# Other tools and postprocessing in ABINIT

**URL:** https://discourse.abinit.org/c/running-abinit/other-tools-and-postprocessing-in-abinit/14.md

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## [Moderators : Louis Bastogne & Xavier Gonze @gonze](https://discourse.abinit.org/t/moderators-louis-bastogne-xavier-gonze-gonze/2928)

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**Author:** [@gonze](https://discourse.abinit.org/u/gonze)\
**Replies:** 0\
**Last updated:** [July 10, 2021, 3:02pm UTC](https://discourse.abinit.org/t/moderators-louis-bastogne-xavier-gonze-gonze/2928 "2021-07-10T15:02:48Z")

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For information, the moderators of this category are Louis Bastogne @bastogne & Xavier Gonze @gonze .

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## [About the Other tools and postprocessing in ABINIT category](https://discourse.abinit.org/t/about-the-other-tools-and-postprocessing-in-abinit-category/20)

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

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Posts related to MULTIBINIT, aTDEP, ANADDB, optics, cut3d, mrg\* postprocessors, …

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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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## [Qgrid for radial form factors of non-local pseudopotential](https://discourse.abinit.org/t/qgrid-for-radial-form-factors-of-non-local-pseudopotential/3773)

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**Author:** [@tonyvuu](https://discourse.abinit.org/u/tonyvuu)\
**Replies:** 0\
**Last updated:** [October 30, 2025, 8:10pm UTC](https://discourse.abinit.org/t/qgrid-for-radial-form-factors-of-non-local-pseudopotential/3773 "2025-10-30T20:10:56Z")

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Hello, I am trying to reconstruct the non-local part of the pseudopotential to compute some matrix elements. I am using the PSPS.nc output file (generated with iomode = 3 and prtpsps = 1) and I have some trouble with th…

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## [Fold2Bloch transformation matrix](https://discourse.abinit.org/t/fold2bloch-transformation-matrix/3741)

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**Author:** [@anpen](https://discourse.abinit.org/u/anpen)\
**Replies:** 2\
**Last updated:** [July 3, 2025, 8:51am UTC](https://discourse.abinit.org/t/fold2bloch-transformation-matrix/3741 "2025-07-03T08:51:17Z")

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I am currently dealing with systems in which I have to consider supercells and therefore using the fold2Bloch tool will be very useful for my calculations. In the abinit tutorial it is stated that: "The program fold2Blo…

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## [Multibinit spin dynamics does not run in parallel on more than 1 CPU cores](https://discourse.abinit.org/t/multibinit-spin-dynamics-does-not-run-in-parallel-on-more-than-1-cpu-cores/3409)

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**Author:** [@igorp](https://discourse.abinit.org/u/igorp)\
**Replies:** 12\
**Last updated:** [May 27, 2025, 2:53pm UTC](https://discourse.abinit.org/t/multibinit-spin-dynamics-does-not-run-in-parallel-on-more-than-1-cpu-cores/3409 "2025-05-27T14:53:03Z")

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Hi, I have two problems, probably mutually related, with Multibinit spin dynamics. Namely, Multibinit executes without issues when using only one core by issuing command: mpirun -n 1 multibinit --F03 \<mb.files |& tee mb…

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## [Anaddb interpolation erro](https://discourse.abinit.org/t/anaddb-interpolation-erro/3707)

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**Author:** [@sms](https://discourse.abinit.org/u/sms)\
**Replies:** 1\
**Last updated:** [May 5, 2025, 8:37am UTC](https://discourse.abinit.org/t/anaddb-interpolation-erro/3707 "2025-05-05T08:37:47Z")

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Hi, I’m working on a cubic cell of 56atoms, space group 212. I calculated the electric field perturbation in 2x2x2 kpoint mesh. Then I merged all the derivated databases (DDB) files with mrgddb code. Then I performed th…

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## [Spinor Wannier functions](https://discourse.abinit.org/t/spinor-wannier-functions/3676)

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**Author:** [@LucaBuia](https://discourse.abinit.org/u/LucaBuia)\
**Replies:** 0\
**Last updated:** [March 14, 2025, 4:08am UTC](https://discourse.abinit.org/t/spinor-wannier-functions/3676 "2025-03-14T04:08:30Z")

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Hi everyone, I was trying to run a calculation with nspden=4 and then interface with wannier90 with the flag spinors=true. However, it seems that the calculation gets stuck every time when printing the UNK files. Do y…

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## [Electronic band structure](https://discourse.abinit.org/t/electronic-band-structure/3583)

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**Author:** [@phialberta](https://discourse.abinit.org/u/phialberta)\
**Replies:** 2\
**Last updated:** [September 11, 2024, 7:59pm UTC](https://discourse.abinit.org/t/electronic-band-structure/3583 "2024-09-11T19:59:46Z")

