ABINIT Discussion Forums

Dear ABINIT users, One of the key points of ABINIT v9 is the improvement of the user experience (documentation, launch, complete pseudos tables, …). In order to continue this effort, and linked to the 2021 ABINIT developer workshop, we will host two online "users meet developers" sessions of direct ...

Dear ABINIT users, ABINITv9.4.2 is available, see the Web page https://www.abinit.org/packages *** This release of ABINIT is a production version *** Compared to ABINITv9.4.1, there have been several minor bug fixes, one of which was related to a significant CPU time waste when initializing a run fr...

Dear ABINIT users, One of the key points of ABINIT v9 is the improvement of the user experience (documentation, launch, complete pseudos tables, …). In order to continue this effort, and linked to the 2021 ABINIT developer workshop, we will host two online "users meet developers" sessions of direct ...

Dear ABINIT users, ABINITv9.4.1 is available, see the Web page https://www.abinit.org/packages *** This release of ABINIT is a production version *** Compared to ABINITv9.4.0, there have been several minor bug fixes (correct initialization of occupation numbers for kptopt=0 with nkpt>1 and nsppol=2,...

Dear ABINIT users, ABINITv9.4.0 is available. You will find it on the Web site, starting from https://www.abinit.org/packages *** This release of ABINIT is a production version *** Please, read carefully the release notes, as there are several important modifications with respect to ABINITv9.2. Also...

Dear Hongwei Wang, I tried to reproduce your problem with ABINIT 9.2.2, but I got good forces. I note that you are using v8.8.4, with the following warning appearing in the output file that you have posted: The starting date is more than 2 years after the initial release of this version of ABINIT, n...

Dear ABINIT users, ABINITv9.2.2 is available. You will find it on the Web site, starting from https://www.abinit.org/packages *** This release of ABINIT is a production version *** Many small bugs have been fixed with respect to ABINITv9.2.1 . More modifications are mentioned in the release notes ht...

Dear Bo, I think that there is a typo in your input file: "occu" should be replaced be "occ" .

Dear Gang Tang, The problem was that the symmetrization of lattice, occuring when the symmetries are not respected at the level of 10e-8, was not working with non-primitive unit cells (those for which chkprim 0 is required). The fix was easy. The ABINIT run with your system is working with this fix....

Dear ABINIT users, ABINITv9.2.1 is available... You will find it on the Web site, starting from https://www.abinit.org/packages *** This release of ABINIT is a production version *** Please, read carefully the release notes https://docs.abinit.org/about/release-notes, as there are several important ...

One PhD position on surface-enhanced spectroscopy by quantum chemistry and second-principles calculations Outstanding highly-motivated candidates are sought to work at the UNamur (Namur, Belgium) in collaboration with UCLouvain (Louvain-la-neuve, Belgium) on the SURFASCOPE project, focusing on the ...

Dear ABINIT users, ABINITv9.0.4 is available, see the Web page http://www.abinit.org/downloads/abinit-packages . *** This release of ABINIT is a beta release *** It is released in order for the developers to get additional feedback from users, especially concerning the installation of ABINIT, relate...

Dear ABINIT users, ABINITv9.0.3 is available, see the Web page http://www.abinit.org/downloads/abinit-packages . *** This release of ABINIT is a beta release *** It is released in order for the developers to get further feedback from users, especially concerning the installation of ABINIT, related s...

Hi Jerkov, Good news : with ABINITv9.0.2, just announced today, the type of symmetry operations is given in the ANADDB log file (not in the main output). See an example of this at the end of this reply. This will help you a lot ! Concerning the fractional values of characters, you are perfectly righ...

Dear ABINIT users, ABINITv9.0.2 is available, see the Web page http://www.abinit.org/downloads/abinit-packages . *** This release of ABINIT is a beta release *** It is released in order for the developers to get feedback of users, especially concerning the installation of ABINIT, related scripts and...

Dear Shuyang, I am trying to add a new XC module. In my own code, I want to use subroutine fourdp() from m_fft.F90 to transfer a real space function fof to momentum space function fofg. You are welcome to do so. I have read the source code and found out fofr and fofg has the same dimension: nfft. I ...

Dear skyair, Although we know that electrons cannot be split, there is no problem mathematically to have fractional occupancies in density functional theory. Please, have a look at : - JP Perdew et al, Phys. Rev. Lett 49, 1691 (1982) - Gross et al Phys Rev A 37, 2809 (1988) There are many others ref...

Dear abiniters, It is with great pleasure that we invite you to attend the “Inaugural Symposium of the "Computational Materials Scholars Program of Excellence"” at the Skolkovo Institute of Science and Technology (Skoltech), Russia, on September 4-6, 2019. The conference will be followed b...

Dear ABINIT users, ABINITv8.10.3 is available... You will find it on the Web site, starting from m *** This release of ABINIT is a production version *** Compared to v8.10.2, about a dozen of fixes have been made, including a few asked by users on the forum. For the new features of v8.10 compared to...

Dear Zack,
At present (v8.10.2), PBE0, HSE06 (also 03) and B3LYP are available, but not CAM-B3LYP, sorry !
I had a look at the original article, it would be quite easy to implement it.
Perhaps this summer ...
Best wishes,
Xavier

Three PhD positions and one Postdoc position are available to work with Prof. Xavier Gonze (faculty.skoltech.ru/people/xaviergonze) at the Skolkovo Institute of Science and Technology (Skoltech) (www.skoltech.ru/en/about/) in Moscow, Russia. The knowledge of English is required, knowledge of Russian...

2 Postdoctoral positions are opening at the UCLouvain (Louvain-la-neuve, Belgium) and ULiège (Liège, Belgium). Ab initio study of large polarons (ALPS). The project focuses on the modifications of electronic structure and transport properties of materials due to electron-phonon interaction. This int...

Dear ABINIT users, ABINITv8.10.2 is available... You will find it on the Web site, starting from m *** This release of ABINIT is a production version *** Compared to v8.10.1, about a dozen of fixes have been made, including a few asked by users on the forum. For the new features of v8.10 compared to...

Strange ...
For ionmov=12, the algorithm has been corrected in the new v8.10, but no idea why ionmov=13 is not giving the proper temperature.
Is it dependent on the size of your system ?
Best,

Dear ABINIT users, ABINIT version 8.10.1 is available ... You will find it on the Web site, starting from m The documentation has been upgraded coherently. For the new features of v8.10 compared to v8.8, please, see the release notes, at m *** This release of ABINIT is a production version *** Enjoy...