Dear Meena, A quick way to check this is to build your output as 2x2x2. This will give you an idea if any atom is closer to the periodically repeating image of the system.
The first introduction of DFT+U appears as LDA+U, therefore. If you are using GGA with U then it is GGA+U. Of course, you can use. If you need LDA flavor, then you can LDA PPs. I hope it helps. Best, Em 13.03.2019 22:36, Mina Sedighi escreveu: > Dear Saif Ullah, > > Thank you for your reply. I have a problem with my siesta code running. I > will be appreciate if you could please help me to be solved. The attached > files are xyz file of my system and slurm output. I receive the warning of > close atoms, but when I check that atoms I can not find any close atoms to > them. I do not know what the problem is. Please guide me. > > I have a question. I need to perform a LDA+U simulation. Can I use this GGA > pseudo-potential for that? > > Thank you so much. > > Best regards, > > Mina > ------------------------- > > FROM: siesta-l-requ...@uam.es <siesta-l-requ...@uam.es> on behalf of sullah > <sul...@fisica.ufjf.br> > SENT: March 12, 2019 6:42:17 PM > TO: siesta-l@uam.es > SUBJECT: Re: [SIESTA-L] pseudo-potential for K atom > > Dear Mina, > > As mentioned earlier, this is a PBE flavor of GGA. This PP is checked during > the making of (10.1016/j.cplett.2018.06.028 [1]) and > (10.1016/j.apsusc.2018.12.020 [2]). I think we did not add SIESTA-PBE results > there but we check all our PPs and compare with the available data and other > AE/PW codes. However, it is recommended that you check the PP once again. > > Always check your PPs, rule of the thumb. > > Best, > > Saif Ullah > > Departamento de Física > Instituto de Ciências Exatas - ICE > Universidade Federal de Juiz de Fora - UFJF > Juiz de Fora - MG - Brazil - CEP 36036-330 > Cell# +55 32 9824-2176 > https://www.researchgate.net/profile/Saif_Ullah41 [3] > > Em 11.03.2019 21:53, Mina Sedighi escreveu: > Dear Sir/Madam, > Thank you so much for your help. Have this potential tested before? And which > exchange correlation is supported by this? LDA or GGA?Thank you so much. > Regards, > Mina > > Get Outlook for Android [4] > > On Sat, Mar 9, 2019 at 4:02 PM -0500, "sullah" <sul...@fisica.ufjf.br> wrote: > > Dear Mina, > > Please find attached a K.psf file (PBE and nrl). I hope this can solve your > problem. > > Best, > > Departamento de Física > Instituto de Ciências Exatas - ICE > Universidade Federal de Juiz de Fora - UFJF > Juiz de Fora - MG - Brazil - CEP 36036-330 > > sul...@fisica.ufjf.br > Cell# +55 32 9824-2176 > https://www.researchgate.net/profile/Saif_Ullah41 [3] > > Em 07.03.2019 23:08, Mina Sedighi escreveu: > > Dear all, > > When I use K.psf from Siesta site it does not work because of ghost problem. > Does anyone have a validated pseudo-potential for potassium atom? Thank you. > > Regards, > > Mina Links: ------ [1] https://doi.org/10.1016/j.cplett.2018.06.028 [2] https://doi.org/10.1016/j.apsusc.2018.12.020 [3] https://www.researchgate.net/profile/Saif_Ullah41 [4] https://aka.ms/ghei36
