Using VASP

Moderators: Global Moderator, Moderator

New Topic

5519 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

183646 Views

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

29812 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

79812 Views

Last post by michael_wolloch
Wed Apr 23, 2025 8:21 am
Why inner loop and outer loop energy differs by a lot and how to reduce it

Last post by michael_wolloch « Wed Apr 23, 2025 8:10 am
Replies: 3
by mukesh.phy » Wed Apr 16, 2025 5:57 pm

3 Replies

10266 Views

Last post by michael_wolloch
Wed Apr 23, 2025 8:10 am
Inconsistent structures from vasp and lammps trajectory using MLFF

Last post by andreas.singraber « Wed Apr 23, 2025 8:04 am
Replies: 5
by suojiang_zhang1 » Mon Apr 14, 2025 10:21 am

5 Replies

53383 Views

Last post by andreas.singraber
Wed Apr 23, 2025 8:04 am
Thermal Expansion using MLFF

Last post by ferenc_karsai « Wed Apr 23, 2025 7:54 am
Replies: 1
by Fermi1976 » Tue Apr 22, 2025 7:11 pm

1 Replies

1833 Views

Last post by ferenc_karsai
Wed Apr 23, 2025 7:54 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

12276 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

2936 Views

Last post by fabien_tran1
Tue Apr 22, 2025 7:38 pm
wannier90.amn files not being produced

Last post by sakidja_577 « Tue Apr 22, 2025 6:50 pm
Replies: 2
by sakidja_577 » Sat Nov 16, 2024 5:05 pm

2 Replies

7786 Views

Last post by sakidja_577
Tue Apr 22, 2025 6:50 pm
OOM with supercell, vasp_gam

Last post by patrizio_graziosi « Tue Apr 22, 2025 9:06 am
Replies: 2
by patrizio_graziosi » Fri Apr 18, 2025 6:25 am

2 Replies

15571 Views

Last post by patrizio_graziosi
Tue Apr 22, 2025 9:06 am
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

26363 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

24774 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

60630 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

11115 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

36929 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

178845 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

65266 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

69584 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

32615 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

78030 Views

Last post by michael_wolloch
Fri Apr 11, 2025 2:37 pm

New Topic

5519 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