[Pw_forum] LDA+U or GGA+U?
Dear QE developer and users: I just began to try LDA+U method in QE, by adding lda_plus_u = .true. and Hubbard_U(i) parameters to scf input file, where the U value was determined by following M.Cococcioni's thesis and Prof. Marzari's paper (PRL, 97, 103001). However, when I check other code about this area, I found these days they are using GGA+U as well. Such like in VASP, I saw they mentioned in forum that LDA or GGA is just depends on XC in pseudo-potential. And in the case of Abinit, the official example is calculated by PBE-PAW pseudo-potential. Therefore, I am wondering that, if I setted lda_plus_u = .true. and used GGA pseudo-potential, may I say I am using GGA+U method? Since when I tried in that way, I saw the output is as: LDA+U calculation, Hubbard_lmax = 2 atomic species L Hubbard U Hubbard alpha Any suggestion is welcome. Thanks. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120312/b685b995/attachment.htm
[Pw_forum] LDA+U or GGA+U?
Dear GAO Zhe; As told by Lorenzo Paulatto, I think that LDA+U is just a name and all the important thing is how to include the Hubbard "U" term. However, in may opinion, this still being true only for DFT (LDA or GGA) XC functional, and one should take care if the XC functional is a Hybrid-type one (HF like exchange, EXX ...etc).. I hope I'm right about this !!! == Abdesalem HOUARI --- Department of physics, Theoretical Physics Laboratory University of Bejaia-06000. Algeria. E-mail: abdeslam.houari at univ-bejaia.dz<http://fr.mc274.mail.yahoo.com/mc/compose?to=abdeslam.houari at univ-bejaia.dz>& habdeslam at gmail.com<http://fr.mc274.mail.yahoo.com/mc/compose?to=habdslam at yahoo.fr> https://sites.google.com/site/houariabdeslam/homepage === 2012/3/12 GAO Zhe > Dear QE developer and users: > I just began to try LDA+U method in QE, by adding lda_plus_u = .true. and > Hubbard_U(i) parameters to scf input file, where the U value was determined > by following M.Cococcioni's thesis and Prof. Marzari's paper (PRL, 97, > 103001). > However, when I check other code about this area, I found these days they > are using GGA+U as well. Such like in VASP, I saw they mentioned in forum > that LDA or GGA is just depends on XC in pseudo-potential. And in the case > of Abinit, the official example is calculated by PBE-PAW pseudo-potential. > Therefore, I am wondering that, if I setted lda_plus_u = .true. and used > GGA pseudo-potential, may I say I am using GGA+U method? Since when I tried > in that way, I saw the output is as: > LDA+U calculation, Hubbard_lmax = 2 > atomic species L Hubbard U Hubbard alpha > Any suggestion is welcome. Thanks. > -- > GAO Zhe > CMC Lab, Materials Science & Engineering Department, > Seoul National University, South Korea > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120312/543a8c89/attachment.htm
[Pw_forum] Average potential calculation and Cs ultra soft pseudo-potential
Dear All QE users, I have a quick question regarding the average potential and hope someone would have time to help me out. And that is would it possible to calculate the average potential over a region in QE? If so, would you please give me some direction on what is needed for the input file? Also, besides the one and only in QE pseudo library, does anyone have an ultra soft PP for Cs that gerenated using PBE exchange correlation? would you please share it with me? I am trying to compare results of defect formation energy by using different PP of Cs. Best regards, Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120312/174bf736/attachment.htm
[Pw_forum] LDA+U or GGA+U?
On Mon, 12 Mar 2012 12:21:30 +0100, GAO Zhe wrote: > Therefore, I am wondering that, if I setted lda_plus_u = .true. and used > GGA pseudo-potential, may I say I am using GGA+U method? Yes, you may. The +U correction can be applied to any kind of functional. The "lda" in "lda+U" is just a name, it does not imply that the functional has to be strictly local. best regards -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
[Pw_forum] read_pseudo_gipaw : error # 1
Dear Mohamed, if QE issues an error while reading GIPAW pseudopotentials, edit the UPF file, search for the and tags and change the version from '0.1' to '1'. HTH Davide On 01/-10/-28163 08:59 PM, mohamed makhyoun wrote: > Dear all : > > Running pw.x for the benzene example found in > ./qe-gipaw-4.3.2/examples/benzene-USPP/benzene-scf.in I got the following > error : > > > > from read_pseudo_gipaw : error # 1 > Reading pseudo file > %% > > Since I am interested to do nmr calculations on some complexes containing C, H > > I appreciate any help. > > Best regard > Mohamed >
