. Not its running for scf and each scf cycle is running triply. A new issue what I observed is (before scf starts): *mv: mv: cannot stat 'A*.scf'cannot stat 'A*.scf': No such file or directoryBefore running cellSha

Re: [Wien] Optimization convergence for phonon calculations.

Yes, of course for phonon calculations you have first to optimize the structure. And for that, TOLF should be reduced, because for phonons you should start with a structure which has "zero" (typically 0.1 to 0.01) forces. tolf tells the code when to stop moving atoms. -fc xx tells the code to

Re: [Wien] Optimization convergence for phonon calculations.

I would like to join this discussion and have two queries! I finished some scf with - fc 0.1.  Previously I was not aware of TOLF but now I see the importance of TOLF factor.  Now I see that TOLF is defined in case.inM. In UG, it is mentioned that "TOLF: force tolerance, geometry optimization w

Re: [Wien] Optimization convergence for phonon calculations.

Dear Prof. Blaha, Thank you very much! Luis Em 26/01/2018 13:25, "Peter Blaha" escreveu: > Yes, of course for phonon calculations you have first to optimize the > structure. And for that, TOLF should be reduced, because for phonons you > should start with a structure which has "ze

Re: [Wien] Optimization convergence for phonon calculations.

17:11 Aan: wien@zeus.theochem.tuwien.ac.at Onderwerp: Re: [Wien] Optimization convergence for phonon calculations. I would like to join this discussion and have two queries! I finished some scf with - fc 0.1. Previously I was not aware of TOLF but now I see the importance of TOLF factor. Now I

Re: [Wien] Optimization convergence for phonon calculations.

Onderwerp: Re: [Wien] Optimization convergence for phonon calculations.   I would like to join this discussion and have two queries! I finished some scf with - fc 0.1.  Previously I was not aware of TOLF but now I see the importance of TOLF factor.  Now I see that TOLF is defined in

Re: [Wien] Optimization of an spinel structure

Basicallyno! If you have constructed the AFM correctly the structure will have the symmetry of the Coulomb field, not the magnetism. You met have made a mistake. -- Professor Laurence Marks Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu "Re

Re: [Wien] Optimization of an spinel structure

*must have* -- Professor Laurence Marks Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Mon, Nov 1, 2021, 11:06 PM Laurence

Re: [Wien] Optimization of an spinel structure

[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Dienstag, 2. November 2021 04:49 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] Optimization of an spinel structure Dear WIEN community, I am trying to optimize a spinel structure. The normal spinel AB2X4 i

Re: [Wien] Optimization of an spinel structure

n delamora [delam...@unam.mx] Gesendet: Dienstag, 2. November 2021 04:49 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] Optimization of an spinel structure Dear WIEN community, I am trying to optimize a spinel structure. The normal spinel AB2X4 is FCC with SG 227 A: 1/8,1/8,1/8 B: 1/2,1/2,1/2 X: x,

Re: [Wien] Optimization of an spinel structure

antiferro ordering is just a simplification, but the system should be cubic with the SG 227. Saludos Pablo De: Wien en nombre de Fecher, Gerhard Enviado: martes, 2 de noviembre de 2021 05:07 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Optimization of

Re: [Wien] Optimization of an spinel structure

ould be cubic with the SG 227. Saludos Pablo *De:* Wien en nombre de Fecher, Gerhard *Enviado:* martes, 2 de noviembre de 2021 05:07 a. m. *Para:* A Mailing list for WIEN2k users *Asunto:* Re: [Wien] Optimization of an spin

Re: [Wien] Optimization of an spinel structure

__ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Mittwoch, 3. November 2021 04:40 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Optimization of an spinel structure Trying to answer your comme

[Wien] Optimization of volumen + TB-MBJ potential.

I have a difficulty to perform the optimization of volumen in the silicon (also on Ge) using the TB-MBJ potential. I run Optimize.job, but in one of the cycles get stuck in lapw0! Can you help with this, any ideas? PDTA: There appears no error, just stagnate in one cycle Jos? A. Camargo Mart?

[Wien] Optimization of volumen + TB-MBJ potential.

