Response calculations
Moderators: mverstra, joaocarloscabreu
-
- Announcements
- Replies
- Views
- Last post
-
-
Marking answers for solved issues
by pouillon » Fri Aug 09, 2013 12:56 pm » in Configuring and compiling ABINITThis topic was posted 3911 days ago - 0 Replies
- 114809 Views
-
Last post by pouillon
Fri Aug 09, 2013 12:56 pm
-
-
- Topics
- Replies
- Views
- Last post
-
-
PAW+DFPT+GGA has unreasonable energy values
by gswylq » Wed Jun 09, 2021 7:01 pmThis topic was posted 1050 days ago - 3 Replies
- 54516 Views
-
Last post by mmazdz
Mon Jun 21, 2021 12:32 pm
-
-
-
PAW carbon surface energy calculation diverges
by zanto » Mon Jun 14, 2021 8:39 amThis topic was posted 1045 days ago - 0 Replies
- 16323 Views
-
Last post by zanto
Mon Jun 14, 2021 8:39 am
-
-
-
Nonlinear optic calculation
by Yunfan » Sun Jun 13, 2021 10:24 pmThis topic was posted 1046 days ago - 0 Replies
- 16109 Views
-
Last post by Yunfan
Sun Jun 13, 2021 10:24 pm
-
-
-
ASR violation in AlAs fermi smearing
by KonradG » Tue Feb 16, 2021 10:34 pmThis topic was posted 1163 days ago - 1 Replies
- 7021 Views
-
Last post by KonradG
Thu Apr 15, 2021 4:36 pm
-
-
- 1 Replies
- 6925 Views
-
Last post by nsingh3
Mon Apr 12, 2021 9:03 am
-
- 1 Replies
- 6672 Views
-
Last post by mmazdz
Thu Mar 04, 2021 6:52 pm
-
-
Calculation of dynamical matrix from single q-point after mrgddb
by jackbaker » Fri Feb 19, 2021 4:59 amThis topic was posted 1160 days ago - 0 Replies
- 17101 Views
-
Last post by jackbaker
Fri Feb 19, 2021 4:59 am
-
-
-
Phonon calculation about q wavevectors setting
by Gang Tang » Wed Jan 13, 2021 8:21 pmThis topic was posted 1197 days ago - 0 Replies
- 7924 Views
-
Last post by Gang Tang
Wed Jan 13, 2021 8:21 pm
-
-
-
Computing the relaxed ion elastic tensor
by Salah » Tue Dec 01, 2020 8:19 pmThis topic was posted 1240 days ago - 8 Replies
- 11367 Views
-
Last post by Salah
Thu Dec 31, 2020 10:47 pm
-
-
-
Finite electric field calculations with PAW
by tangds » Thu Dec 24, 2020 2:11 pmThis topic was posted 1217 days ago - 0 Replies
- 7120 Views
-
Last post by tangds
Thu Dec 24, 2020 2:11 pm
-
-
-
Strange divergence in phonon calculation
by phzting » Fri Jan 05, 2018 9:35 amThis topic was posted 2301 days ago - 15 Replies
- 17130 Views
-
Last post by aleeds
Wed Dec 16, 2020 11:15 am
-
-
-
Electrical conductivity tutorial?
by mdsimulationgroup » Tue Jun 11, 2019 1:15 pmThis topic was posted 1779 days ago - 2 Replies
- 7733 Views
-
Last post by gmatteo
Fri Dec 04, 2020 4:43 pm
-
-
- 2 Replies
- 7962 Views
-
Last post by BagLuc
Fri Dec 04, 2020 8:57 am
-
-
Which vdw_xc can be used for DFPT? [SOLVED]
by bp432 » Sun Nov 15, 2020 12:51 amThis topic was posted 1256 days ago - 2 Replies
- 11980 Views
-
Last post by bp432
Tue Nov 17, 2020 8:09 pm
-
-
-
Calculating eigenvectors for the dielectric tensor of Hafnia
by qwin » Fri Oct 23, 2020 9:29 amThis topic was posted 1279 days ago - 6 Replies
- 9918 Views
-
Last post by ebousquet
Thu Nov 12, 2020 12:24 pm
-
-
- 17 Replies
- 48554 Views
-
Last post by ebousquet
Mon Nov 02, 2020 9:18 am
-
-
el-ph calculations based on a-TDEP
by hgao » Sat Oct 10, 2020 2:44 pmThis topic was posted 1292 days ago - 1 Replies
- 6637 Views
-
Last post by gmatteo
Wed Oct 14, 2020 1:28 am
-
-
-
Best parallelism for 1st order response calculations.
by jackbaker » Fri Sep 25, 2020 4:33 amThis topic was posted 1307 days ago - 3 Replies
- 8173 Views
-
Last post by gmatteo
Thu Oct 01, 2020 4:35 am
-
-
-
Negative frequency with denser q-points
by lilymali03 » Fri Aug 21, 2020 5:56 pmThis topic was posted 1342 days ago - 16 Replies
- 17011 Views
-
Last post by andyamygto
Sun Sep 13, 2020 6:03 pm
-
-
-
Relax structure at finite electric field [SOLVED]
by tangds » Mon Aug 31, 2020 8:17 amThis topic was posted 1332 days ago - 4 Replies
- 14512 Views
-
Last post by tangds
Fri Sep 04, 2020 2:20 pm
-
-
-
Berry phase_new warning [SOLVED]
by tangds » Sat Aug 29, 2020 1:53 pmThis topic was posted 1334 days ago - 6 Replies
- 15913 Views
-
Last post by tangds
Tue Sep 01, 2020 9:47 am
-
-
-
In repfn calculation, istwfk is supposed to be 1 [SOLVED]
by tyst3273 » Mon Aug 10, 2020 10:07 pmThis topic was posted 1353 days ago - 5 Replies
- 13459 Views
-
Last post by ebousquet
Wed Aug 26, 2020 10:34 am
-
-
-
repfn calculation crashes because ngfftdg doesnt match [SOLVED]
by tyst3273 » Mon Aug 10, 2020 9:00 pmThis topic was posted 1353 days ago - 2 Replies
- 11288 Views
-
Last post by tyst3273
Wed Aug 12, 2020 3:37 pm
-
-
-
Lambda and Tc values are too small
by lilymali03 » Sun Aug 02, 2020 3:29 pmThis topic was posted 1361 days ago - 2 Replies
- 7610 Views
-
Last post by mverstra
Wed Aug 12, 2020 3:08 pm
-
-
-
Full DFPT of Raman Scattering
by johnk » Fri Jun 26, 2020 1:06 pmThis topic was posted 1398 days ago - 1 Replies
- 7638 Views
-
Last post by ebousquet
Mon Jul 06, 2020 2:54 pm
-