[Wien] Optic

Dear WIEN2k community; I am trying to learn about the optical properties that can be calculated, I have the papers of Claudia Ambrosch-Draxl (usersguide), but they are quite complicated. Is there a text where one can learn about this subject without too many equations? Cheers Pablo ___

Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

to make a heterostructure of TiO2/ZnO, just two layers for now. Your response is highly appreciated. Kind regards Lawal On Sunday, April 28, 2019, 7:01:09 AM GMT+8, delamora wrote: Dear Developers and Users, I need your help to generate unit cell of a semiconductor structure of two layers

Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

Dear Developers and Users, I need your help to generate unit cell of a semiconductor structure of two layers of different materials. Any hint is highly appreciated. Your question is not clear... There are many possibilities Do you want to put two layers? What

Re: [Wien] Interstitial magnetic moment

Free electrons do not contribute to the magnetic moment, this magnetic moment is due to localized electrons around atoms, but go out of the MT sphere. De: Wien en nombre de Wien2k User Enviado: viernes, 19 de abril de 2019 07:01 a. m. Para: A Mailing list for W

Re: [Wien] How to find the valency of an element from case.scf file?

, Jianxin From: Wien on behalf of delamora Reply-To: A Mailing list for WIEN2k users Date: Sunday, March 24, 2019 at 12:00 PM To: "wien@zeus.theochem.tuwien.ac.at" Subject: Re: [Wien] How to find the valency of an element from case.scf file? Anup, If you have done a no

Re: [Wien] How to find the valency of an element from case.scf file?

Anup, If you have done a non-magnetic calculation then there is no point to include U and J (*inorb) Now, a question; why do you say that Yb exists in a mixed valent state? I calculated this compound and I got a large Yb:4f state at Ef, and a tiny Yb:5d, the B contribution is also very small So

Re: [Wien] Augmented Plane Wave

aves (in amplitude or intensity). Best regards, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 2019-03-22 02:49, schrieb delamora: Dear Wien users, I have a question about the name of "Augmen

[Wien] Augmented Plane Wave

Dear Wien users, I have a question about the name of "Augmented Plane Wave" I had the idea that when the wave enters the Muffin Tin sphere the amplitude of the wave increased. Trying to see this I found that when a wave crosses a step function, https://quantummechanics.ucsd.edu/ph130a/130_notes/no

[Wien] GW method

Dear Wien2k users; I see that in the last workshops the GW method has been discussed http://susi.theochem.tuwien.ac.at/events/ws2017/notes/Laskowski_BSE-GW.pdf and in the next workshop will also be discussed

[Wien] Metal or semimetal

al Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Freitag, 25. Januar 2019 01:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Metal or semimetal If Ef is nea

Re: [Wien] Metal or semimetal

If Ef is near the edge of a band, close to the bandgap then it would be a bad conductor, since the bands would be quite flat (and the velocity of the electrons is proportional to the slope of the band) and the DOS would be low, so I would call it a semimetal D

Re: [Wien] Qestion about DOS results

Sorry, I thought that you had only two U atoms and the system I found had 16 formula units. In this case, U3O8 with 1 formula unit in the cell, then you have a magnetic compound and you should get a different DOS for UP and for DN Now, if you put the system in antiferromagnetic order then you w

Re: [Wien] Qestion about DOS results

disagree: set the O to non magnetic. It will save a lot of time. Also, I suggest some care with +U for f's. At least for the 4f +U over-localizes them. On Tue, Dec 11, 2018, 12:25 delamora mailto:delam...@unam.mx> wrote: U2O5 seems to be a difficult system; What I see is a Pnma sys

Re: [Wien] Qestion about DOS results

U2O5 seems to be a difficult system; What I see is a Pnma system with 16 formula units, also, U is a 5f so it is not so localized as 4f and the magnetic moment (mm) is not so strong. Another point is; Do the U mm have a parallel or antiparallel interaction? I found an article that calculated the

[Wien] GMIN in case.outputd

Dear WIEN2k community; I find a little error in case.outputd At the end it gives the number of fourier coefficients, but the GMIN value seems to be wrong, as you can see below '84 FOURIER COEFFICIENTS' case.outputd; .. rmt(min)*kmax =7.0 7

Re: [Wien] error in mBJ

Are you relaxing the structure with mBJ? --- STOP in MINI, FORCES small in mini.error file --- For relaxing a structure you cannot use mBJ, you have to relax it before! Hello dear users I have a problem about mBJ running of monolayer quantu

