Re: [Pw_forum] GGA+U

Dear Sohail Ahmad Before all why 5.0.1? It is not only an outdated version (10/05/2012!) which nobody has anymore interest in debugging/improving, but it is also the first version of the 5.x release, and it is therefore probably full of bugs that have been corrected later. If you want to stick

[Pw_forum] GGA+U

 Dear All QE usersI wish to study ScN using GGA+U.I am using QE-5.0.1,If I understood correctly , I need to modifyPW/set_hubbard_l.f90 and PW/tabd.f90 I found the file PW/src/tabd.f90 but don't see set_hubbard_l.f90 in PW/src 1.   Can any one explain where can I find this ?2.    What exact

[Pw_forum] GGA+U band structurs

Dear all, Both of "set_hubbard_l.f90" and also "tabd.f90" are working nicely for both scf and nscf runs after editing them for C and F atoms. Therefore, I could get the correction to the energy levels and magnetic comment using GGA+U. However, by executing bands.in to plot predicted GGA+U

Re: [Pw_forum] GGA+U

Dear F. Marsusi > Is this what one expected always from +U calculations, As I told you before nothing can be considered as "expected" when you apply the U correction to a strongly hybridized sp2 system such as a pi- conjugated molecule or graphene. In my experience this is not a good idea,

Re: [Pw_forum] GGA+U

Dear Giuseppe, Many thanks for your quick response. As you have correctly guessed, the system is an organic material (fluorinated graphene). From U=0 to 3.4, M is increasing gradually up to the expected value, M remains constant till U=3.6 eV, then by increasing U, again M is reduced very soon

Re: [Pw_forum] GGA+U

Dear F. Marsusi First of all you are not providing any detail of your system, so we cannot even guess what is "natural" for it. However, you are using the Hubbard U correction in a semiempirical way, and there is therefore no way to choose the U value but that reproducing some measured

[Pw_forum] GGA+U

Dear all, By GGA+U as implemented in QE, the correct magnetization (M) and band gap was obtained. The correct U value for each atom was obtained by intensive step by step runs to reach gradually the experimental M value, and therefore band gap. All results are OK till now (the U value itself

Re: [Pw_forum] gga+u CALCULATION

Thanks a lot sir for the clarification On 17-Jan-2017 2:58 pm, "Giuseppe Mattioli" wrote: > > Dear Kajal Jindal > It is only a matter of labels... The first implementation was an LDA+U > one, and the input key was named lda_plus_U after that. But if your >

Re: [Pw_forum] gga+u CALCULATION

Dear Kajal Jindal It is only a matter of labels... The first implementation was an LDA+U one, and the input key was named lda_plus_U after that. But if your underlying functional is a GGA one, e.g., PBE, you are performing GGA+U (or DFT+U, that is a generalization) even if the input key is

[Pw_forum] gga+u CALCULATION

Dear all, I want to perform GGA+U calculation on quantum espresso. The input_PW.html file shows that for DFT+U calculations i have to set lda_plus_U=.true. But nothing is given about GGA+U. KIndly help. What are the parameters i need to introduce for GGA+U calculation? Thanking You, Kajal

Re: [Pw_forum] GGA+U for Germanium, Tin and Silicon

Dear Dhirendra The hubbard_l and hubbard_occ variables identify the angular momentum channel and starting occupation of the electronic shell you are going to correct with U, respectively. In the case of Si, Ge and Sn the values are usually set to the same values of C (1 and 2.0), but remember

[Pw_forum] GGA+U for Germanium, Tin and Silicon

Hi all I am trying to use GGA+U in PWSCF. A similar approach as mentioned in http://dx.doi.org/10.1063/1.3625939 Ge, Sn and Si are not listed in flib/set_hubbard_l.f90 and src/tabd.f90. Can anyone suggest the 'hubbard_l' value to be set in set_hubbard_l.f90 and 'hubbard_occ' in tabd.f90 for Ge,

[Pw_forum] GGA+U: Sensitivity of occupation matrix

Dear Chan-Woo Lee, if I understand correctly your mail, you are experiencing a common problem in DFT+U calculations. The issue is related to the existence of several local minima of the electronic solution present for the SAME crystal structure. One example of this for the case of FeO is

[Pw_forum] GGA+U: Sensitivity of occupation matrix

Dear QE developers and users: This is kind of follow-up question of my previous post: http://www.democritos.it/pipermail/pw_forum/2011-December/022823.html I found that current Ce psp has some critical problems (for both CeO2 and Ce2O3) and tried to modify the psp. In doing so, I found Ce

[Pw_forum] GGA+U

Dear QE USERS, Yes, the code works fine when I change the name of element from "eu" to "Eu" inside the pseudopotential file. Thank you all for your kind reply. One more question : what is Hubbard_alpha ? Is this Lagrange multipliers? What is its typical value? Is this possible to

[Pw_forum] GGA+U

Matteo Cococcioni wrote: > make sure the name of the element is a) present (not sure whether > the code would stop or not without the name) I don't think it would stop, but the name of the element is reprinted on output, so it is easy to verify P. -- Paolo Giannozzi, Democritos and University

[Pw_forum] GGA+U

Dear all I would like to suggest a very simple solution: all the elements could be inserted in both the set_hubbard_l.f90 and tabd.f90 files in the most straightforward way. If there is anybody who wants something more exotic he will change his files by hand. yours Giuseppe On Tuesday 13 July

[Pw_forum] GGA+U

Il giorno 13/lug/2010, alle ore 12.07, Gabriele Sclauzero ha scritto: > > Sorry, I didn't read your mail carefully. Actually the case of Eu is already > included in both set_hubbard_l and tabd. > > So the problem should be another one. Which version of QE are you using? If > it's not 4.1,

[Pw_forum] GGA+U

Sorry, I didn't read your mail carefully. Actually the case of Eu is already included in both set_hubbard_l and tabd. So the problem should be another one. Which version of QE are you using? If it's not 4.1, please update to 4.2 and try again. Thanks, GS Il giorno 13/lug/2010, alle ore

[Pw_forum] GGA+U

Dear Saha, this question has been asked many times in this forum so far (so many that it could deserve to be included in the FAQ, perhaps), so that you may get your reply by simply browsing in the forum archives. Very briefly, the code needs to know which electron manyfold of the "Hubbard"

[Pw_forum] GGA+U

Dear Saha, maybe the problem is a "formal" one. Open the PP file (maybe you want to share it with this community) and make sure the name of the element is a) present (not sure whether the code would stop or not without the name); b) written exactly 'Eu'. That is what the code has instructions

[Pw_forum] GGA+U

Dear all