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

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

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

Sorry, it depends on the setting for space group 227 whether X=1/4 results in a 8- or 32-fold degenerate position, I did not check which one Wien2k uses (unfortunately one can not use crystallographic Wykoff positions directly). if you have already the 32-fold degenerate site (I guess wien2k re

Re: [Wien] Optimization of an spinel structure

In this particular case, if your x parameter is other then 1/4 then you are not longer in space group 227 already in the non magnetic case, your Wyckoff positions in SG 227 are 16-fold for A and 8 -fold for both B and X degenerate now if you put x = 1/4 + delta, then the site for the X atoms woul

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

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 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

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

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 - 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

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 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 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.

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 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.

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 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 of pseudocubic structure

Thank you Sir, I will try it!! regards Chin S. On Thursday, 29 March, 2018, 1:05:32 PM IST, Fecher, Gerhard wrote: If it is not cubic but orthorhombic (or hexagonal, or tetragonal) then you have to optimize as orthorhombic (etc.) or for whatever structure you mean with pseudocub

Re: [Wien] optimization of pseudocubic structure

If it is not cubic but orthorhombic (or hexagonal, or tetragonal) then you have to optimize as orthorhombic (etc.) or for whatever structure you mean with pseudocubic Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you,

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 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.

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.

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.

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 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 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

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

). 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 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

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 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

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

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

___ > 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

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

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

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

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

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 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

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

Thank you Dr. Tran Yes, I took only 6x6x6 k-mesh for optimization. I will test it further for 8x8x8, 10x10x10 On Fri, May 5, 2017 at 1:00 AM, wrote: > Hi, > If the SCF calculations were done with a value for a parameter (e.g., > RKmax, number of k-points or energy convergence criteria) that w

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

Hi, If the SCF calculations were done with a value for a parameter (e.g., RKmax, number of k-points or energy convergence criteria) that was not good enough, then this may introduce some noise such that the Murnaghan EOS can not fit perfectly the data and, therefore, leads to an optimised lattice

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

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 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

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

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

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

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,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

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,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

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 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 -

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 using option 6 (VARY A B C 3D ORTHORHOMBIC)

In the option 6 you can put one of the mentioned numbers 27, 64,125 in which the parameters are varied by 3x3x3 (=27 different cases) 'a' is varied by -3 0 3, the same for 'b and 'c', then you have to fit a curve to these results. De: wien-boun...@zeus.theochem.

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 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 !

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