Using VASP

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Sudden jumps in MLFF energies

Last post by xiaolin_liu1 « Tue May 13, 2025 8:32 pm
Replies: 4
by xiaolin_liu1 » Mon May 12, 2025 5:32 pm

4 Replies

3857 Views

Last post by xiaolin_liu1
Tue May 13, 2025 8:32 pm
A serious error: distance between some ions is very small

Last post by jonathan_lahnsteiner2 « Tue May 13, 2025 4:32 pm
Replies: 1
by bhagyashridevaru_bhat » Tue May 13, 2025 10:58 am

1 Replies

1916 Views

Last post by jonathan_lahnsteiner2
Tue May 13, 2025 4:32 pm
Fermi energy in the conduction band with some functionnals

Last post by jonathan_lahnsteiner2 « Tue May 13, 2025 9:39 am
Replies: 5
by Pierre_Beaujean » Wed May 07, 2025 2:01 pm

5 Replies

4921 Views

Last post by jonathan_lahnsteiner2
Tue May 13, 2025 9:39 am
internal ERROR SETYLM_AUG

Last post by speelman_tom « Tue May 13, 2025 9:31 am
Replies: 2
by speelman_tom » Tue May 13, 2025 8:14 am

2 Replies

1151 Views

Last post by speelman_tom
Tue May 13, 2025 9:31 am
exclude atoms in D3 dispersion correction

Last post by samuel.d.young29.ctr « Mon May 12, 2025 2:23 pm
Replies: 6
by marco_vitek » Wed Nov 16, 2022 3:51 pm

6 Replies

9928 Views

Last post by samuel.d.young29.ctr
Mon May 12, 2025 2:23 pm
VCA in alloy

Last post by michael_wolloch « Mon May 12, 2025 1:35 pm
Replies: 12
by kaynat_kalvi » Mon Apr 14, 2025 11:05 am

12 Replies

122593 Views

Last post by michael_wolloch
Mon May 12, 2025 1:35 pm
Calculating exciton binding energy of α-Al2O3

Last post by jonathan_lahnsteiner2 « Mon May 12, 2025 12:14 pm
Replies: 3
by Jike.Wang » Thu May 08, 2025 11:31 am

3 Replies

3687 Views

Last post by jonathan_lahnsteiner2
Mon May 12, 2025 12:14 pm
Regarding using VASP for a different project

Last post by jonathan_lahnsteiner2 « Mon May 12, 2025 12:07 pm
Replies: 1
by Nishat Tasnim Hiramony » Sat May 10, 2025 5:23 am

1 Replies

1724 Views

Last post by jonathan_lahnsteiner2
Mon May 12, 2025 12:07 pm
Error with running MD calculations with dipole and electric field

Last post by jonathan_lahnsteiner2 « Mon May 12, 2025 7:10 am
Replies: 3
by Abdulrahman_Allangawi » Thu May 08, 2025 2:43 pm

3 Replies

4645 Views

Last post by jonathan_lahnsteiner2
Mon May 12, 2025 7:10 am
Band structure calculations stop with "WARNING: stress and forces are not correct"

Last post by jonathan_lahnsteiner2 « Mon May 12, 2025 7:06 am
Replies: 1
by shweta_choudhary » Sun May 11, 2025 3:28 pm

1 Replies

1027 Views

Last post by jonathan_lahnsteiner2
Mon May 12, 2025 7:06 am
r2SCAN-L electronic convergence

Last post by fabien_tran1 « Sun May 11, 2025 1:08 pm
Replies: 1
by chamara_somarathna » Sat May 10, 2025 2:23 pm

1 Replies

2292 Views

Last post by fabien_tran1
Sun May 11, 2025 1:08 pm
Inquire about the VASP Built-in Functionality for ZPE and Finite-Temperature Corrections.

Last post by jonathan_lahnsteiner2 « Thu May 08, 2025 11:05 am
Replies: 3
by hszhao.cn@gmail.com » Tue May 06, 2025 6:20 am

3 Replies

3575 Views

Last post by jonathan_lahnsteiner2
Thu May 08, 2025 11:05 am
Errors regarding the memory allocations

Last post by manoj_wijesingha « Tue May 06, 2025 4:44 pm
Replies: 4
by manoj_wijesingha » Mon May 05, 2025 3:11 pm

4 Replies

4298 Views

Last post by manoj_wijesingha
Tue May 06, 2025 4:44 pm
Solid Liquid Interface Calculations in VASP

Last post by jonathan_lahnsteiner2 « Tue May 06, 2025 2:48 pm
Replies: 1
by bolariso » Tue May 06, 2025 11:19 am

1 Replies

2671 Views

Last post by jonathan_lahnsteiner2
Tue May 06, 2025 2:48 pm
BRMIX: very serious problems the old and the new charge density differ

Last post by anwin_john1 « Mon May 05, 2025 5:46 am
Replies: 4
by NIDAL@UWM.EDU » Fri Mar 25, 2022 8:56 pm

4 Replies

9946 Views

Last post by anwin_john1
Mon May 05, 2025 5:46 am
Issue with charged adsorption energy calculations

Last post by fabien_tran1 « Fri May 02, 2025 11:13 am
Replies: 1
by jess_white » Tue Apr 29, 2025 5:19 am

1 Replies

6594 Views

Last post by fabien_tran1
Fri May 02, 2025 11:13 am
Phonon spectra from ZG configuration

Last post by henrique_miranda « Fri May 02, 2025 9:55 am
Replies: 3
by nicholas_dimakis1 » Mon Apr 28, 2025 1:32 am

3 Replies

12278 Views

Last post by henrique_miranda
Fri May 02, 2025 9:55 am
Issue with Imaginary Dielectric Function (BSE Calculation) for 4x4 MoS₂

Last post by fabien_tran1 « Fri May 02, 2025 8:28 am
Replies: 5
by shishir1 » Mon Apr 28, 2025 1:29 pm

5 Replies

10350 Views

Last post by fabien_tran1
Fri May 02, 2025 8:28 am
Why inner loop and outer loop energy differs by a lot and how to reduce it

Last post by mukesh.phy « Wed Apr 30, 2025 9:56 pm
Replies: 4
by mukesh.phy » Wed Apr 16, 2025 5:57 pm

4 Replies

25435 Views

Last post by mukesh.phy
Wed Apr 30, 2025 9:56 pm
How to implement Metadynamics

Last post by fabien_tran1 « Wed Apr 30, 2025 11:57 am
Replies: 3
by mo_salha » Thu Apr 24, 2025 10:56 am

3 Replies

16322 Views

Last post by fabien_tran1
Wed Apr 30, 2025 11:57 am

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