# Latest

**URL:** https://discourse.abinit.org/latest.md

[Latest](https://discourse.abinit.org/latest.md) · [Categories](https://discourse.abinit.org/categories.md) · [Tags](https://discourse.abinit.org/tags.md)

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## [Welcome to Discourse](https://discourse.abinit.org/t/welcome-to-discourse/7)

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**Author:** [@system](https://discourse.abinit.org/u/system)\
**Replies:** 0\
**Last updated:** [July 3, 2021, 7:52am UTC](https://discourse.abinit.org/t/welcome-to-discourse/7 "2021-07-03T07:52:16Z")

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Welcome to the ABINIT discourse forum ! This forum is the place for discussion and exchange of information related to the build and usage of ABINIT, that might not be found in the ABINIT documentation. Also, some news a…

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## [ABINIT v10.8.3 production release](https://discourse.abinit.org/t/abinit-v10-8-3-production-release/3859)

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**Author:** [@gonze](https://discourse.abinit.org/u/gonze)\
**Replies:** 0\
**Last updated:** [August 17, 2026, 10:38am UTC](https://discourse.abinit.org/t/abinit-v10-8-3-production-release/3859 "2026-08-17T10:38:59Z")

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Dear ABINIT users, ABINITv10.8.3 is available, see the Web page \*\*\* This release of ABINIT is a production version \*\*\* ABINIT v10.8.3 is the first public release of v10.8. ABINIT v10.8 features : Constrained Densit…

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## [Hybrid Functional Calculation](https://discourse.abinit.org/t/hybrid-functional-calculation/3858)

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**Author:** [@sms](https://discourse.abinit.org/u/sms)\
**Replies:** 2\
**Last updated:** [August 13, 2026, 1:45pm UTC](https://discourse.abinit.org/t/hybrid-functional-calculation/3858 "2026-08-13T13:45:35Z")

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Hi, I need some suggestion for Hybrid functional calculation. Any model input would be a help and also some guideline on parallelization. My primary goal is to calculate the electronic band structure. Since, the LDA l…

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## [How to obtain the band structure using hybrid functionals?](https://discourse.abinit.org/t/how-to-obtain-the-band-structure-using-hybrid-functionals/3854)

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**Author:** [@jzwanzig](https://discourse.abinit.org/u/jzwanzig)\
**Replies:** 3\
**Last updated:** [August 3, 2026, 3:36pm UTC](https://discourse.abinit.org/t/how-to-obtain-the-band-structure-using-hybrid-functionals/3854 "2026-08-03T15:36:00Z")

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I’m repeating a question from some time ago that didn’t seem to have an answer. I can successfully do a GS calculation with a hybrid like HSE06, with occupied bands, but how does one compute a band structure this way? kp…

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## [Abinit speedrun tutorial](https://discourse.abinit.org/t/abinit-speedrun-tutorial/3855)

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**Author:** [@Antonius](https://discourse.abinit.org/u/Antonius)\
**Replies:** 0\
**Last updated:** [July 28, 2026, 8:47pm UTC](https://discourse.abinit.org/t/abinit-speedrun-tutorial/3855 "2026-07-28T20:47:59Z")

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Announcing the Abinit speedrun tutorial: a collection of python notebooks and python scripts to learn running Abinit calculations with AbiPy. This tutorial is for new Abinit users AND experienced users wanting to master…

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## [How to obtain the total energy from GW calculations for defect formation energies?](https://discourse.abinit.org/t/how-to-obtain-the-total-energy-from-gw-calculations-for-defect-formation-energies/3853)

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**Author:** [@jgleyzes](https://discourse.abinit.org/u/jgleyzes)\
**Replies:** 2\
**Last updated:** [July 16, 2026, 12:16pm UTC](https://discourse.abinit.org/t/how-to-obtain-the-total-energy-from-gw-calculations-for-defect-formation-energies/3853 "2026-07-16T12:16:53Z")

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Dear Abinit community, I am currently studying a Copper (Cu) impurity in a Silicon supercell using Abinit and Abipy. I have performed standard DFT calculations for different charge states (neutral, +1, -1). I have also …

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## [Confusion with phonon wave vectors in DFPT](https://discourse.abinit.org/t/confusion-with-phonon-wave-vectors-in-dfpt/3852)

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**Author:** [@Dom\_7](https://discourse.abinit.org/u/Dom_7)\
**Replies:** 2\
**Last updated:** [June 30, 2026, 9:22pm UTC](https://discourse.abinit.org/t/confusion-with-phonon-wave-vectors-in-dfpt/3852 "2026-06-30T21:22:52Z")