Re: [Wien] Bandgap for NaCl and Ta2O5

maybe need increased in case.int or does case.output* file(s) give any hints (like 'EMAX reduced' messages): https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07375.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06538.html On 9/4/2018 8:32 PM, delamora

[Wien] Bandgap for NaCl and Ta2O5

Dear WIEN2k community I calculated NaCl and tried to do DOS, and the plot had a maximum in the Energy axis of 7eV, so I incremented the values of emax and nband; K-VECTORS FROM UNIT:4 -9.0 20.535 emin / de (emax=Ef+de) / nband but I did not get a larger value fir the energy axis

Re: [Wien] creating a slab

CYZ lattices may not be implemented, but I think that CXY are, so what you can do is shift Y => X Z => Y in the struct file and you will be able to use "supercell" De: Wien en nombre de prasad jayasena Enviado: jueves, 2 de agosto de 2018 11:51 a. m. Para:

Re: [Wien] Wien2k_18

same system? If so, did you completely remove WIEN2k 17.1 or did you edit .bashrc (i.e., change the WIENROOT variable to point to version 18.1 instead then use a new terminal or reboot your system to properly reload the new .bashrc settings)? On 7/9/2018 6:58 PM, delamora wrote: I downloaded the

[Wien] Wien2k_18

I downloaded the WIEN2k 18.1 and when I run siteconfig I get Wien Version: WIEN2k_17.1 (Release 30/6/2017) Is this the new version with an old number? Saludos Pablo ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwie

Re: [Wien] ferrimagnetic

I would think that it is antiferro. For ferri one has different atoms for 'up' and 'dn', such as Sr2FeMoO6 with Fe 'up' and Mo 'dn' or Fe3O4 where O 'up' has a different crystal position from O 'dn'. 0.05 is small and with higher quality you would get a smaller value Pablo

Re: [Wien] WIEN2k 17.1 Intel 18

le.msg in the corresponding SRC_* directory for the compilation log and more info on any compilation problem. On 4/16/2018 5:17 PM, delamora wrote: I am trying to install WIEN2k 17.1 and it requires recent intel compiler, I have the intel 2018.0.128 In the usersguide it says (page 221); ---

[Wien] WIEN2k 17.1 Intel 18

I am trying to install WIEN2k 17.1 and it requires recent intel compiler, I have the intel 2018.0.128 In the usersguide it says (page 221); -- Add some thing like: source /opt/intel/11.0/074/bin/ifortvars.csh intel64 source /opt/intel/11.0/074/m

[Wien] SO in 3d and 4f elements

Dear WIEN2k community, I know that spin-orbit coupling in 4d and 5d is important, but how important is SOC for 3d and 4f elements? Yours Pablo de la Mora ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/li

Re: [Wien] Optimize a Au cluster

-so, hence you cannot minimize. Cannot, period. Results will be GIGO. On Feb 6, 2018 18:20, "delamora" mailto:delam...@unam.mx>> wrote: Dear WIEN2k community, I have a 5Au + TiO and I want to optimize it and I am having problems I am working with the WIEN2k-16.1 The &#x

[Wien] Optimize a Au cluster

Dear WIEN2k community, I have a 5Au + TiO and I want to optimize it and I am having problems I am working with the WIEN2k-16.1 The 'shortened' struct file is P7 RELA 13.166408 16.346837 17.838706 90.00 90.00111.673987 ATOM -1: X=0.45759817 Y=0.97

Re: [Wien] Intel compilers and MPI versions

Estimado Luis, You need a recent compiler for the WIEN2k 17.1 As researcher you can get a free licence NaCl U2 Pablo De: Wien en nombre de Luis Ogando Enviado: miércoles, 22 de noviembre de 2017 05:02:54 a. m. Para: A Mailing list for WIEN2k users Asunto: [Wien

Re: [Wien] HDLO and LVNS

: [Wien] HDLO and LVNS I believe HD stands for high derivative. See where it says high derivative LO (HDLO) in the Computer Physics Communications Vol. 220 p. 230 (2017) article: https://doi.org/10.1016/j.cpc.2017.07.008 On 11/12/2017 8:22 AM, delamora wrote: Dear Peter Blaha, In the 17.1 version