The problem comes probably from the subroutine brj.f (the Newton algorithm can not find the solution to the equation). Does the problem appear for all volumes? Maybe you could send a zip file which contains all input files such that we can test it ourself. But, beside this I do not recommend to do

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

Suggested reading: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08820.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20406.html On 9/16/2020 12:18 AM, Ramsewak Kashyap wrote: Dear Wien2k team/users, Which method is best for optimizing orthorhombic struct

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

Dear sir, Thank you for providing the previous mail links having nice explanations. I have found that the Fortran script "findMINcboa" for calculation of c/a ratio has typographical error where volume is typed as ai*ai*ci instead of ai*bi*ci. I have another query: For Monoclinic structure I am fac

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

18.09.2020 13:07, Ramsewak Kashyap wrote: ---Initial structure   9.672941  9.768561 10.009879 90.00 99.18 90.00 ATOM  -1: X=0.2764 Y=0.4598 Z=0.7074 ---After accepting "Use struct-file generated by sgroup?"  10.009879

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

Dear sir, Thank you for drawing this origin shift to my attention. Regarding the First query, I have compared both two method viz. Vol > b/a > c/a and 3-D variation. I have found the following results : A) Taking 27 structure variation with 1% change (3D variation option)- TiNi_without_vol opt

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

21.09.2020 11:18, Ramsewak Kashyap wrote: I have compared both two method viz. Vol > b/a > c/a and 3-D variation. I have found the following results : A) Taking 27 structure variation with 1% change (3D variation option)-      TiNi_without_vol optimization : a=7.804420bohr ;4.129921208Ang b=5.3

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

Dear sir, Thank you very much for these nice suggestions. I will go through the different .scf files and check the variation in EFG with their Parameters. With regards, Ramsewak Applied Nuclear Physics Division Saha Institute of Nuclear Physics

Re: [Wien] optimization for 225 (cubic) space group

Dr. K. C. Bhamu (UGC-Dr. D. S. Kothari Postdoc Fellow) Department of Physics Goa University, Goa-403 206 India Mob. No. +91-9975238952 On Fri, May 5, 2017 at 12:04 AM, fatima DFT wrote: > Dear All, > I finished an optimisation for 225 space group

Re: [Wien] optimization for 225 (cubic) space group

Hii, I do not see file. Please attached them. Bhamu > On Fri, May 5, 2017 at 12:04 AM, fatima DFT wrote: > >> Dear All, >> I finished an optimisation for 225 space group with -15% to 25% volume >> change. >> >> If I plot the optimization cure for different vol parameters, I see the >> shape

Re: [Wien] optimization for 225 (cubic) space group

wrote: Date: Thu, 4 May 2017 20:34:34 From: fatima DFT Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: [Wien] optimization for 225 (cubic) space group Dear All,I finished an optimisation for 225 space group with -15% to 25% volume change. If I plot the

Re: [Wien] optimization for 225 (cubic) space group

>> Reply-To: A Mailing list for WIEN2k users > at> >> To: A Mailing list for WIEN2k users >> Subject: [Wien] optimization for 225 (cubic) space group >> >> Dear All,I finished an optimisation for 225 space group with -15% to 25% >> volume change. >>

Re: [Wien] Optimization of fraction of exact exchange

My approach. You chose some valid set of experimental knowns, e.g. atomization energies of clusters, heats of formation, reactions using relevant atoms. You then vary the fraction to find the best fit. The value will only be "best" to about 0.05. An alternative that in a few cases worked surprisin

[Wien] optimization problem in a S-O case

Dear wien usersI have problem with the optimisation of the volume with the spin orbit coupling, if we looking at the file for the UG #!/bin/csh -f foreach i ( \tic_vol_-10.0 \tic_vol__-5.0 \ tic_vol___0.0 \tic_vol___5.0 \tic_vol__10.0 \ ) cp $

[Wien] optimization problem in a S-O case

> we do not have an command with kind ? run_lapw -so 0.0001? > donc ma question est peut on faire une optimisation en introduisant le S-O Sure: it is allowed to type yourself in the optimize.job file. Put there the command you need. Stefaan Disclaimer: http://www.kuleuven.be/cwis/email_discla

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