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Hi everyone, I am running phonon calculations at finite q-points. I noticed in the ABINIT output that the reciprocal lattice vectors are defined using the crystallographic convention, where \\mathbf{R}\_i \\cdot \\mathbf{G}…

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## [PBE SOC calculations using HGH pseudopotentials](https://discourse.abinit.org/t/pbe-soc-calculations-using-hgh-pseudopotentials/3840)

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**Author:** [@Bibek\_Samal](https://discourse.abinit.org/u/Bibek_Samal)\
**Replies:** 3\
**Last updated:** [June 30, 2026, 9:29am UTC](https://discourse.abinit.org/t/pbe-soc-calculations-using-hgh-pseudopotentials/3840 "2026-06-30T09:29:24Z")

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Dear all, I am calculating spin–orbit (SO) splitting for bulk ZnS in both wurtzite (WUR) and zinc blende (ZB) structures using HGH pseudopotentials. The reference all-electron SO splittings are: WUR: 0.032 eV ZB: 0.0…

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## [Problem building 10.6.7](https://discourse.abinit.org/t/problem-building-10-6-7/3851)

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**Author:** [@iangay](https://discourse.abinit.org/u/iangay)\
**Replies:** 12\
**Last updated:** [June 24, 2026, 7:32pm UTC](https://discourse.abinit.org/t/problem-building-10-6-7/3851 "2026-06-24T19:32:54Z")

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On typing ./configure, with no .ac9 file present, I get ±-----------------------------------------------------------------+ | Your environment does not provide mandatory libraries, | | but we can build them…

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## [Possible symmetry error in full-DFPT nonlinear optical tensor for wurtzite ZnO](https://discourse.abinit.org/t/possible-symmetry-error-in-full-dfpt-nonlinear-optical-tensor-for-wurtzite-zno/3821)

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**Author:** [@johnk](https://discourse.abinit.org/u/johnk)\
**Replies:** 2\
**Last updated:** [June 23, 2026, 3:45pm UTC](https://discourse.abinit.org/t/possible-symmetry-error-in-full-dfpt-nonlinear-optical-tensor-for-wurtzite-zno/3821 "2026-06-23T15:45:05Z")

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Possible symmetry error in full-DFPT nonlinear optical tensor for wurtzite ZnO, ABINIT 10.6.5 I am using ABINIT 10.6.5 to calculate Raman tensors and the electro-optic / nonlinear optical correction for wurtzite ZnO. I …

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## [Self Trapped Polaron Calculation Error with Optdriver 7](https://discourse.abinit.org/t/self-trapped-polaron-calculation-error-with-optdriver-7/3798)

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**Author:** [@sms](https://discourse.abinit.org/u/sms)\
**Replies:** 1\
**Last updated:** [June 22, 2026, 2:53pm UTC](https://discourse.abinit.org/t/self-trapped-polaron-calculation-error-with-optdriver-7/3798 "2026-06-22T14:53:51Z")

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Hi, I was trying to perform the Self-trapped polaron tutorial from the available tutorial. Previous Ground State and DFPT calculations worked well but while doing computation of a small hole polaron on 3x3x3, 4x4x4, 5x5x…

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## [Psi-k young researcher awards - deadline 15 July 2026](https://discourse.abinit.org/t/psi-k-young-researcher-awards-deadline-15-july-2026/3849)

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**Author:** [@mverstra](https://discourse.abinit.org/u/mverstra)\
**Replies:** 0\
**Last updated:** [June 19, 2026, 2:14pm UTC](https://discourse.abinit.org/t/psi-k-young-researcher-awards-deadline-15-july-2026/3849 "2026-06-19T14:14:53Z")

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Dear abinit community, Every year the Psi-k network delivers two awards for young researchers in electronic structure calculations of materials. Please nominate your students and colleagues! This is an excellent occasio…

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## [Obtaining both deep localized and shallow delocalized states of Be acceptor in GaN using ABINIT](https://discourse.abinit.org/t/obtaining-both-deep-localized-and-shallow-delocalized-states-of-be-acceptor-in-gan-using-abinit/3843)

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**Author:** [@abillah](https://discourse.abinit.org/u/abillah)\
**Replies:** 1\
**Last updated:** [June 18, 2026, 7:07pm UTC](https://discourse.abinit.org/t/obtaining-both-deep-localized-and-shallow-delocalized-states-of-be-acceptor-in-gan-using-abinit/3843 "2026-06-18T19:07:35Z")

