[SIESTA-L] LDA+U band gap with very large U

Dear List, (Please Note: I do subscribe to the Siesta Mail list. But this Message IS NOT appearing there.) We are studying the Cu2O system with LDA+U theory (please see the last portion of the mail). We found that when we used a very LARGE U parameter for oxygen, Up, like 1, Siesta still calc

Re: [SIESTA-L] LDA + U calculation

it is in the launchpad, as Javier said. Just... one has to search for it. Cheers Z On Sun, Jun 12, 2016 at 11:50 PM, Anju Saroha wrote: > Dear Zeila Zanolli, > > Thanks a lot for sending me the link. > > Regards > > On Mon, Jun 13, 2016 at 3:01 AM, Anju Saroha wrote: >> >> Dear Javier, >> >>

Re: [SIESTA-L] LDA + U calculation

Dear Zeila Zanolli, Thanks a lot for sending me the link. Regards On Mon, Jun 13, 2016 at 3:01 AM, Anju Saroha wrote: > Dear Javier, > > In the link which you have send, if I am going to the trunk link, it is > showing as Trunk has no download files. > Sorry to bother you this much but I am so

Re: [SIESTA-L] LDA + U calculation

Dear Javier, In the link which you have send, if I am going to the trunk link, it is showing as Trunk has no download files. Sorry to bother you this much but I am so helpless in the case that I have no other option except to ask you. Regards On Mon, Jun 13, 2016 at 2:39 AM, Anju Saroha wrote:

Re: [SIESTA-L] LDA + U calculation

http://bazaar.launchpad.net/~siesta-maint/siesta/trunk/revision/515?start_revid=515 dowload tarball Z --- Dr. Zeila Zanolli RWTH Aachen, Institute for Theoretical Solid State Physics ETSF Research Team Leader (http://www.etsf.eu/) Mobi

Re: [SIESTA-L] LDA + U calculation

Dear Javier, The link you have send to me has only the option to download siesta-4.0-b2. Even in the link to icmab siesta-trunk-462 is showing the latest trunk. Rest are all showing as series. Even in the link there is no option for downloading any trunk version. I will be thankful if you will se

Re: [SIESTA-L] LDA + U calculation

Thanks Javier. On Sun, Jun 12, 2016 at 11:32 PM, Javier Junquera wrote: > > Dear Anju: > > First of all, you need to download the trunk, not the version > siesta-4.0-b2. > > Then, the parameters to run with LDA+U are fully described in the > Docs/siesta.tex file, Section 8. > > They are the

Re: [SIESTA-L] LDA + U calculation

Dear Anju: First of all, you need to download the trunk, not the version siesta-4.0-b2. Then, the parameters to run with LDA+U are fully described in the Docs/siesta.tex file, Section 8. They are the same as the in the former siesta-ldau-308 version. Hope this helps, Javier

Re: [SIESTA-L] LDA + U calculation

Dear Javier, I have download the new version ( siesta-4.0-b2) as you suggested. But I have not found any option for U parameter in the manual. The exchange-correlation block is also not having anything related to U parameter. Can you please suggest me which section I need to see, as I have gone t

Re: [SIESTA-L] LDA + U calculation

Dear Javier, Please direct me a way for one more problem, i.e, whether the installation commands and pattern remains same for all siesta versions? Or do they vary for different versions? I mean to ask that the commands which I used for installation of siesta-trunk-462 will remain same for siesta-4

Re: [SIESTA-L] LDA + U calculation

Dear Javier, thanks a lot for your valuable suggestion. I will install this new version. Regards On Fri, Jun 10, 2016 at 8:15 PM, Javier Junquera wrote: > > Dear Anju: > > The LDA+U has been recently merged in the main trunk in Siesta. > > You can get it through the new development and distr

Re: [SIESTA-L] LDA + U calculation

Dear Anju: The LDA+U has been recently merged in the main trunk in Siesta. You can get it through the new development and distribution platform http://launchpad.net/siesta. I strongly recommend you to use this latest version from now on. Please, keep in mind that the results are not full

[SIESTA-L] LDA + U calculation

Hi Can somebody please help me in knowing that what are the versions in which LDA+U functionality is included. I know about siesta-ldau-308. I have installed it but when I run the calculation using siesta-ldau-308 , the result is coming the same for both cases (i.e, one with LDA and other with LD

Re: [SIESTA-L] LDA+U

Dear Xiaoming, ldau-308 works in parallel on some of my systems, but it is compiled with gfortran (+mpich). Under intel the serial version goes most often OK, the version compiled with openmpi fails (at some memory allocations(?), see the siesta mailing list: in ldau.F) even if it runs on sing