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Hello Abinit community, I tried to calculate the electronic band structure following Abinit tutorial. I set kptbounds to 0.5 0.25 0.75 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 0.75 0.25 0.5 0.75 0.375 0.375 but when I…

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## [Some symmetry problems in nonlinear optical calculations](https://discourse.abinit.org/t/some-symmetry-problems-in-nonlinear-optical-calculations/3543)

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**Author:** [@YFF](https://discourse.abinit.org/u/YFF)\
**Replies:** 2\
**Last updated:** [July 3, 2024, 3:01am UTC](https://discourse.abinit.org/t/some-symmetry-problems-in-nonlinear-optical-calculations/3543 "2024-07-03T03:01:58Z")

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Hello everyone, I am a beginner in using ABINIT and recently, I have been learning how to calculate the second-order nonlinear optical properties of materials with it. However, I have encountered some issues during this…

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## [Bader analysis abinit 9.6.2 - files-file problem](https://discourse.abinit.org/t/bader-analysis-abinit-9-6-2-files-file-problem/3471)

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**Author:** [@Marina](https://discourse.abinit.org/u/Marina)\
**Replies:** 9\
**Last updated:** [July 1, 2024, 9:44am UTC](https://discourse.abinit.org/t/bader-analysis-abinit-9-6-2-files-file-problem/3471 "2024-07-01T09:44:01Z")

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Hello, I need to do the Bader analysis. I have set up the files-file (aim.files) according to Aim - abinit aim.in abo\_DEN aim at1.fc at2.fc But when running the aim-code (aim \< aim.files \>& log) , the \*.in is not …

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## [Problem with anaddb phonon interpolation](https://discourse.abinit.org/t/problem-with-anaddb-phonon-interpolation/3459)

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**Author:** [@LucaBuia](https://discourse.abinit.org/u/LucaBuia)\
**Replies:** 7\
**Last updated:** [March 27, 2024, 11:51am UTC](https://discourse.abinit.org/t/problem-with-anaddb-phonon-interpolation/3459 "2024-03-27T11:51:58Z")

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Hi everyone, I’m sorry to bother again with questions about anaddb and phonons. I’m trying to calculate phonons for RuO2 with rutile structure, space group #136. I calculated the phonons at every irreducible q-point on …

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## [Abipy workdir-error](https://discourse.abinit.org/t/abipy-workdir-error/3453)

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**Author:** [@Marina](https://discourse.abinit.org/u/Marina)\
**Replies:** 3\
**Last updated:** [February 26, 2024, 10:54am UTC](https://discourse.abinit.org/t/abipy-workdir-error/3453 "2024-02-26T10:54:57Z")

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Hello, first: happy new year :partying\_face: I installed abipy via pip and now tried to use abiopen.py but face a workdir error: File “$HOME/anaconda3/lib/python3.7/site-packages/abipy/tools/plotting.py”, line 21, in…

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## [Kpt boundaries for cubic supercell](https://discourse.abinit.org/t/kpt-boundaries-for-cubic-supercell/3422)

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**Author:** [@mdigennaro](https://discourse.abinit.org/u/mdigennaro)\
**Replies:** 3\
**Last updated:** [October 11, 2023, 10:19pm UTC](https://discourse.abinit.org/t/kpt-boundaries-for-cubic-supercell/3422 "2023-10-11T22:19:12Z")

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Dear Users, I am trying to calculate the EBS of a cubic perovskite supercell (2x2x2 cubic STO). The geometry information can be found on the MP here. I need the supercell to simulate a doped system. I have followed the…

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## [Visualizing spin dynamics from .nc (NetCDF) files generated by multibinit](https://discourse.abinit.org/t/visualizing-spin-dynamics-from-nc-netcdf-files-generated-by-multibinit/3418)

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**Author:** [@igorp](https://discourse.abinit.org/u/igorp)\
**Replies:** 0\
**Last updated:** [October 3, 2023, 1:33am UTC](https://discourse.abinit.org/t/visualizing-spin-dynamics-from-nc-netcdf-files-generated-by-multibinit/3418 "2023-10-03T01:33:58Z")

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Hi, The title already explains the question. How to visualize the spin dynamics from the set of NetCDF (mb.out.Txxxx\_spinhistory.nc) files? I cannot find an example in Multibinit tutorials. Cheers, Igor

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## ['mode effective charge' in anaddb post-processing routine](https://discourse.abinit.org/t/mode-effective-charge-in-anaddb-post-processing-routine/3311)