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Koopmans-tuned Heyd-Scuseria-Ernzerhof hybrid functional calculations of acceptors in GaN.pdf (3.0 MB) Hello all! In the paper I attached, they are doing VASP HSE hybrid functional calculations to obtain both deep loca…

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## [Compiling with oneAPI compilers](https://discourse.abinit.org/t/compiling-with-oneapi-compilers/3810)

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**Author:** [@corentin.morice](https://discourse.abinit.org/u/corentin.morice)\
**Replies:** 2\
**Last updated:** [June 11, 2026, 8:55am UTC](https://discourse.abinit.org/t/compiling-with-oneapi-compilers/3810 "2026-06-11T08:55:22Z")

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Hi all, I am trying to compile Abinit with oneAPI compilers 2025, and am getting the following error during configuration: checking whether the MPI C API works... yes checking whether the MPI C environment works... yes…

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## [Postdoctoral position on "Diamond-based photovoltaics for advanced sustainable energy"](https://discourse.abinit.org/t/postdoctoral-position-on-diamond-based-photovoltaics-for-advanced-sustainable-energy/3836)

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**Author:** [@antonio](https://discourse.abinit.org/u/antonio)\
**Replies:** 0\
**Last updated:** [June 9, 2026, 7:55am UTC](https://discourse.abinit.org/t/postdoctoral-position-on-diamond-based-photovoltaics-for-advanced-sustainable-energy/3836 "2026-06-09T07:55:58Z")

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Deadline: August the 31st, 2026 Job description Applications are invited for postdoctoral researcher in the Advanced Materials Group (Department of Control Engineering, Faculty of Electrical Engineering, Czech Technica…

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## [Discrepancy in force constants spatial decay: Flexoelectric vs. Phonon DDBs](https://discourse.abinit.org/t/discrepancy-in-force-constants-spatial-decay-flexoelectric-vs-phonon-ddbs/3818)

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**Author:** [@Dom\_7](https://discourse.abinit.org/u/Dom_7)\
**Replies:** 8\
**Last updated:** [May 21, 2026, 8:11am UTC](https://discourse.abinit.org/t/discrepancy-in-force-constants-spatial-decay-flexoelectric-vs-phonon-ddbs/3818 "2026-05-21T08:11:49Z")

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Hi everyone, I am analyzing the spatial decay of longitudinal interatomic force constants (IFCs) using the abipy package, via the ifc.plot\_longitudinal\_ifc() function. I have observed a severe truncation in the real-spa…

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## [ABINIT v10.6.7 production release](https://discourse.abinit.org/t/abinit-v10-6-7-production-release/3817)

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**Author:** [@gonze](https://discourse.abinit.org/u/gonze)\
**Replies:** 0\
**Last updated:** [May 9, 2026, 8:05pm UTC](https://discourse.abinit.org/t/abinit-v10-6-7-production-release/3817 "2026-05-09T20:05:47Z")

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Dear ABINIT users, ABINITv10.6.7 is available, see the Web page \*\*\* This release of ABINIT is a production version \*\*\* With respect to ABINITv10.6.5 : miscellaneous bug fixes, for the compilation, for GPUs, for the …

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## [Struggling with relaxation of PbS slab (triclinic unit cell)](https://discourse.abinit.org/t/struggling-with-relaxation-of-pbs-slab-triclinic-unit-cell/3812)

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**Author:** [@rkobyluck](https://discourse.abinit.org/u/rkobyluck)\
**Replies:** 3\
**Last updated:** [May 1, 2026, 9:55am UTC](https://discourse.abinit.org/t/struggling-with-relaxation-of-pbs-slab-triclinic-unit-cell/3812 "2026-05-01T09:55:22Z")

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Hi I have been struggling to get this run to converge. There is vacuum in the y \[0 1 0\] direction. The unit cell is triclinic. It seems like the following is working now though, thoughts? acell 7.31929 42.88705 4.22579…

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## [SCF convergence failure using local exact exchange](https://discourse.abinit.org/t/scf-convergence-failure-using-local-exact-exchange/3816)

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**Author:** [@cpromao](https://discourse.abinit.org/u/cpromao)\
**Replies:** 0\
**Last updated:** [April 29, 2026, 9:53am UTC](https://discourse.abinit.org/t/scf-convergence-failure-using-local-exact-exchange/3816 "2026-04-29T09:53:13Z")

