Search found 120 matches

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: 111

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: 630

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: 1117

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: 2547

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: 2269

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: 15
Views: 8083

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: 2433

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: 357

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: 326

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: 768

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: 4035

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: 584

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: 783

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: 594

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: 4210

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: 823

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: 4381

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...
by gonze
Thu Jun 21, 2018 10:05 am
Forum: News & Announcements
Topic: ABINITv8.8.3 Production release (hotfixes)
Replies: 0
Views: 5380

ABINITv8.8.3 Production release (hotfixes)

Dear ABINIT users, ABINITv8.8.3 is available, see the Web page m . *** This release of ABINIT is a production version *** From ABINIT v8.8.2 to ABINIT v8.8.3, most of minor problems with the GNU 8.1 compiler have been eliminated. Have fun ! Xavier ====================================================...
by gonze
Sat May 26, 2018 6:33 am
Forum: News & Announcements
Topic: ABINITv8.8.2 Production release
Replies: 0
Views: 4564

ABINITv8.8.2 Production release

Dear ABINIT users, ABINIT version 8.8.2 is available ... You will find it on the Web site, starting from m *** This release of ABINIT is a production version *** From ABINIT v8.8.1 to ABINIT v8.8.2, most of the minor problems with the Intel 18.0 compiler have been eliminated. By the way, more than 1...
by gonze
Fri Feb 09, 2018 4:59 pm
Forum: Input file
Topic: Alchemical pseudopotential
Replies: 8
Views: 1389

Re: Alchemical pseudopotential

Dear Azier and Eric, The SOC should not be a problem per se. I think Eric is right to suggest to switch to the pseudo-dojo and make a try. Still, the problem might simply be that the VCA does not work in your material for this pair of atoms (Ir and Pt), despite them being close in the periodic table...
by gonze
Mon Nov 06, 2017 9:48 pm
Forum: News & Announcements
Topic: ABINITv8.6.1 Production release
Replies: 0
Views: 5083

ABINITv8.6.1 Production release

Dear ABINIT users, ABINIT version 8.6.1 is available ... You will find it on the Web site, starting from m *** This release of ABINIT is a production version *** Enjoy ! Xavier ====================================================== For the new features of v8.6 compared to v8.4, please, see the relea...
by gonze
Wed Sep 20, 2017 1:54 pm
Forum: News & Announcements
Topic: ABINIT v8.4.4 Hotfixes and more ...
Replies: 0
Views: 4996

ABINIT v8.4.4 Hotfixes and more ...

Dear ABINIT users, ABINITv8.4.4 is available, see the Web page m *** This release of ABINIT is a production version *** This version goes a bit beyond fixes, as the support of Libxc 3.0 has been activated (Libxc 2.2 can still be used), support of ELPA 2016 and 2017 activated, and the version of Atom...
by gonze
Mon Aug 14, 2017 8:16 am
Forum: News & Announcements
Topic: ABINIT v8.4.3 Hotfixes
Replies: 0
Views: 4870

ABINIT v8.4.3 Hotfixes

Dear ABINIT users, ABINITv8.4.3 is available, see the Web page m . *** This release of ABINIT is a production version *** The following fixes have been made with respect to v8.4.2, among others : when nspinor=2 and nspden=1 (so, non-magnetic system, but with spin-orbit), fix LDA+U as well as local e...
by gonze
Mon Jun 05, 2017 11:22 am
Forum: News & Announcements
Topic: ABINIT v8.4.1 Production release
Replies: 0
Views: 5027

ABINIT v8.4.1 Production release

Dear ABINIT users, ABINITv8.4.1 is available, see the Web page m . *** This release of ABINIT is a production version *** For the new features of v8.4 compared to v8.2, please, see the release notes at m Please, read the Installation notes at m For the list of contributors, see the above-mentioned r...
by gonze
Sun May 07, 2017 6:58 am
Forum: News & Announcements
Topic: ABINIT v8.2.3 Production release
Replies: 0
Views: 5008

ABINIT v8.2.3 Production release

Dear ABINIT users, ABINITv8.2.3 is available, see the Web page m . With respect to v8.2.2, minor bugs have been fixed, DFT-D3 works with revPBE and PBE0, and also erroneous links have been corrected. *** This release of ABINIT is a production version *** For the new features of v8.2 compared to v8.0...