Re: [Wien] Generating struct from space group and coordinates

I find different data, I do not know if they are equivalent: Title Crystallographic, magnetic and electronic structures of a new layered ferromagnetic compound Cr2 Ge2 Te6 Author(s) Carteaux, V.;Brunet, D.;Ouvrard, G.;Andre, G. Reference Journal of Physics: Condensed Matter

[Wien] HDLO and LVNS

Dear Peter Blaha, In the 17.1 version the HDLO and LVNS appear; atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS I searched in the usersguide and I did not find much information; For LVNS there is no explanation, all I found is in 5.1.3; -lvns L -> in batch

Re: [Wien] Diamond optimized

do not. Am 06.11.2017 um 21:24 schrieb delamora: > I am doing calculations with Diamond slightly modified; > A=3.57, B=3.5701, C=3.5702 (Angstroms) > C:3/8, 3/8, 3/8 > C:5/8, 5/8, 5/8 > If I initialize in a terminal with > init > It gives me the space group 70 Fddd >

Re: [Wien] Diamond optimized

ers Asunto: Re: [Wien] Diamond optimized Maybe you should set 0 NUMBER OF SYMMETRY OPERATIONS in case.struct before executing init_lapw On Monday 2017-11-06 21:24, delamora wrote: >Date: Mon, 6 Nov 2017 21:24:14 >From: delamora >Reply-To: A Mailing list for WIEN2k users >To: &

Re: [Wien] Diamond optimized

If I do the same with Al That is, I take the Al structure and modify the ABC parameters slightly so that the system is now orthorhombic it gives the same error, but with Na it does not give an error De: delamora Enviado: lunes, 6 de noviembre de 2017 02:24 p

[Wien] Diamond optimized

I am doing calculations with Diamond slightly modified; A=3.57, B=3.5701, C=3.5702 (Angstroms) C:3/8, 3/8, 3/8 C:5/8, 5/8, 5/8 If I initialize in a terminal with init It gives me the space group 70 Fddd but later in symmetry it gives me an error; *** next is symmery > symmetry

Re: [Wien] Querry in a resultant structure

I do not know if it is correct, but yes, the AFM has lower symmetry due to the separation of Ni up and Ni dn De: Wien en nombre de Abderrahmane Reggad Enviado: sábado, 28 de octubre de 2017 08:18 a. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: Re: [Wien] Q

Re: [Wien] Querry in a resultant structure

ltant structure Thanks Delamora for your answer and this is not what i am looking for and I am sorry that I couldn't communicate what I want. My problem is as follows: 1- I am considering this non magnetic structure (orthorhombic ) * the non-magnetic structure is in this link https://ibb

Re: [Wien] Querry in a resultant structure

Very simple, you need to break the rectangle character of one face, but without changing angles; In an orthorhombic cell Put atoms in the face; 0 0 0 a b 0 but a and b not equal to 0.5 If you put a=b=1/2 then it changes to face center C m m m De: Wien en n

Re: [Wien] DOS

Hope this helps. On Fri, Sep 29, 2017 at 10:34 PM, delamora mailto:delam...@unam.mx>> wrote: I calculated ZnO in the Zinc blende structure FCC A=B=C=4.6A Zn: 0,0,0 O: 1/4,1/4,1/4 And when I am calculating DOS I get a plot that stops at 3eV which is in the gap In case.in1c I increase

[Wien] DOS

I calculated ZnO in the Zinc blende structure FCC A=B=C=4.6A Zn: 0,0,0 O: 1/4,1/4,1/4 And when I am calculating DOS I get a plot that stops at 3eV which is in the gap In case.in1c I increased the bottom numbers: "de" 1.5 => 15.5 "nband" 20 => 30 and I do not see any improvement in the DOS plot Pab

Re: [Wien] The magnetic structure for zinc blende non magnetic structure

5 0.0 0.25 => 1 .25 0.0 0.25 => 0.5 then SGroup will change the cell to a trigonal cel with two Ni and two S, so you can put Ni up and Ni dn De: Wien en nombre de delamora Enviado: sábado, 16 de septiembre de 2017 02:24:22 p. m. Para: wien@zeus.theochem.tuw

Re: [Wien] The magnetic structure for zinc blende non magnetic structure

structure for zinc blende non magnetic structure Dear Delamora and wien users In a previous post about the magnetic structure of the non magnetic NaCl structure of NiO, Dr Delamora provided us in detail how to get this magnetic structure ( https://www.mail-archive.com/wien