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When running a calculation on a large system (864 bands) using local exact exchange (useexexch 1), I get consistent SCF convergence failures, as the total energy diverges to ca. -1e5 (see attached). I am able to run the …

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## [Marie Skłodowska-Curie Actions co-funded PhD fellowship on “High-Velocity Dust Impacts on Tungsten Plasma-Facing Materials: A Predictive Multi-Scale Modeling Framework with Experimental Validation”](https://discourse.abinit.org/t/marie-sklodowska-curie-actions-co-funded-phd-fellowship-on-high-velocity-dust-impacts-on-tungsten-plasma-facing-materials-a-predictive-multi-scale-modeling-framework-with-experimental-validation/3815)

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**Author:** [@antonio](https://discourse.abinit.org/u/antonio)\
**Replies:** 0\
**Last updated:** [April 12, 2026, 11:21am UTC](https://discourse.abinit.org/t/marie-sklodowska-curie-actions-co-funded-phd-fellowship-on-high-velocity-dust-impacts-on-tungsten-plasma-facing-materials-a-predictive-multi-scale-modeling-framework-with-experimental-validation/3815 "2026-04-12T11:21:12Z")

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Deadline: May the 31st, 2026 Job description Applications are invited for PhD students in the Advanced Materials Group (Department of Control Engineering, Faculty of Electrical Engineering, Czech Technical University i…

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## [Marie Skłodowska-Curie Actions co-funded PhD fellowship on “Diamond-based photovoltaics for advanced sustainable energy”](https://discourse.abinit.org/t/marie-sklodowska-curie-actions-co-funded-phd-fellowship-on-diamond-based-photovoltaics-for-advanced-sustainable-energy/3814)

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**Author:** [@antonio](https://discourse.abinit.org/u/antonio)\
**Replies:** 0\
**Last updated:** [April 12, 2026, 11:12am UTC](https://discourse.abinit.org/t/marie-sklodowska-curie-actions-co-funded-phd-fellowship-on-diamond-based-photovoltaics-for-advanced-sustainable-energy/3814 "2026-04-12T11:12:41Z")

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Deadline: May the 31st, 2026 Job description Applications are invited for PhD students in the Advanced Materials Group (Department of Control Engineering, Faculty of Electrical Engineering, Czech Technical University i…

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## [Fallback libraries for ABINIT 10.6.3 (abinit-fallbacks-10.2.tar.gz)](https://discourse.abinit.org/t/fallback-libraries-for-abinit-10-6-3-abinit-fallbacks-10-2-tar-gz/3809)

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**Author:** [@shima123](https://discourse.abinit.org/u/shima123)\
**Replies:** 1\
**Last updated:** [March 23, 2026, 2:29pm UTC](https://discourse.abinit.org/t/fallback-libraries-for-abinit-10-6-3-abinit-fallbacks-10-2-tar-gz/3809 "2026-03-23T14:29:12Z")

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Hello, I am trying to install ABINIT 10.6.3 with fallbacks in order to enable the LibXC and Wannier90 libraries. After running configure and starting the compilation, I noticed that inside the fallbacks directory there…

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## [DFPT phonon calculation in monolayers](https://discourse.abinit.org/t/dfpt-phonon-calculation-in-monolayers/3808)

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**Author:** [@Dom\_7](https://discourse.abinit.org/u/Dom_7)\
**Replies:** 6\
**Last updated:** [March 19, 2026, 6:59pm UTC](https://discourse.abinit.org/t/dfpt-phonon-calculation-in-monolayers/3808 "2026-03-19T18:59:58Z")

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Hi everyone, I am trying to do phonon calculation in a STO monolayer. I initially relaxed the cell by fixing the direction along the vacuum, optcell=9 and used the relaxed coordinates for the phonon calculations. This …

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## [ABINIT v10.6.5 production release](https://discourse.abinit.org/t/abinit-v10-6-5-production-release/3811)

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**Author:** [@gonze](https://discourse.abinit.org/u/gonze)\
**Replies:** 0\
**Last updated:** [March 17, 2026, 3:50pm UTC](https://discourse.abinit.org/t/abinit-v10-6-5-production-release/3811 "2026-03-17T15:50:48Z")

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Dear ABINIT users, ABINITv10.6.5 is available, see the Web page Releases · abinit/abinit · GitHub . \*\*\* This release of ABINIT is a production version \*\*\* With respect to ABINITv10.6.3 : decrease the size of the packa…