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**Author:** [@vdem](https://discourse.abinit.org/u/vdem)\
**Replies:** 2\
**Last updated:** [May 9, 2023, 3:01pm UTC](https://discourse.abinit.org/t/mode-effective-charge-in-anaddb-post-processing-routine/3311 "2023-05-09T15:01:35Z")

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Dear Abinit users, What is the unit of the ‘mode effective charge’ in the output of the anaddb postprocessing file? The mode effective charge tensor is a number\_of\_modes tensor x 3 tensor. In comparison, the Born effect…

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## [Absorption below band gap](https://discourse.abinit.org/t/absorption-below-band-gap/3113)

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**Author:** [@loetfering](https://discourse.abinit.org/u/loetfering)\
**Replies:** 1\
**Last updated:** [June 2, 2022, 8:17am UTC](https://discourse.abinit.org/t/absorption-below-band-gap/3113 "2022-06-02T08:17:32Z")

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Hi everyone, I calculated the frequency dependent dielectric function with the optic tool using abinit 8.10.1 for Silicon mostly following the tutorial (https://docs\_810.abinit.org/tutorial/optic/). However, the absorp…

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## [A-TDEP ascii input files](https://discourse.abinit.org/t/a-tdep-ascii-input-files/3051)

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**Author:** [@antonio](https://discourse.abinit.org/u/antonio)\
**Replies:** 9\
**Last updated:** [March 23, 2022, 5:55pm UTC](https://discourse.abinit.org/t/a-tdep-ascii-input-files/3051 "2022-03-23T17:55:18Z")

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Dear all, I am using abinit v 9.6.2. I would like to use the tdep executable to obtain the IFC from a dynamic simulation. As an input, I would like to provide three separated ASCII files fcart.dat, xred.dat and etot.da…

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## [Calculate the thermal conductivity](https://discourse.abinit.org/t/calculate-the-thermal-conductivity/3094)

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**Author:** [@jkend](https://discourse.abinit.org/u/jkend)\
**Replies:** 0\
**Last updated:** [March 6, 2022, 2:12pm UTC](https://discourse.abinit.org/t/calculate-the-thermal-conductivity/3094 "2022-03-06T14:12:21Z")

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Dear friends: Can abinit calculate the thermal conductivity after calculating the phonon electron coupling? I see no relevant information in the website materials, and I have also consulted the relevant literature. If t…

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## [Error with macroave](https://discourse.abinit.org/t/error-with-macroave/3088)

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**Author:** [@Carl\_D](https://discourse.abinit.org/u/Carl_D)\
**Replies:** 3\
**Last updated:** [February 25, 2022, 8:40am UTC](https://discourse.abinit.org/t/error-with-macroave/3088 "2022-02-25T08:40:05Z")

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Hi all, I am trying to process a potential file with the macroave utility of Abinit. It gives me the following error At line 3096 of file m\_hdr.F90 (unit = 1024, file = ‘spo\_VPSP’) Fortran runtime error: End of file …

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## [Visualization of Phonon modes](https://discourse.abinit.org/t/visualization-of-phonon-modes/3078)

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**Author:** [@koyendrila](https://discourse.abinit.org/u/koyendrila)\
**Replies:** 1\
**Last updated:** [February 9, 2022, 8:19am UTC](https://discourse.abinit.org/t/visualization-of-phonon-modes/3078 "2022-02-09T08:19:43Z")

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Dear Abinit users, Can someone help me with the visualization of eigenvectors at Gamma-point after anaddb? I have installed agate but don’t know how to visualize the modes. Regards, Koyendrila

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## [\[Solved\] PDOS of t2g and eg orbitals](https://discourse.abinit.org/t/solved-pdos-of-t2g-and-eg-orbitals/3069)

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**Author:** [@phialberta](https://discourse.abinit.org/u/phialberta)\
**Replies:** 2\
**Last updated:** [January 19, 2022, 7:15pm UTC](https://discourse.abinit.org/t/solved-pdos-of-t2g-and-eg-orbitals/3069 "2022-01-19T19:15:27Z")

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Hello all, How to plot the t2g and eg orbitals with qAgate?? It’s can only plot the total d orbital !! PS: I calculated the PDOS with prtdos 3

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## [\[SOLVED\] A question about the electron velocity in optical calculation](https://discourse.abinit.org/t/solved-a-question-about-the-electron-velocity-in-optical-calculation/3023)

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**Author:** [@Yunfan](https://discourse.abinit.org/u/Yunfan)\
**Replies:** 6\
**Last updated:** [December 11, 2021, 2:17am UTC](https://discourse.abinit.org/t/solved-a-question-about-the-electron-velocity-in-optical-calculation/3023 "2021-12-11T02:17:05Z")

