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kptbounds coordinates for special points K and M for an fcc (111) hexagonal face

Last post by erichmond « Tue Jun 29, 2021 1:52 am
Posted in Link to other codes

by erichmond » Tue Jun 29, 2021 1:52 am » in Link to other codes

0 Replies

5734 Views

Last post by erichmond
Tue Jun 29, 2021 1:52 am
PAW carbon surface energy calculation diverges

Last post by zanto « Mon Jun 14, 2021 8:39 am
Posted in Response calculations

by zanto » Mon Jun 14, 2021 8:39 am » in Response calculations

0 Replies

3728 Views

Last post by zanto
Mon Jun 14, 2021 8:39 am
Nonlinear optic calculation

Last post by Yunfan « Sun Jun 13, 2021 10:24 pm
Posted in Response calculations

by Yunfan » Sun Jun 13, 2021 10:24 pm » in Response calculations

0 Replies

3676 Views

Last post by Yunfan
Sun Jun 13, 2021 10:24 pm
Runtime error

Last post by duanx « Wed May 26, 2021 8:18 pm
Posted in Configuring and compiling ABINIT

by duanx » Wed May 26, 2021 8:18 pm » in Configuring and compiling ABINIT

0 Replies

3930 Views

Last post by duanx
Wed May 26, 2021 8:18 pm
getting the gw correction bandgap

Last post by UwUknight « Mon May 03, 2021 8:30 am
Posted in Many-body perturbation theory

by UwUknight » Mon May 03, 2021 8:30 am » in Many-body perturbation theory

0 Replies

4118 Views

Last post by UwUknight
Mon May 03, 2021 8:30 am
Registration Abinit User-developer interaction June 1 and 4, 2021

Last post by gonze « Sat May 01, 2021 5:22 pm
Posted in News & Announcements

by gonze » Sat May 01, 2021 5:22 pm » in News & Announcements

0 Replies

7348 Views

Last post by gonze
Sat May 01, 2021 5:22 pm
ABINITv9.4.2 production release.

Last post by gonze « Sat May 01, 2021 5:14 pm
Posted in News & Announcements

by gonze » Sat May 01, 2021 5:14 pm » in News & Announcements

0 Replies

4813 Views

Last post by gonze
Sat May 01, 2021 5:14 pm
Trying to obtain gamma bandgap of CsSnI3

Last post by iaizo « Sat May 01, 2021 1:40 am
Posted in Many-body perturbation theory

by iaizo » Sat May 01, 2021 1:40 am » in Many-body perturbation theory

0 Replies

3652 Views

Last post by iaizo
Sat May 01, 2021 1:40 am
BaTiO3 forces wrong using PAW psp.

Last post by jiahaoz « Fri Apr 30, 2021 7:58 pm
Posted in Link to other codes

by jiahaoz » Fri Apr 30, 2021 7:58 pm » in Link to other codes

0 Replies

4119 Views

Last post by jiahaoz
Fri Apr 30, 2021 7:58 pm
Exciton Wavefunction

Last post by nsingh3 « Wed Apr 07, 2021 8:48 am
Posted in Many-body perturbation theory

by nsingh3 » Wed Apr 07, 2021 8:48 am » in Many-body perturbation theory

0 Replies

4317 Views

Last post by nsingh3
Wed Apr 07, 2021 8:48 am
Abinit User-developer interaction "save-the-date" June 1 and 4, 2021

Last post by gonze « Wed Mar 31, 2021 9:44 pm
Posted in News & Announcements

by gonze » Wed Mar 31, 2021 9:44 pm » in News & Announcements

0 Replies

4999 Views

Last post by gonze
Wed Mar 31, 2021 9:44 pm
ABINITv9.4.1 production release.