Re: [Wien] The magnetic structure for zinc blende non magnetic structure

lende) unit cell and more. De: Wien en nombre de Abderrahmane Reggad Enviado: viernes, 15 de septiembre de 2017 04:49:40 a. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] The magnetic structure for zinc blende non magnetic structure Dear Delamora and

Re: [Wien] Wien Digest, Vol 142, Issue 3

Yes, if Ef is in the gap then you would get an integer MM Is Ef in the gap? Is it well converged? Pablo De: Wien en nombre de Mostefa Enviado: sábado, 9 de septiembre de 2017 05:09:58 a. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: Re: [Wien] Wien Digest

Re: [Wien] regarding to generate struct file of CH3NH3PbI3

You need to give more precise infornation; Do you have the cell parámetros? And the position of the atoms in the cell?What other problem do you have?Pablo  Mensaje original De: AJAY SINGH VERMA Fecha: 4/9/17 4:02 AM (GMT-06:00) Para: wien zeus Asunto: [Wien] regarding to gen

Re: [Wien] A tiny question about the direction of external magnetic field in case.inorb

The vectors are for the conventional cell not the primitive cell One example is FCC The lattice vectors for the conventional cell are 1,0,0 0,1,0 0,0,1 but for the primitive cell are 1,1,0 1,0,1 0,1,1 and the program takes the first set De: Wien en nombr

Re: [Wien] broblem with -orb

problem. When i tired to do a normal DFT+U calculation, i got this erreur ( ERROR: option -orb does not exist !) which i dont know is coming from where. Was it a magnetic, spin polarized calculation? ___ Wien mailing list Wien@zeus.theochem.tuwien

Re: [Wien] How to extract lattice parameter as a function of pressure?

Did you use the option "optimize; 1) vary VOLUME..."? after the calculation you plot E vs. volume and case.eosfit will appear De: Wien en nombre de Nazia Erum Enviado: sábado, 24 de junio de 2017 08:28 a. m. Para: wien 2k Asunto: [Wien] How to extract lattic

Re: [Wien] How to fit birch Murnaghan EOS for the orthorhombic case

nombre de BUSHRA SABIR Enviado: sábado, 27 de mayo de 2017 02:32 p. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] How to fit birch Murnaghan EOS for the orthorhombic case Dear Delamora Thank you for consideration of query. Sorry for late response because my previous calculation was

Re: [Wien] How to fit birch Murnaghan EOS for the orthorhombic case

17 02:32 p. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] How to fit birch Murnaghan EOS for the orthorhombic case Dear Delamora Thank you for consideration of query. Sorry for late response because my previous calculation was deleted as my system was crashed. Now I re-op

Re: [Wien] How to fit birch Murnaghan EOS for the orthorhombic case

;sntz=1&usg=AFQjCNGCMKrz7JWsrLLdCzs_cFgzw3v7dQ> 2. By Dr. Delamora<http://www.google.com/url?q=http%3A%2F%2Fwww.mail-archive.com%2Fwien%40zeus.theochem.tuwien.ac.at%2Fmsg10846.html&sa=D&sntz=1&usg=AFQjCNGASOL4Qw0CGGsITQZQUKxbn_SPBg> To optimize the structure file accor

Re: [Wien] mBj with PBESOL

As far as I know, you cannot change anything when you are using mBJ, so you need to optimize before  null___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://ww

[Wien] Second user with version 16.1

Dear WIEN2k colleagues, I tried to install a second user in one computer and with version 16.1 it did not work, I changed it to 14.2 and it worked immediately I tried it in Fedora 22, 24 and 25 Cheers Pablo ___ Wien mailing list Wien@zeus.theochem.

Re: [Wien] Math::Trig Fedora 25

l (says on webpage "The Math::Trig handles this by using the Math::Complex package ...") [2] http://search.cpan.org/~zefram/Math-Complex-1.59/ On 1/23/2017 12:48 PM, delamora wrote: I want to update to Fedora 25 but I get a problem in WIEN2k: "init" "setrmt": ===

[Wien] Math::Trig Fedora 25

I want to update to Fedora 25 but I get a problem in WIEN2k: "init" "setrmt": Enter reduction in % Use old or new scheme (o/N) Can't locate Math/Trig.pm in @INC (you may need to install the Math::Trig module) (@INC contains: /usr/local/lib64/perl5 /usr/local/share/perl5 /usr/

