# Running Abinit

**URL:** https://discourse.abinit.org/c/running-abinit/8.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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## [About the Running Abinit category](https://discourse.abinit.org/t/about-the-running-abinit-category/14)

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**Author:** [@system](https://discourse.abinit.org/u/system)\
**Replies:** 0

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Choose the relevant subcategory for your posts concerning Abinit runs

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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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## [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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## [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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## [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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## [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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## [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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## [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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## [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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## [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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## [Negative Phonon Frequency in EPH Calculation](https://discourse.abinit.org/t/negative-phonon-frequency-in-eph-calculation/3797)

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**Author:** [@sms](https://discourse.abinit.org/u/sms)\
**Replies:** 0\
**Last updated:** [January 23, 2026, 8:20pm UTC](https://discourse.abinit.org/t/negative-phonon-frequency-in-eph-calculation/3797 "2026-01-23T20:20:10Z")

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Hi, I am performing a calculation following the EPH\_Legacy tutorial available in this link. My material is a Pna2\_1 structure, and during the calculation I am using Pseudodojo pseudopotential. In my DFPT calculation the…

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## [NaN/0-values in ANADDB for successful datasets](https://discourse.abinit.org/t/nan-0-values-in-anaddb-for-successful-datasets/3794)

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**Author:** [@William](https://discourse.abinit.org/u/William)\
**Replies:** 3\
**Last updated:** [January 23, 2026, 12:31pm UTC](https://discourse.abinit.org/t/nan-0-values-in-anaddb-for-successful-datasets/3794 "2026-01-23T12:31:09Z")

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Hello reader, I recently stumbled upon an issue that I have tried to tackle for over 2 weeks now but I don’t see the issue. I’m running three datasets which I have performed using the legacy ephon workflow: delta\_delt…

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## [Broadening of Raman Spectra at 0K and at Finite Temperature](https://discourse.abinit.org/t/broadening-of-raman-spectra-at-0k-and-at-finite-temperature/3795)

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**Author:** [@sms](https://discourse.abinit.org/u/sms)\
**Replies:** 0\
**Last updated:** [January 21, 2026, 8:45pm UTC](https://discourse.abinit.org/t/broadening-of-raman-spectra-at-0k-and-at-finite-temperature/3795 "2026-01-21T20:45:16Z")

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Hi, I was calculating for my material using the 2n+1 theorem, following the tutorial available at “Electronic non-linear susceptibility, non-resonant Raman tensor, electro-optic effect” Abinit web-page. Specifically say…

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## [DFPT - Positive phonon frequencies but negative A2F](https://discourse.abinit.org/t/dfpt-positive-phonon-frequencies-but-negative-a2f/3793)

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**Author:** [@William](https://discourse.abinit.org/u/William)\
**Replies:** 2\
**Last updated:** [January 16, 2026, 10:48am UTC](https://discourse.abinit.org/t/dfpt-positive-phonon-frequencies-but-negative-a2f/3793 "2026-01-16T10:48:35Z")

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Dear reader, I’m performing DFPT calculations on a structure for which I get positive phonon energies/frequencies for all atoms, all perturbation directions and across the irreducible BZ. However, during the calculation…

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## [TiO2 hybrid functionals parallelism](https://discourse.abinit.org/t/tio2-hybrid-functionals-parallelism/3792)

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**Author:** [@cmlyons6](https://discourse.abinit.org/u/cmlyons6)\
**Replies:** 1\
**Last updated:** [January 15, 2026, 2:00pm UTC](https://discourse.abinit.org/t/tio2-hybrid-functionals-parallelism/3792 "2026-01-15T14:00:16Z")

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Dear Abinit community I have been running into an issue in using parallelism and hybrid functional calculations. I have attached the .abi file that I am currently using. I have read the wiki about using hybrid functional…

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## [How to Perform Nudge Elastic Bands calculation](https://discourse.abinit.org/t/how-to-perform-nudge-elastic-bands-calculation/3791)

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**Author:** [@sms](https://discourse.abinit.org/u/sms)\
**Replies:** 3\
**Last updated:** [January 6, 2026, 8:04pm UTC](https://discourse.abinit.org/t/how-to-perform-nudge-elastic-bands-calculation/3791 "2026-01-06T20:04:59Z")

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Hi, I want to obtain possible different structure between two different structures of minimum energies using Nudge Elastic Band theory. Can someone share any tutorial on that how to perform these calculations with some …

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## [Dynamical matrix with LO-TO splitting](https://discourse.abinit.org/t/dynamical-matrix-with-lo-to-splitting/3772)