Last post by gonze « Wed Mar 31, 2021 9:41 pm
Posted in News & Announcements

by gonze » Wed Mar 31, 2021 9:41 pm » in News & Announcements

0 Replies

4917 Views

Last post by gonze
Wed Mar 31, 2021 9:41 pm
Comparing pwscf and Abinit MPI SCF calculations

Last post by yatest « Tue Mar 30, 2021 5:59 pm
Posted in Ground state

by yatest » Tue Mar 30, 2021 5:59 pm » in Ground state

0 Replies

4335 Views

Last post by yatest
Tue Mar 30, 2021 5:59 pm
Lambda

Last post by dorunev « Tue Mar 30, 2021 11:30 am
Posted in Other tools and postprocessing in ABINIT

by dorunev » Tue Mar 30, 2021 11:30 am » in Other tools and postprocessing in ABINIT

0 Replies

4327 Views

Last post by dorunev
Tue Mar 30, 2021 11:30 am
Questions on psp8 pseudopotential and BKB projector

Last post by stluoustc « Tue Mar 30, 2021 5:59 am
Posted in Link to other codes

by stluoustc » Tue Mar 30, 2021 5:59 am » in Link to other codes

0 Replies

4173 Views

Last post by stluoustc
Tue Mar 30, 2021 5:59 am
Pseudopotential psp8 and psp6

Last post by stluoustc « Mon Mar 29, 2021 7:50 pm
Posted in Link to other codes

by stluoustc » Mon Mar 29, 2021 7:50 pm » in Link to other codes

0 Replies

4012 Views

Last post by stluoustc
Mon Mar 29, 2021 7:50 pm
DOS, Hybrids and DEN calculations

Last post by lorenzo.sponza « Fri Mar 26, 2021 6:33 pm
Posted in Ground state

by lorenzo.sponza » Fri Mar 26, 2021 6:33 pm » in Ground state

0 Replies

4159 Views

Last post by lorenzo.sponza
Fri Mar 26, 2021 6:33 pm
Relaxation of the lattice paramters and atomic positions with NEB method

Last post by Jamil Missaoui « Wed Mar 17, 2021 11:09 am
Posted in Ground state

by Jamil Missaoui » Wed Mar 17, 2021 11:09 am » in Ground state

0 Replies

4811 Views

Last post by Jamil Missaoui
Wed Mar 17, 2021 11:09 am
ABINIT v9.4.0 Production release

Last post by gonze « Fri Feb 26, 2021 1:32 pm
Posted in News & Announcements

by gonze » Fri Feb 26, 2021 1:32 pm » in News & Announcements

0 Replies

5559 Views

Last post by gonze
Fri Feb 26, 2021 1:32 pm
Multibinit spin dynamics inconsistencies

Last post by azivkovic « Wed Feb 24, 2021 12:31 pm
Posted in Other tools and postprocessing in ABINIT

by azivkovic » Wed Feb 24, 2021 12:31 pm » in Other tools and postprocessing in ABINIT

0 Replies

4452 Views

Last post by azivkovic
Wed Feb 24, 2021 12:31 pm
Calculation of dynamical matrix from single q-point after mrgddb

Last post by jackbaker « Fri Feb 19, 2021 4:59 am
Posted in Response calculations

by jackbaker » Fri Feb 19, 2021 4:59 am » in Response calculations

0 Replies

4518 Views

Last post by jackbaker
Fri Feb 19, 2021 4:59 am
Creating an .ac file

Last post by okelloamollo « Thu Feb 18, 2021 11:24 am
Posted in Configuring and compiling ABINIT

by okelloamollo » Thu Feb 18, 2021 11:24 am » in Configuring and compiling ABINIT

0 Replies

4072 Views

Last post by okelloamollo
Thu Feb 18, 2021 11:24 am
Band Structure and Fermi Energy Level

Last post by hameed1987 « Wed Feb 10, 2021 6:02 pm
Posted in Ground state

by hameed1987 » Wed Feb 10, 2021 6:02 pm » in Ground state

0 Replies

4613 Views

Last post by hameed1987
Wed Feb 10, 2021 6:02 pm
Energy barrier between two crystal polymorphs (NEB)

Last post by jackbaker « Thu Jan 21, 2021 1:12 am
Posted in Ground state

by jackbaker » Thu Jan 21, 2021 1:12 am » in Ground state

0 Replies

5191 Views

Last post by jackbaker
Thu Jan 21, 2021 1:12 am
How to run abipy in windows system?

Last post by Lizhengyi « Wed Jan 20, 2021 10:03 am
Posted in Other tools and postprocessing in ABINIT

by Lizhengyi » Wed Jan 20, 2021 10:03 am » in Other tools and postprocessing in ABINIT

0 Replies

4798 Views

Last post by Lizhengyi
Wed Jan 20, 2021 10:03 am

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