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Dear all I am trying to understand the theory behind the optical calculation and encountered a problem. In the reference \[Phys. Rev. B 67, 165332 (2003) - Linear and second-order optical response of III-V monolayer supe…

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## [\[SOLVED\] Computing the linear and nonlinear optical response](https://discourse.abinit.org/t/solved-computing-the-linear-and-nonlinear-optical-response/2989)

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**Author:** [@Lamed](https://discourse.abinit.org/u/Lamed)\
**Replies:** 2\
**Last updated:** [September 12, 2021, 10:56am UTC](https://discourse.abinit.org/t/solved-computing-the-linear-and-nonlinear-optical-response/2989 "2021-09-12T10:56:43Z")

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Hello everyone, I am a newbie in abinit. At present, I am repeating the calculation of nonlinear optical properties in the reference tutorial (Tutorial on optical properties - abinit). I got a reasonable file ‘optic\_1o\_…

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## [Incorrect calculation of linear optical properties](https://discourse.abinit.org/t/incorrect-calculation-of-linear-optical-properties/3025)

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**Author:** [@Lamed](https://discourse.abinit.org/u/Lamed)\
**Replies:** 0\
**Last updated:** [November 5, 2021, 8:24am UTC](https://discourse.abinit.org/t/incorrect-calculation-of-linear-optical-properties/3025 "2021-11-05T08:24:59Z")

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Hello, everyone, When I used abinit to calculate the optical properties, I found that the calculated results of the intermediate point function and the linear optical properties are quite different from the experimental …

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## [\[SOLVED\] The degenerate states in the nonlinear optical calculation](https://discourse.abinit.org/t/solved-the-degenerate-states-in-the-nonlinear-optical-calculation/3020)

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**Author:** [@Yunfan](https://discourse.abinit.org/u/Yunfan)\
**Replies:** 4\
**Last updated:** [November 1, 2021, 6:04pm UTC](https://discourse.abinit.org/t/solved-the-degenerate-states-in-the-nonlinear-optical-calculation/3020 "2021-11-01T18:04:25Z")

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Based on the reference of the optic utility, the transition dipole moments are calculated from the momentum matrix element. However, the momentum matrix elements are always zero between two degenerate states. Since the o…

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## [Abinit terminated with signal 9](https://discourse.abinit.org/t/abinit-terminated-with-signal-9/3010)

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**Author:** [@Lamed](https://discourse.abinit.org/u/Lamed)\
**Replies:** 17\
**Last updated:** [October 25, 2021, 10:06pm UTC](https://discourse.abinit.org/t/abinit-terminated-with-signal-9/3010 "2021-10-25T22:06:04Z")

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Hello everyone, I encountered an unexpected stop when using SOS to calculate the second-order susceptibility, like this After checking the log file, I found that this happened in the fourth dataset, corresponding to t…

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## [\[SOLVED\] APPA post-processing tool](https://discourse.abinit.org/t/solved-appa-post-processing-tool/2979)

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**Author:** [@jkend](https://discourse.abinit.org/u/jkend)\
**Replies:** 5\
**Last updated:** [September 21, 2021, 2:50am UTC](https://discourse.abinit.org/t/solved-appa-post-processing-tool/2979 "2021-09-21T02:50:43Z")

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Hi~ Friends. Does anyone know where the post-processing software APPA (analysis of molecular dynamics output files (trajectories) ) is installed? Best wishes.

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## [How to calculate refractive index and extinction coefficient](https://discourse.abinit.org/t/how-to-calculate-refractive-index-and-extinction-coefficient/2917)

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**Author:** [@azhglf05](https://discourse.abinit.org/u/azhglf05)\
**Replies:** 1\
**Last updated:** [September 15, 2021, 12:37am UTC](https://discourse.abinit.org/t/how-to-calculate-refractive-index-and-extinction-coefficient/2917 "2021-09-15T00:37:57Z")

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Hello How do we calculate the refractive index and extinction coefficient of a material over a range of wavelengths? Cheers

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## [Multibinit spin dynamics inconsistencies](https://discourse.abinit.org/t/multibinit-spin-dynamics-inconsistencies/84)

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**Author:** [@azivkovic](https://discourse.abinit.org/u/azivkovic)\
**Replies:** 1\
**Last updated:** [July 10, 2021, 1:30pm UTC](https://discourse.abinit.org/t/multibinit-spin-dynamics-inconsistencies/84 "2021-07-10T13:30:51Z")

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Dear Abinit users, While I was testing Multibinit for spin dynamics simulations (example nr.1, tmulti5\_1 from the test folder) I noticed how values for the final magnetic moment differ as the number of processors increa…

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