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## [Tag for dipole correction in monolayers](https://discourse.abinit.org/t/tag-for-dipole-correction-in-monolayers/3806)

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**Author:** [@Dom\_7](https://discourse.abinit.org/u/Dom_7)\
**Replies:** 1\
**Last updated:** [February 11, 2026, 2:30am UTC](https://discourse.abinit.org/t/tag-for-dipole-correction-in-monolayers/3806 "2026-02-11T02:30:43Z")

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Hi everyone, Is there a tag in ABINIT to account for the dipole corrections along the elongated axis in studying monolayers/2D materials? I am looking to do something analogous to what VASP does with the tags LDIPOL, D…

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## [Access to a older version of Abinit](https://discourse.abinit.org/t/access-to-a-older-version-of-abinit/3800)

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**Author:** [@brunosamp](https://discourse.abinit.org/u/brunosamp)\
**Replies:** 2\
**Last updated:** [February 10, 2026, 6:47pm UTC](https://discourse.abinit.org/t/access-to-a-older-version-of-abinit/3800 "2026-02-10T18:47:17Z")

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I need to use, for my project, a modified version of Abinit made by the Emily carter group, called Abinit embedding GitHub - EACcodes/AbinitEmbedding: Modifications to the ABINIT code for embedding simulations . Basicall…

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## [ABINIT v10.6.3 production release](https://discourse.abinit.org/t/abinit-v10-6-3-production-release/3807)

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**Author:** [@gonze](https://discourse.abinit.org/u/gonze)\
**Replies:** 0\
**Last updated:** [February 9, 2026, 4:29pm UTC](https://discourse.abinit.org/t/abinit-v10-6-3-production-release/3807 "2026-02-09T16:29:14Z")

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Dear ABINIT users, ABINITv10.6.3 is available, see the Web page https://github.com/abinit/abinit/releases . \*\*\* This release of ABINIT is a production version \*\*\* ABINIT v10.6.3 is the first release of v10.6. It featu…

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## [Non-convergence issue in phonon calculations of monolayer HfS₂ when increasing ecut and ngkpt](https://discourse.abinit.org/t/non-convergence-issue-in-phonon-calculations-of-monolayer-hfs-when-increasing-ecut-and-ngkpt/3779)

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**Author:** [@khadir](https://discourse.abinit.org/u/khadir)\
**Replies:** 2\
**Last updated:** [February 6, 2026, 5:00pm UTC](https://discourse.abinit.org/t/non-convergence-issue-in-phonon-calculations-of-monolayer-hfs-when-increasing-ecut-and-ngkpt/3779 "2026-02-06T17:00:15Z")

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Dear Abinit developers and users, I am performing phonon calculations for a monolayer HfS₂ system using ABINIT, and I am facing a convergence issue that I cannot resolve. When I use low (experimental) values for ecut a…

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## [Runtime error when using PAW: m\_pawrhoij=\>NetCDF: Name contains illegal characters](https://discourse.abinit.org/t/runtime-error-when-using-paw-m-pawrhoij-netcdf-name-contains-illegal-characters/3799)

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**Author:** [@myrta](https://discourse.abinit.org/u/myrta)\
**Replies:** 1\
**Last updated:** [February 2, 2026, 12:11pm UTC](https://discourse.abinit.org/t/runtime-error-when-using-paw-m-pawrhoij-netcdf-name-contains-illegal-characters/3799 "2026-02-02T12:11:27Z")

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Hello, I am running abinit10.4.7 on an Optiplex. I compliled the code and ran a few GS calculations with NC pseudopotentials wihtout issues. However when trying to run the PAW tutorial I got the following runtime error …

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## [Printing dynamical matrix with LO-TO splitting](https://discourse.abinit.org/t/printing-dynamical-matrix-with-lo-to-splitting/3796)

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**Author:** [@Dom\_7](https://discourse.abinit.org/u/Dom_7)\
**Replies:** 5\
**Last updated:** [January 27, 2026, 8:32pm UTC](https://discourse.abinit.org/t/printing-dynamical-matrix-with-lo-to-splitting/3796 "2026-01-27T20:32:05Z")

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Hi everyone, I am trying to look at the dynamical matrix in the DFPT Gamma point calculation with LO-TO splitting. The output printed in the .abo file is the dynamical matrix with no LO-TO splitting. Is there a way to g…

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