[SIESTA-L] LDA+U

Dear Siesta users and developers, Is the LDA+U version only for serial execution? Anyone has successfully done parallel calculations? Best, Xiaoming Wang Postdoc Rutgers

Re: [SIESTA-L] LDA+U

What is the error message? > Sir I tried it in both serial mode and parallel mode using simple LDA. But > lda+u by using only serial mode.but in this case it is not work for > Mn.but work for Cr. > On 16 Mar 2015 13:04, wrote: > >> I believe the error is not owed to the pseudopotential. Mayb

Re: [SIESTA-L] LDA+U

Sir I tried it in both serial mode and parallel mode using simple LDA. But lda+u by using only serial mode.but in this case it is not work for Mn.but work for Cr. On 16 Mar 2015 13:04, wrote: > I believe the error is not owed to the pseudopotential. Maybe you should > try to see if it works

Re: [SIESTA-L] LDA+U

I believe the error is not owed to the pseudopotential. Maybe you should try to see if it works using the serial and not the parallel version. > Sir > I am doing calculations using LDA not GGA.same pseudo potential work with > only lda but when I doing calculations using lda+u it shows error. > O

Re: [SIESTA-L] LDA+U

Sir I am doing calculations using LDA not GGA.same pseudo potential work with only lda but when I doing calculations using lda+u it shows error. On 16 Mar 2015 12:43, wrote: > Pseudopotentials depend on the original functional and not on the "+U" > value. You can find several peudopotentials here

Re: [SIESTA-L] LDA+U

Pseudopotentials depend on the original functional and not on the "+U" value. You can find several peudopotentials here http://charter.cnf.cornell.edu/dd_search.php?frmxcprox=&frmxctype=&frmspclass=TM or here (for GGA pseudopotentials) http://departments.icmab.es/leem/siesta/Databases/Pseudopotenti

Re: [SIESTA-L] LDA+U

Hello sir I am doing calculations for Mn using lda+u . I got the problem with pseudo potential of Mn. If u have the pseudo potential for Mn compatible with lda+u.plz send me. On 15 Mar 2015 10:47, wrote: > Same problem for me, but never resolved > > > > Dear Siesta users and developers, > > >

Re: [SIESTA-L] LDA+U

Same problem for me, but never resolved > Dear Siesta users and developers, > > > > I want to do some LDA+U calculations by the ldau version of siesta. I > compiled it with the same makefile as I used for siesta-3.2. I have tested > the example of Fe_ldau in the subdirectory of Siesta. Howeve

[SIESTA-L] LDA+U

Dear Siesta users and developers, I want to do some LDA+U calculations by the ldau version of siesta. I compiled it with the same makefile as I used for siesta-3.2. I have tested the example of Fe_ldau in the subdirectory of Siesta. However, it turned out that when I use only 1 core the execut

[SIESTA-L] LDA+U Problem with Mn

Hello e everyone I am doing calculation for Mn atom using LDA+U siesta methods. But there was a problem in execution of the program. 1. Split Norm problem 2. Basis Problem. I have attached my fdf file with this mail. Please ,anybody try to solve my problem. Thanking you With Regards-- // \\

[SIESTA-L] LDA(U)

With the launch of 3.2, I've noticed that on the downloads page the most recent version of LDA(U) siesta is 308: "Development version which includes the DFT+U functionality: siesta-ldau-308 (Feb. 2010)" The LDA(U) functional

[SIESTA-L] LDA+U projectors for 4f atomic shell

Hello Siesta users Do you know if it is possible to apply LDA+U projectors to 4f atomic shell? I'm trying to do calculations of a system with Cu and Gd atoms and in the output it seems that read the LDAU block correctly, but in the basis_specs section of the output for Cu there is a part corres

[SIESTA-L] LDA+U implementation i Siesta

Dear all siesta user's i'm a new siesta user, i woul do DFT+U calculation on ZnO system using siesta software so i have compiled the LDAU version. however, since my work concern charged impuritiés in material bulk i have remerked that this version don't support doping option to add background charg

[SIESTA-L] LDA+U problem

Dear all, I want to perform some work on ceria using LDA+U. It seems that it can only work for Ce 5d orbital. The basis set I employed is DZP. ### %block LDAU.proj Ce 1 # number of shells of projectors n=5 2# n, l 2.00 0.8# U(eV), J(eV)

[SIESTA-L] LDA+U

Hi. Does anyone have information about how to perform LDA+U calculations for ZnO and graphite? Thanks -- M. Ulises Galan Vera, M.S. Student Mechanical and Aerospace Engineering Arizona State University mgala...@asu.edu http://masslab.asu.edu/ Cell: (480) 452-9077