Using VASP

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Issue with LORBIT = 11/12 and Empty DOSCAR File in VASP 5.4.4 GPU Version

Last post by alok_shukla1 « Fri May 16, 2025 1:31 pm
Replies: 4
by alok_shukla1 » Wed May 14, 2025 7:22 am

4 Replies

11108 Views

Last post by alok_shukla1
Fri May 16, 2025 1:31 pm
LPEAD for gamma-only

Last post by jonathan_lahnsteiner2 « Fri May 16, 2025 1:12 pm
Replies: 1
by xiaoming_wang » Mon May 12, 2025 6:07 pm

1 Replies

6149 Views

Last post by jonathan_lahnsteiner2
Fri May 16, 2025 1:12 pm
plotting absorption coefficient and other optical results using py4vasp

Last post by jonathan_lahnsteiner2 « Fri May 16, 2025 11:33 am
Replies: 1
by asiyeh_shokri2 » Fri May 16, 2025 11:07 am

1 Replies

4397 Views

Last post by jonathan_lahnsteiner2
Fri May 16, 2025 11:33 am
When running the simulations, it shows "invalid memory reference"

Last post by manoj_wijesingha « Thu May 15, 2025 7:07 pm
Replies: 3
by manoj_wijesingha » Tue May 13, 2025 7:30 pm

3 Replies

6966 Views

Last post by manoj_wijesingha
Thu May 15, 2025 7:07 pm
Thermal Expansion using MLFF

Last post by ferenc_karsai « Thu May 15, 2025 1:34 pm
Replies: 8
by Fermi1976 » Tue Apr 22, 2025 7:11 pm

8 Replies

38733 Views

Last post by ferenc_karsai
Thu May 15, 2025 1:34 pm
seg fault

Last post by jpg « Wed May 14, 2025 8:42 pm
Replies: 2
by jpg » Mon May 12, 2025 6:08 pm

2 Replies

7957 Views

Last post by jpg
Wed May 14, 2025 8:42 pm
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

8701 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

5367 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

11040 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

4182 Views

Last post by speelman_tom
Tue May 13, 2025 9:31 am
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

142845 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

8036 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

5263 Views

Last post by jonathan_lahnsteiner2
Mon May 12, 2025 12:07 pm
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

3309 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

5391 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

7286 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

9952 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

5959 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

14485 Views

Last post by anwin_john1
Mon May 05, 2025 5:46 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

18833 Views

Last post by henrique_miranda
Fri May 02, 2025 9:55 am

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