Running Abinit

Python interfacing : Abipy ecosystem questions related to abipy and abiflows Other tools and postprocessing in ABINIT Posts related to MULTIBINIT, aTDEP, ANADDB, optics, cut3d, mrg* postprocessors, … Link to other codes External optional components of Abinit (BigDFT, Wannier90…) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo…) Many-body theory GW, Bethe-Salpeter, DMFT … Ground state Total energy, geometry optimization, DFT+U, spin… Response calculations DFPT : Phonons, electron-phonon, electric-field response, mechanical response, magnetic reponse…

Topic	Replies	Views	Activity
About the Running Abinit category Running Abinit	0	555	July 3, 2021
Hybrid Functional Calculation Ground state	2	40	August 13, 2026
How to obtain the band structure using hybrid functionals? Ground state	3	71	August 3, 2026
How to obtain the total energy from GW calculations for defect formation energies? Many-body theory	2	51	July 16, 2026
Confusion with phonon wave vectors in DFPT Ground state testing	2	68	June 30, 2026
PBE SOC calculations using HGH pseudopotentials Ground state	3	73	June 30, 2026
Possible symmetry error in full-DFPT nonlinear optical tensor for wurtzite ZnO Response calculations	2	106	June 23, 2026
Self Trapped Polaron Calculation Error with Optdriver 7 Response calculations	1	74	June 22, 2026
Obtaining both deep localized and shallow delocalized states of Be acceptor in GaN using ABINIT Ground state	1	45	June 18, 2026
Discrepancy in force constants spatial decay: Flexoelectric vs. Phonon DDBs Response calculations testing	8	185	May 21, 2026
Struggling with relaxation of PbS slab (triclinic unit cell) Ground state	3	111	May 1, 2026
SCF convergence failure using local exact exchange Ground state	0	60	April 29, 2026
DFPT phonon calculation in monolayers Response calculations	6	190	March 19, 2026
Tag for dipole correction in monolayers Ground state testing	1	75	February 11, 2026
Non-convergence issue in phonon calculations of monolayer HfS₂ when increasing ecut and ngkpt Many-body theory	2	149	February 6, 2026
Runtime error when using PAW: m_pawrhoij=>NetCDF: Name contains illegal characters Ground state	1	77	February 2, 2026
Printing dynamical matrix with LO-TO splitting Response calculations testing	5	127	January 27, 2026
Negative Phonon Frequency in EPH Calculation Response calculations	0	55	January 23, 2026
NaN/0-values in ANADDB for successful datasets Response calculations	3	93	January 23, 2026
Broadening of Raman Spectra at 0K and at Finite Temperature Link to other codes optic	0	56	January 21, 2026
DFPT - Positive phonon frequencies but negative A2F Response calculations	2	79	January 16, 2026
TiO2 hybrid functionals parallelism Ground state hybrid-functionals , parallelism	1	62	January 15, 2026
How to Perform Nudge Elastic Bands calculation Ground state	3	121	January 6, 2026
Dynamical matrix with LO-TO splitting Ground state	3	140	January 6, 2026
Electronic non-linear susceptibility Response calculations optic	1	145	December 21, 2025
How to generate ANADDB output for quadrupole tensor Other tools and postprocessing in ABINIT	0	52	December 21, 2025
Calculations for big systems Response calculations parallelism	4	195	December 1, 2025
Degeneracy breaking at Gamma point in cubic ZrO2 scGW calculations with PAW Many-body theory testing	2	102	December 1, 2025
STM charge density Ground state	2	92	November 28, 2025
Looking Error Message Explanation and guidances Ground state	1	81	November 28, 2025