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**Author:** [@Dom\_7](https://discourse.abinit.org/u/Dom_7)\
**Replies:** 3\
**Last updated:** [January 6, 2026, 6:40pm UTC](https://discourse.abinit.org/t/dynamical-matrix-with-lo-to-splitting/3772 "2026-01-06T18:40:09Z")

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Hi all, I was following the ABINIT DFPT-1 tutorial and is having some doubts. Once we turn on the electric field to get the LO-TO splitting at Gamma point, is the dynamical matrix listed above the phonon frequency incl…

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## [Electronic non-linear susceptibility](https://discourse.abinit.org/t/electronic-non-linear-susceptibility/3789)

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**Author:** [@asd1314](https://discourse.abinit.org/u/asd1314)\
**Replies:** 1\
**Last updated:** [December 21, 2025, 6:08pm UTC](https://discourse.abinit.org/t/electronic-non-linear-susceptibility/3789 "2025-12-21T18:08:55Z")

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Hello everyone, I am new to ABINIT and I am trying to calculate the nonlinear optical coefficients of a crystal. By following the examples in Static non-linear properties, I was able to successfully run the tutorial ser…

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## [How to generate ANADDB output for quadrupole tensor](https://discourse.abinit.org/t/how-to-generate-anaddb-output-for-quadrupole-tensor/3790)

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**Author:** [@Zimmi\_Singh](https://discourse.abinit.org/u/Zimmi_Singh)\
**Replies:** 0\
**Last updated:** [December 21, 2025, 12:43pm UTC](https://discourse.abinit.org/t/how-to-generate-anaddb-output-for-quadrupole-tensor/3790 "2025-12-21T12:43:51Z")

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I am a beginner, working on electron–phonon–limited mobility calculations in Perturbo for a 2D MoS₂ monolayer, using ABINIT v10.2.5. Current status DFPT calculations completed successfully Individual DDBs merged us…

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## [Calculations for big systems](https://discourse.abinit.org/t/calculations-for-big-systems/3781)

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**Author:** [@anhhv](https://discourse.abinit.org/u/anhhv)\
**Replies:** 4\
**Last updated:** [December 1, 2025, 6:08pm UTC](https://discourse.abinit.org/t/calculations-for-big-systems/3781 "2025-12-01T18:08:42Z")

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Dear Abinit community, I wonder how big a system ABINIT can handle for both ground state and perturbations. Can you give me some tips plus parallelization strategies for big systems (\> 50 atoms)? Thanks, Viet-Anh

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## [Degeneracy breaking at Gamma point in cubic ZrO2 scGW calculations with PAW](https://discourse.abinit.org/t/degeneracy-breaking-at-gamma-point-in-cubic-zro2-scgw-calculations-with-paw/3780)

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**Author:** [@Dilson](https://discourse.abinit.org/u/Dilson)\
**Replies:** 2\
**Last updated:** [December 1, 2025, 2:29pm UTC](https://discourse.abinit.org/t/degeneracy-breaking-at-gamma-point-in-cubic-zro2-scgw-calculations-with-paw/3780 "2025-12-01T14:29:25Z")

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Dear moderators, I am trying to perform GW calculations in cubic ZrO2 system (space group n°225). I am using both, NCPP and PAW data sets from Pseudo-Dojo (particularly NC SR ONCVPSP v0.4.1 and PAW JTH v1.1 with XC=PBE …

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## [STM charge density](https://discourse.abinit.org/t/stm-charge-density/3778)

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**Author:** [@rajeshatpsi](https://discourse.abinit.org/u/rajeshatpsi)\
**Replies:** 2\
**Last updated:** [November 28, 2025, 5:28pm UTC](https://discourse.abinit.org/t/stm-charge-density/3778 "2025-11-28T17:28:47Z")

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Hi, I was trying to run this tutorial https://docs.abinit.org/tests/v4/Input/t46.abi regarding stm charge density of Al. It gives an error for dataset4 saying: chkint\_prt: ERROR - The value of the input variable prtst…

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## [Looking Error Message Explanation and guidances](https://discourse.abinit.org/t/looking-error-message-explanation-and-guidances/3776)

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**Author:** [@sms](https://discourse.abinit.org/u/sms)\
**Replies:** 1\
**Last updated:** [November 28, 2025, 9:38am UTC](https://discourse.abinit.org/t/looking-error-message-explanation-and-guidances/3776 "2025-11-28T09:38:38Z")

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Hi! I am trying to perform relaxation calculations in two different systems one containing 16 atoms another with 56 atoms in a cell. With the same set of parameters previously my calculations worked, but this time I am …

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