ABINIT Discussion Forums

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 ====================================================...

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...

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...

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...

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...

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...

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...

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...

Dear ABINIT users, ABINIT version 8.2.2 is available ... You will find it on the Web site, starting from m *** This release of ABINIT is a production version *** In ABINIT v8.2.1 tar.gz, some files were lacking in order for the automatic tests to run. This has been fixed in ABINITv8.2.2 . Also some ...

Dear ABINIT users, ABINIT version 8.2.1 is available ... You will find it on the Web site, starting from m *** This release of ABINIT is a production version *** During the second part of last year, the ABINIT developer community has been quite busy because we have abandonned our (ten-year) bazaar v...

Dear Sabry, At present, it is not possible to compute the Gruneisen parameters as a 3DTE based on the DFPT within ABINIT. As you mention, it is a 3DTE, so there should be an expression within DFPT that allows to compute it from the derivatives with respect to atomic displacements and deformations of...

See https://school2017.abinit.org/ :

Abinit Hands-on 2017
A newcomer-oriented school to ab-initio nanoscience simulations
From Laptop to Supercomputers
January 30 - February 03 2017

As a complement, note that you have to give a number of sampling points that is proportional to the reciprocal length of your segments. In your band structure trf2_6.out1.eps (that you also sent me a few days ago) it is clear that your X and P points are not located correctly, because you have not p...

Dear Narges, Your diagnostic is correct : the LO-TO splitting is the origin of the strange behaviour that you see. However, note that the LO-TO splitting depend on the direction of the q wave vector. Apparently, your material is anisotropic in such a way that the LO-TO splitting along the Z-Gamma an...

Dear Teepanis Chachiyo, Well, usually the addition of new functionals in ABINIT is done through the LibXC library. Have you considered talking with the developers of this library ? If you want nevertheless to make a native implementation of your functional in ABINIT, here is the recipe : (1) You sho...

Dear all, The bug fix posted by Marc is OK for PAW, but introduces another bug for norm-conserving pseudos. Actually, Marc has introduced the correct bug fix in ABINITv8.0.8b, available (soon) on the abinit Web site. There are two lines to modify : if (dimenl2==hamk%natom .and.hamk%usepaw==1) then e...

Dear ABINIT users, ABINIT version 8.0.6 is available ... You will find it on the Web site, starting from m *** This release of ABINIT is a production version *** It is the first one of the v8 series. During the last year, new features were added to ABINIT, but also, the developers performed in-depth...

Suppress Fox ? Is it really replaced by psml ??

Dear ABINIT forum members, The UCLouvain has an open position (deadline November 27, 2014) for a Research Engineer position (= "Logisticien de recherche" in French), see the Web page m . The succesfull person : - will support the development , maintenance, quality control and support for d...

Please, see below, the announcement of the CECAM School on "Dynamical, dielectric and magnetic properties of solids with ABINIT" that will take place from May 12 to 16, 2014 at the Ecole Normale Supérieure of Lyon, France. Best wishes, Xavier, for the organizers (Razvan Caracas, Matthieu V...

Dear ABINIT users, ABINIT version 7.6.2 is available ... You will find it on the Web site, m *** This release of ABINIT is a production version *** Compared with v7.6.1, in v7.6.2 there are some bug fixes in the DMFT part, when used in parallel. Other fixes are also present, e.g. for specific platfo...

Welcome, Willie !
Helping with the forum would be great ...
Or do you intent to become an ABINIT developer ?
Xavier

International summer school on Computational Methods for Quantum Materials When: May 26 to June 6, 2014 Where: Sherbrooke, Qu&eacutebec, Canada link: m Numerical methods are playing a more and more prominent role in many of the forefront fields of research: Quantum magnetism, Quantum liquids, Bo...

Dear ABINIT users, After the v7.4.1 has been frozen (you can download it from the Web site), two bugs have been discovered and fixed in optics. They happen only when symmetries are used to complete the set of k points (kptopt/=3). Such problem was also present in all versions of optics, before v7.4....

The AbinitGUI is under active development. For practical purposes, and given the size of the packages (altogether, more than 60 MB as of August 2013), it has been decided not to deliver it with the main ABINIT package. Please, find below the adequate links ... ---------------------------------------...