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

Here you have a 0.0001Ry difference I get a 0.003Ry/Cr difference between Cr ferromagnetic and antiferromagnetic, so my impression is that the difference that you are getting is not very relevant De: Wien en nombre de Abderrahmane Reggad Enviado: jueves, 29 d

Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

list for WIEN2k users Asunto: Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION Thank you Dr. Delamora The parent compound is AB2 type with space group 194. On 31-Dec-2016 8:31 PM, "delamora" mailto:delam...@unam.mx>> wrote: You are not giving enough information, it is not cle

Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

You are not giving enough information, it is not clear what is given by the program and what you are commenting, what space group do have? An hexagonal does not need to have inversion, BN is one example De: Wien en nombre de Dr. K. C. Bhamu Enviado: sábado, 3

Re: [Wien] Regarding change of stoichiometry formula

Hitchhikers Guide to the Galaxy: Page 24, third paragraph; On Christmas day you should NOT contradict anyone! Because they are too drunk to write back De: Wien en nombre de delamora Enviado: domingo, 25 de diciembre de 2016 03:45:47 p. m. Para: A Mailing list

Re: [Wien] Regarding change of stoichiometry formula

Hitchhikers Guide to the Galaxy: Page 24, third paragraph; On Christmas day you should contradict anyone! De: Wien en nombre de delamora Enviado: domingo, 25 de diciembre de 2016 12:47:44 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien

Re: [Wien] Regarding change of stoichiometry formula

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Sonntag, 25. Dezember 2016 19:09 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Regarding change of stoichiometry formula No, this is not correct; if you want to make NbSe2.4 then

Re: [Wien] Requesting Wien2k program

What you need is to apply for a license in the WIEN2k page http://susi.theochem.tuwien.ac.at/order/index.html WIEN 2k susi.theochem.tuwien.ac.at Fee and license This is a "group licence", which includes the source code and even further updates

Re: [Wien] Regarding change of stoichiometry formula

No, this is not correct; if you want to make NbSe2.4 then you make a supercell that has 3 formula units, that would be Nb3Se9, then you remove one Se to have Nb3Se8=NbSe2.4 >From the above, you can see that to make NbSe2.6 is not as easy as NbSe2.4 But if you change the number of electrons then

Re: [Wien] WIEN2k_16

In the initialization; - This is in general the recommended way of initialization (except for antiferromagnets, supercells and slabs). Specify RKMAX and K-mesh, adopted to your problem. adopted => adapted De: Wien en nombre de delam

Re: [Wien] WIEN2k_16

but does not give a problem Pablo De: Wien en nombre de delamora Enviado: jueves, 15 de diciembre de 2016 12:28:36 p. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: Re: [Wien] WIEN2k_16 Thank you very much Pablo De: Wien

Re: [Wien] WIEN2k_16

[1m init_lapw finished ok (B - this seems strange, but does not give a problem Pablo De: Wien en nombre de delamora Enviado: jueves, 15 de diciembre de 2016 12:28:36 p. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: Re: [Wien] WIEN2k_16 Thank

Re: [Wien] WIEN2k_16

Thank you very much Pablo De: Wien en nombre de Martin Kroeker Enviado: jueves, 15 de diciembre de 2016 01:58:58 a. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] WIEN2k_16 > cut: los campos y posiciones se numeran a partir de 1 This was discussed he

Re: [Wien] WIEN2k_16

iado: martes, 13 de diciembre de 2016 12:22:42 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] WIEN2k_16 You have to start siteconfig as given in the instructions: cd /home/Programas/WIEN2k_16 ./siteconfig_lapw # and not just: siteconfig_lapw Am 13.12.2016 um 04:52 sc

Re: [Wien] WIEN2k_16

# and not just: siteconfig_lapw Am 13.12.2016 um 04:52 schrieb delamora: > Dear Lawrence, > > Thanks, looking into my compilation there is something wrong with my > machine, I did everything again, I am in the right directory > >/home/Programas/WIEN2k-1

Re: [Wien] WIEN2k_16

Dear Lawrence, Thanks, looking into my compilation there is something wrong with my machine, I did everything again, I am in the right directory /home/Programas/WIEN2k-16 but it compiles in the /home/Programas/WIEN2k-14.2 and I find the compile.msg file; dic 12 21:27 SRC

