Using VASP

Moderators: Global Moderator, Moderator

New Topic

5517 topics

Page 1 of 276
- Jump to page:
1
2
3
4
5
…
276
Next

Topics

Replies

Views

Last post

Posting guidelines

Last post by admin « Mon Sep 24, 2018 1:44 pm

by admin » Mon Sep 24, 2018 1:44 pm

0 Replies

181516 Views

Last post by admin
Mon Sep 24, 2018 1:44 pm
HSE06 calculation stuck at 5th electronic step.

Last post by michael_wolloch « Fri Apr 18, 2025 11:24 am
Replies: 1
by hszhao.cn@gmail.com » Thu Apr 17, 2025 1:23 pm

1 Replies

2519 Views

Last post by michael_wolloch
Fri Apr 18, 2025 11:24 am
OOM with supercell, vasp_gam

Last post by michael_wolloch « Fri Apr 18, 2025 10:36 am
Replies: 1
by patrizio_graziosi » Fri Apr 18, 2025 6:25 am

1 Replies

1523 Views

Last post by michael_wolloch
Fri Apr 18, 2025 10:36 am
Inconsistent structures from vasp and lammps trajectory using MLFF

Last post by suojiang_zhang1 « Fri Apr 18, 2025 2:11 am
Replies: 4
by suojiang_zhang1 » Mon Apr 14, 2025 10:21 am

4 Replies

31258 Views

Last post by suojiang_zhang1
Fri Apr 18, 2025 2:11 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

2020 Views

Last post by michael_wolloch
Thu Apr 17, 2025 10:24 am
wB97 functionals

Last post by michael_wolloch « Thu Apr 17, 2025 9:13 am
Replies: 1
by giaan_kler-young » Tue Apr 15, 2025 2:20 pm

1 Replies

18851 Views

Last post by michael_wolloch
Thu Apr 17, 2025 9:13 am
Thermal conductivity calculation of light atom containing compounds

Last post by michael_wolloch « Thu Apr 17, 2025 8:31 am
Replies: 1
by tanmoy_paul » Wed Apr 16, 2025 1:29 pm

1 Replies

5792 Views

Last post by michael_wolloch
Thu Apr 17, 2025 8:31 am
Why inner loop and outer loop energy differs by a lot and how to reduce it

Last post by michael_wolloch « Thu Apr 17, 2025 7:44 am
Replies: 1
by mukesh.phy » Wed Apr 16, 2025 5:57 pm

1 Replies

432 Views

Last post by michael_wolloch
Thu Apr 17, 2025 7:44 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

30054 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

170964 Views

Last post by marie-therese.huebsch
Tue Apr 15, 2025 1:23 pm
VCA in alloy

Last post by michael_wolloch « Tue Apr 15, 2025 12:09 pm
Replies: 3
by kaynat_kalvi » Mon Apr 14, 2025 11:05 am

3 Replies

58620 Views

Last post by michael_wolloch
Tue Apr 15, 2025 12:09 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

62814 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

29014 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

74367 Views

Last post by michael_wolloch
Fri Apr 11, 2025 2:37 pm
Is setting ISYM = 0 recommended for structure optimizations?

Last post by michael_wolloch « Fri Apr 11, 2025 12:57 pm
Replies: 1
by asrosen » Thu Apr 10, 2025 8:39 pm

1 Replies

70631 Views

Last post by michael_wolloch
Fri Apr 11, 2025 12:57 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

37952 Views

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

Last post by kaynat_kalvi « Thu Apr 10, 2025 3:40 pm
Replies: 26
by kaynat_kalvi » Mon Feb 17, 2025 10:56 am
1

2
26 Replies

1118137 Views

Last post by kaynat_kalvi
Thu Apr 10, 2025 3:40 pm
EFIELD_PEAD E-field response for excited local state

Last post by oscarlb « Thu Apr 10, 2025 3:03 pm
Replies: 4
by oscarlb » Wed Apr 09, 2025 7:53 am

4 Replies

43022 Views

Last post by oscarlb
Thu Apr 10, 2025 3:03 pm
1D-like charge system

Last post by marie-therese.huebsch « Wed Apr 09, 2025 11:15 am
Replies: 3
by paulanatalia_abufager » Sun Apr 06, 2025 10:09 am

3 Replies

60896 Views

Last post by marie-therese.huebsch
Wed Apr 09, 2025 11:15 am
NVE

Last post by michael_wolloch « Wed Apr 09, 2025 8:05 am
Replies: 1
by reza_namakian1 » Tue Apr 08, 2025 4:41 pm

1 Replies

23156 Views

Last post by michael_wolloch
Wed Apr 09, 2025 8:05 am

New Topic

5517 topics

Page 1 of 276
- Jump to page:
1
2
3
4
5
…
276
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