Search found 128 matches

by gonze
Sat May 01, 2021 5:22 pm
Forum: News & Announcements
Topic: Registration Abinit User-developer interaction June 1 and 4, 2021
Replies: 0
Views: 765

Registration Abinit User-developer interaction June 1 and 4, 2021

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 ...
by gonze
Sat May 01, 2021 5:14 pm
Forum: News & Announcements
Topic: ABINITv9.4.2 production release.
Replies: 0
Views: 569

ABINITv9.4.2 production release.

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...
by gonze
Wed Mar 31, 2021 9:44 pm
Forum: News & Announcements
Topic: Abinit User-developer interaction "save-the-date" June 1 and 4, 2021
Replies: 0
Views: 805

Abinit User-developer interaction "save-the-date" June 1 and 4, 2021

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 ...
by gonze
Wed Mar 31, 2021 9:41 pm
Forum: News & Announcements
Topic: ABINITv9.4.1 production release.
Replies: 0
Views: 713

ABINITv9.4.1 production release.

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,...
by gonze
Fri Feb 26, 2021 1:32 pm
Forum: News & Announcements
Topic: ABINIT v9.4.0 Production release
Replies: 0
Views: 1394

ABINIT v9.4.0 Production release

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...
by gonze
Thu Dec 24, 2020 5:00 pm
Forum: Input file
Topic: extremely large forces outputted by abinit for the equilibrium structure
Replies: 1
Views: 414

Re: extremely large forces outputted by abinit for the equilibrium structure

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...
by gonze
Wed Nov 11, 2020 2:25 pm
Forum: News & Announcements
Topic: ABINIT v9.2.2 Production release
Replies: 0
Views: 2506

ABINIT v9.2.2 Production release

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...
by gonze
Sun Oct 25, 2020 7:06 am
Forum: Input file
Topic: How to perform Delta SCF calculations using ABINIT? [SOLVED]
Replies: 10
Views: 1701

Re: How to perform Delta SCF calculations using ABINIT? [SOLVED]

Dear Bo, I think that there is a typo in your input file: "occu" should be replaced be "occ" .
by gonze
Fri Oct 16, 2020 7:03 pm
Forum: Input file
Topic: 9.2.1 scf error: Attempting to invert real(8) 3x3 array
Replies: 5
Views: 873

Re: 9.2.1 scf error: Attempting to invert real(8) 3x3 array

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....
by gonze
Fri Oct 02, 2020 6:09 am
Forum: News & Announcements
Topic: ABINIT v9.2.1 Production release
Replies: 0
Views: 2698

ABINIT v9.2.1 Production release

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 ...
by gonze
Mon Jun 22, 2020 5:19 pm
Forum: Jobs and Other Announcements
Topic: One PhD position related to ABINIT
Replies: 0
Views: 3815

One PhD position related to ABINIT

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 ...
by gonze
Mon May 18, 2020 10:23 am
Forum: News & Announcements
Topic: ABINIT v9.0.4 beta release
Replies: 0
Views: 4193

ABINIT v9.0.4 beta release

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...
by gonze
Wed Apr 22, 2020 10:09 am
Forum: News & Announcements
Topic: ABINIT v9.0.3 beta release
Replies: 0
Views: 3720

ABINIT v9.0.3 beta release

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...
by gonze
Mon Mar 30, 2020 4:25 pm
Forum: Response calculations
Topic: symmetry of phonon modes
Replies: 17
Views: 31799

Re: symmetry of phonon modes

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...
by gonze
Mon Mar 30, 2020 2:43 pm
Forum: News & Announcements
Topic: ABINIT v9.0.2 beta release
Replies: 0
Views: 3797

ABINIT v9.0.2 beta release

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...
by gonze
Thu Dec 19, 2019 9:38 pm
Forum: Testing and Documentation
Topic: how to use m_FFT module
Replies: 1
Views: 785

Re: how to use m_FFT module

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 ...
by gonze
Wed Aug 21, 2019 2:51 pm
Forum: Input file
Topic: The understanding of `occ` variable
Replies: 1
Views: 683

Re: The understanding of `occ` variable

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...
by gonze
Tue Jul 09, 2019 7:29 am
Forum: Jobs and Other Announcements
Topic: Skoltech Symposium & School 4-8 Sept 2019 (with ABINIT)
Replies: 0
Views: 1502

Skoltech Symposium & School 4-8 Sept 2019 (with ABINIT)

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...
by gonze
Tue Jun 25, 2019 11:59 am
Forum: News & Announcements
Topic: ABINITv8.10.3 Production release
Replies: 0
Views: 5456

ABINITv8.10.3 Production release

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...
by gonze
Mon Jun 17, 2019 12:15 pm
Forum: Ground state
Topic: use of CAM-B3lyp via Libxc
Replies: 2
Views: 1112

Re: use of CAM-B3lyp via Libxc

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
by gonze
Wed Apr 10, 2019 4:43 pm
Forum: Jobs and Other Announcements
Topic: 3 PhD and 1 postdoctoral positions related to ABINIT
Replies: 0
Views: 1536

3 PhD and 1 postdoctoral positions related to ABINIT

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...
by gonze
Wed Mar 27, 2019 8:29 pm
Forum: Jobs and Other Announcements
Topic: Two postdoc positions related to ABINIT
Replies: 0
Views: 1319

Two postdoc positions related to ABINIT

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...
by gonze
Thu Jan 17, 2019 6:55 pm
Forum: News & Announcements
Topic: ABINITv8.10.2 Production release
Replies: 0
Views: 5626

ABINITv8.10.2 Production release

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...
by gonze
Sun Oct 28, 2018 11:59 am
Forum: Advanced user interfaces
Topic: MD temperature higher than target setting
Replies: 1
Views: 1252

Re: MD temperature higher than target setting

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,
by gonze
Tue Oct 16, 2018 6:35 pm
Forum: News & Announcements
Topic: ABINITv8.10.1 Production release
Replies: 0
Views: 5628

ABINITv8.10.1 Production release

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...