Re: [Wien] WIEN2k_16

3:00 PM, delamora mailto:delam...@unam.mx>> wrote: Thank you Professor Blaha, I compiled it and found few errors; 1) In http://susi.theochem.tuwien.ac.at/reg_user/wien2k_download/<https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.theochem.tuwien.ac.at_reg-5Fuser_wien2k-5Fdownlo

Re: [Wien] WIEN2k_16

Thank you Professor Blaha, I compiled it and found few errors; 1) In http://susi.theochem.tuwien.ac.at/reg_user/wien2k_download/ XCRYSDENS => XCRYSDEN 2) in siteconfig it says version 14.2 and date july/15 => version 16 and date december /16 3

Re: [Wien] Hi calculation elastic constants of hexagonal structure error

So what is your question??? You should present the problem, then explain what happened and at the end try to ask the question. Here you present only what came out in the screen and you expect that people will decipher it. Pablo De: Wien en nombre de guendouz

Re: [Wien] struct file

n the usersguide). On 12/6/2016 6:27 PM, delamora wrote: Dear WIEN2k community, I have the atomic positions of the atoms in a large cell, how can I make the struct file, is there a program other than "Struct Gen" Cheers Pablo de la Mora ___

[Wien] struct file

Dear WIEN2k community, I have the atomic positions of the atoms in a large cell, how can I make the struct file, is there a program other than "Struct Gen" Cheers Pablo de la Mora ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeu

[Wien] Ir

Dear WIEN2k community, I calculated the Ir metal; FCC, a=3.839A If I put "SO" or "U" it converges without a problem, runsp -so runsp -orb but if I put "SO" and "U" runsp -so -orb then it stops after lapw2 dn I have defined Ir.struct Ir.inorb

Re: [Wien] Hartree-Fock and the Hubbard Model

ter than LDA/GGA, but can not reproduce the experimental observations that are beyond the one-electron methods. DMFT is better since it is a beyond one-electrons method. Read that: https://en.wikipedia.org/wiki/LDA+U FT On Wed, 16 Nov 2016, delamora wrote: Dear Fabien Tran and Karel Vyborny,

Re: [Wien] Hartree-Fock and the Hubbard Model

DMFT trying to model? Cheers Pablo de la Mora De: Wien en nombre de delamora Enviado: martes, 25 de octubre de 2016 11:05:08 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Hartree-Fock and the Hubbard Model Este remitente no

Re: [Wien] Hartree-Fock and the Hubbard Model

Tran On Tuesday 2016-10-25 02:09, delamora wrote: >Date: Tue, 25 Oct 2016 02:09:24 >From: delamora >Reply-To: A Mailing list for WIEN2k users >To: A Mailing list for WIEN2k users >Subject: [Wien] Hartree-Fock and the Hubbard Model > > >Dear WIEN2k community, > >

[Wien] Hartree-Fock and the Hubbard Model

Dear WIEN2k community, >From what I understand the Hubbard Model is to calculate the electronic >repulsion inside the orbitals, specially in the 3d and 4f. Is it an approximation for the Hartree Fock exchange? If this is the case then it can be better calculated exact-exchange functionals (1,

Re: [Wien] OK: Change of structure symmetry

There is a Hokey player Tomas Kana! Also from your country [😱] https://en.wikipedia.org/wiki/Tom%C3%A1%C5%A1_K%C3%A1%C5%88a Tomáš Káňa - Wikipedia, the free encyclopedia en.wikipedia.org Playing career. Káňa, a center, played two seas

Re: [Wien] Change of structure symmetry

Dear Tomas Are you a hokey player? I suppose not! The problem with this is that the cell goes from CXY to P then in the cell the number of atoms doubles. What I did is to see the positions of the changes of the atoms with sgroup Before sgroup: 1: X=0.5000 Y=0. Z=0.6300 2: X=

Re: [Wien] Change of structure symmetry

in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gender equity project, www.cfw.org/100-percent<http://www.cfw.org/100-percent> Co-Editor, Acta Cryst A On Oct 12, 2016 17:36, "delamora" mailto:delam...@unam.mx>> wrote: Thank you for all your comments. Two more comments; Here i

Re: [Wien] Change of structure symmetry

inic space groups. The >>> program just chooses one, the reason being that your structure is >>> monoclinic >>> with Cm symmetry and not Cmm2. >>> >>> J. Manuel Perez-Mato >>> Fac. Ciencia y Tecnologia, >>> Universidad del Pais Vasco, UPV >>> 48080 BILBAO, >&g

Re: [Wien] Change of structure symmetry

00-percent<http://www.cfw.org/100-percent> Co-Editor, Acta Cryst A On Oct 11, 2016 21:51, "delamora" mailto:delam...@unam.mx>> wrote: I want to see how Cu interacts with the TiO2 surface, so I construct with 'supercell' an enlarged cell, with SG 35 (C m m 2) then I attach Cu

Re: [Wien] Change of structure symmetry

re save and can simply neglect sgroup. Am 12.10.2016 um 04:50 schrieb delamora: > I want to see how Cu interacts with the TiO2 surface, so I construct > with 'supercell' an enlarged cell, with > SG 35 (C m m 2) > then I attach Cu and O on the surface in a way that I b

[Wien] Change of structure symmetry

I want to see how Cu interacts with the TiO2 surface, so I construct with 'supercell' an enlarged cell, with SG 35 (C m m 2) then I attach Cu and O on the surface in a way that I break the symmetry in the b direction The cell is orthorhombic CXY LATTICE,NONEQUIV.ATOMS: 21 MODE OF CALC=RELA unit=

Re: [Wien] Fwd: Error in dstart

With the data that you have you get MoC and not Mo2C you need Mo 1/3 2/3 1/4 C 0 0 0 the other two positions in SG 194 are generated automatically De: Wien en nombre de delamora Enviado: sábado, 3 de septiembre de 2016 08:58:00 a. m. Para: A Mailing list

Re: [Wien] Fwd: Error in dstart

Put this data in Struct Gen the angles are; 90, 90, 120 I think that everything should go easily De: Wien en nombre de Shakeel Khandy Enviado: sábado, 3 de septiembre de 2016 12:59:58 a. m. Para: A Mailing list for WIEN2k users Asunto: [Wien] Fwd: Error in ds

Re: [Wien] (no subject)

WIEN2k is an all electron Muffin Tin model, that is, outside the Muffin Tin radius, Rmt, it uses plane waves, inside Rmt it uses atomic-like orbitals, that are all electron. In this model the all electron calculation takes little time since it is inside the Muffin Tin sphere. Outside Rmt the low

Re: [Wien] how to solve this problem

ds 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Freitag, 1. Juli 2016 16:11 An: wien wien Betreff: Re: [Wien] how to solve this problem This is not a problem, there are many systems with that characteristic

Re: [Wien] how to solve this problem

This is not a problem, there are many systems with that characteristic CrO2, Sr2FeMoO6, etc. they are called half metals because only half of the electrons can conduct. De: Wien en nombre de YOUB OUMELKHEIR Enviado: viernes, 1 de julio de 2016 05:10:53 a. m. P

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

. Para: wien@zeus.theochem.tuwien.ac.at Asunto: 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

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

: wien@zeus.theochem.tuwien.ac.at Asunto: 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 (11

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

In NiO the Ni makes an FCC structure, you cannot have an antiferromagnetic arrangement in a triangular lattice (for example in 1,1,1 planes), even less in the FCC, which is triangular in many planes, so there is what is called "geometrical frustration" On the other hand, in Cr you have the "Cr

Re: [Wien] Why structural relaxation?

would require little computer time!) So, if you have experimental results and you have more than one possible structures then the optimization can help you to eliminate the wrong ones. De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora Enviado

Re: [Wien] Why structural relaxation?

Sometimes the change of parameters do not affect the electronic structure results, for example in Fe I suppose that small changes in parameters will affect little, but there are other cases that these small changes have a large effect, for example; Po is cubic, well, Bi is almost cubic, with a

Re: [Wien] Regarding WIEN2K

Once I heard; The best code is the code that you know best De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Peter Blaha Enviado: viernes, 15 de abril de 2016 07:50 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Regarding

Re: [Wien] Non-commercial Intel fortran

Dear Gavin, I visited the site you suggested and I found that the fortran and C compilers were not included. I could download a free trial for a month only. Although the MKL was included Pablo De: delamora Enviado: lunes, 28 de marzo

Re: [Wien] Non-commercial Intel fortran

Dear Gavin, I visited the site you suggested and I found that the fortran and C compilers were not included. I could download a free trial for a month only. Pablo De: delamora Enviado: lunes, 28 de marzo de 2016 12:10 a. m. Para: A Mailing

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