Using VASP

Moderators: Global Moderator, Moderator

New Topic

5554 topics

Page 3 of 278
- Jump to page:
Previous
1
2
3
4
5
…
278
Next

Topics

Replies

Views

Last post

OOM with supercell, vasp_gam

Last post by patrizio_graziosi « Tue Apr 29, 2025 11:27 am
Replies: 8
by patrizio_graziosi » Fri Apr 18, 2025 6:25 am

8 Replies

34970 Views

Last post by patrizio_graziosi
Tue Apr 29, 2025 11:27 am
Ion Relaxation Failing with Symmetry

Last post by fabien_tran1 « Mon Apr 28, 2025 5:56 pm
Replies: 1
by michael_walkup » Mon Apr 28, 2025 5:01 pm

1 Replies

3284 Views

Last post by fabien_tran1
Mon Apr 28, 2025 5:56 pm
LDMATRIX get different values for vasp_std and vasp_gam

Last post by fabien_tran1 « Sat Apr 26, 2025 9:52 am
Replies: 3
by xin_zhao » Thu Apr 24, 2025 8:47 am

3 Replies

14571 Views

Last post by fabien_tran1
Sat Apr 26, 2025 9:52 am
How can WAVECAR be saved after every electronic cycle

Last post by KWH « Fri Apr 25, 2025 6:16 pm
Replies: 2
by KWH » Sun Mar 02, 2025 3:56 am

2 Replies

39358 Views

Last post by KWH
Fri Apr 25, 2025 6:16 pm
molecular crystal BSE spectra

Last post by fabien_tran1 « Fri Apr 25, 2025 2:30 pm
Replies: 1
by subrata » Fri Apr 25, 2025 10:23 am

1 Replies

8098 Views

Last post by fabien_tran1
Fri Apr 25, 2025 2:30 pm
Inconsistent structures from vasp and lammps trajectory using MLFF

Last post by andreas.singraber « Thu Apr 24, 2025 12:31 pm
Replies: 9
by suojiang_zhang1 » Mon Apr 14, 2025 10:21 am

9 Replies

127581 Views

Last post by andreas.singraber
Thu Apr 24, 2025 12:31 pm
Thermal conductivity calculation of light atom containing compounds

Last post by tanmoy_paul « Wed Apr 23, 2025 10:44 am
Replies: 6
by tanmoy_paul » Wed Apr 16, 2025 1:29 pm

6 Replies

73248 Views

Last post by tanmoy_paul
Wed Apr 23, 2025 10:44 am
Is setting ISYM = 0 recommended for structure optimizations?

Last post by michael_wolloch « Wed Apr 23, 2025 8:21 am
Replies: 3
by asrosen » Thu Apr 10, 2025 8:39 pm

3 Replies

102878 Views

Last post by michael_wolloch
Wed Apr 23, 2025 8:21 am
Mining an old OUTCAR for ML_AB data?

Last post by andreas.singraber « Wed Apr 23, 2025 7:43 am
Replies: 4
by victor_robinson » Fri Mar 17, 2023 10:18 pm

4 Replies

24054 Views

Last post by andreas.singraber
Wed Apr 23, 2025 7:43 am
CDW for TaS2 monolayer

Last post by fabien_tran1 « Tue Apr 22, 2025 7:38 pm
Replies: 1
by ahsan_javed » Tue Apr 22, 2025 5:58 pm

1 Replies

10391 Views

Last post by fabien_tran1
Tue Apr 22, 2025 7:38 pm
wB97 functionals

Last post by fabien_tran1 « Tue Apr 22, 2025 8:41 am
Replies: 2
by giaan_kler-young » Tue Apr 15, 2025 2:20 pm

2 Replies

35100 Views

Last post by fabien_tran1
Tue Apr 22, 2025 8:41 am
HSE06 calculation stuck at 5th electronic step.

Last post by michael_wolloch « Tue Apr 22, 2025 7:41 am
Replies: 3
by hszhao.cn@gmail.com » Thu Apr 17, 2025 1:23 pm

3 Replies

35944 Views

Last post by michael_wolloch
Tue Apr 22, 2025 7:41 am
it become slower train when copying ML_ABN to ML_AB to continue to train

Last post by marie-therese.huebsch « Tue Apr 22, 2025 6:00 am
Replies: 4
by suojiang_zhang1 » Sat Mar 29, 2025 9:53 am

4 Replies

73313 Views

Last post by marie-therese.huebsch
Tue Apr 22, 2025 6:00 am
Including total magnetization and number of electrons in `vasprun.xml`

Last post by michael_wolloch « Thu Apr 17, 2025 10:24 am
Replies: 1
by sean_kavanagh » Wed Apr 16, 2025 7:42 pm

1 Replies

18192 Views

Last post by michael_wolloch
Thu Apr 17, 2025 10:24 am
Geometry relaxation with external electric field

Last post by michael_wolloch « Wed Apr 16, 2025 7:37 am
Replies: 5
by anton » Wed Mar 15, 2017 10:53 am

5 Replies

48909 Views

Last post by michael_wolloch
Wed Apr 16, 2025 7:37 am
NEB calculations using MLFF

Last post by marie-therese.huebsch « Tue Apr 15, 2025 1:23 pm
Replies: 5
by melissa_sanseverino » Tue Mar 25, 2025 5:23 pm

5 Replies

191355 Views

Last post by marie-therese.huebsch
Tue Apr 15, 2025 1:23 pm
VASP cannot calculate forces on atoms in the presence of electric field.

Last post by michael_wolloch « Mon Apr 14, 2025 2:01 pm
Replies: 3
by hszhao.cn@gmail.com » Sat Apr 12, 2025 6:36 am

3 Replies

79530 Views

Last post by michael_wolloch
Mon Apr 14, 2025 2:01 pm
XANES for a non-periodic molecule

Last post by michael_wolloch « Mon Apr 14, 2025 8:57 am
Replies: 1
by kevin_tran3 » Mon Apr 14, 2025 12:11 am

1 Replies

36544 Views

Last post by michael_wolloch
Mon Apr 14, 2025 8:57 am
Clarification Regarding Optical Calculations

Last post by michael_wolloch « Fri Apr 11, 2025 2:37 pm
Replies: 1
by scanmat_centre » Thu Apr 10, 2025 9:32 am

1 Replies

81742 Views

Last post by michael_wolloch
Fri Apr 11, 2025 2:37 pm
how to select the atom_style and define the bond_style in lammps using vasp_mlff

Last post by andreas.singraber « Fri Apr 11, 2025 9:34 am
Replies: 3
by suojiang_zhang1 » Thu Apr 10, 2025 5:29 am

3 Replies

47704 Views

Last post by andreas.singraber
Fri Apr 11, 2025 9:34 am

New Topic

5554 topics

Page 3 of 278
- Jump to page:
Previous
1
2
3
4
5
…
278
Next

Return to Board Index

Forum permissions

You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum