Using VASP

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How to best sample elements with few atoms in the cell during MLFF training

Last post by henrique_miranda « Fri May 30, 2025 7:25 am
Replies: 9
by xiaolin_liu1 » Tue May 27, 2025 7:32 pm

9 Replies

5471 Views

Last post by henrique_miranda
Fri May 30, 2025 7:25 am
Thermal Expansion using AIMD

Last post by Fermi1976 « Wed May 28, 2025 9:52 pm
Replies: 6
by Fermi1976 » Wed May 14, 2025 7:07 pm

6 Replies

11054 Views

Last post by Fermi1976
Wed May 28, 2025 9:52 pm
Band structure calculation stops with KPOINTS_OPT file

Last post by henrique_miranda « Mon May 26, 2025 9:50 am
Replies: 6
by shweta_choudhary » Mon May 19, 2025 4:17 pm

6 Replies

5809 Views

Last post by henrique_miranda
Mon May 26, 2025 9:50 am
Parallelization Recommendation

Last post by henrique_miranda « Mon May 26, 2025 8:13 am
Replies: 16
by Abdulrahman_Allangawi » Tue May 20, 2025 7:39 am
1

2
16 Replies

11999 Views

Last post by henrique_miranda
Mon May 26, 2025 8:13 am
Draw an absorption spectrum using VASP output files

Last post by henrique_miranda « Mon May 26, 2025 7:52 am
Replies: 1
by Jike.Wang » Sat May 24, 2025 4:26 am

1 Replies

2437 Views

Last post by henrique_miranda
Mon May 26, 2025 7:52 am
KSPACING_OPT

Last post by henrique_miranda « Mon May 26, 2025 7:41 am
Replies: 1
by asrosen » Sun May 25, 2025 12:47 am

1 Replies

2369 Views

Last post by henrique_miranda
Mon May 26, 2025 7:41 am
Error with running MD calculations with dipole and electric field

Last post by jonathan_lahnsteiner2 « Mon May 26, 2025 5:42 am
Replies: 5
by Abdulrahman_Allangawi » Thu May 08, 2025 2:43 pm

5 Replies

9983 Views

Last post by jonathan_lahnsteiner2
Mon May 26, 2025 5:42 am
How to implement Metadynamics

Last post by jonathan_lahnsteiner2 « Fri May 23, 2025 1:34 pm
Replies: 7
by mo_salha » Thu Apr 24, 2025 10:56 am

7 Replies

24072 Views

Last post by jonathan_lahnsteiner2
Fri May 23, 2025 1:34 pm
exclude atoms in D3 dispersion correction

Last post by henrique_miranda « Fri May 23, 2025 1:09 pm
Replies: 7
by marco_vitek » Wed Nov 16, 2022 3:51 pm

7 Replies

16683 Views

Last post by henrique_miranda
Fri May 23, 2025 1:09 pm
Which Energy Value to Use for Binding Energy Calculations in VASP?

Last post by jonathan_lahnsteiner2 « Fri May 23, 2025 7:22 am
Replies: 15
by hszhao.cn@gmail.com » Fri May 09, 2025 3:25 am
1

2
15 Replies

20000 Views

Last post by jonathan_lahnsteiner2
Fri May 23, 2025 7:22 am
Temperature-Pressure Dependent Elastic Tensors in VASP.

Last post by jonathan_lahnsteiner2 « Fri May 23, 2025 7:09 am
Replies: 1
by hszhao.cn@gmail.com » Fri May 16, 2025 12:59 am

1 Replies

3922 Views

Last post by jonathan_lahnsteiner2
Fri May 23, 2025 7:09 am
Issue with charged adsorption energy calculations

Last post by jess_white « Thu May 22, 2025 4:02 pm
Replies: 2
by jess_white » Tue Apr 29, 2025 5:19 am

2 Replies

11234 Views

Last post by jess_white
Thu May 22, 2025 4:02 pm
Wannier90 bands

Last post by mtardieux « Thu May 22, 2025 8:58 am
Replies: 2
by mtardieux » Wed May 21, 2025 3:30 pm

2 Replies

2750 Views

Last post by mtardieux
Thu May 22, 2025 8:58 am
Projected density of states is greater than total

Last post by alexander_duong « Wed May 21, 2025 7:26 pm
Replies: 2
by alexander_duong » Fri May 16, 2025 6:00 pm

2 Replies

3689 Views

Last post by alexander_duong
Wed May 21, 2025 7:26 pm
Warning: number of bands has been changed from the values supplied in the INCAR file

Last post by shweta_choudhary « Wed May 21, 2025 5:43 am
Replies: 2
by shweta_choudhary » Tue May 20, 2025 12:24 pm

2 Replies

2621 Views

Last post by shweta_choudhary
Wed May 21, 2025 5:43 am
Inconsistent dipole moment value for 2d ferroelectric material

Last post by fabien_tran1 « Tue May 20, 2025 9:36 pm
Replies: 5
by yujia_teng » Fri May 02, 2025 2:11 am

5 Replies

12397 Views

Last post by fabien_tran1
Tue May 20, 2025 9:36 pm
Error when using HSE hybrid functional and IVdW in version 6

Last post by vvildosola « Tue May 20, 2025 7:14 pm
Replies: 13
by vvildosola » Wed Feb 21, 2024 2:10 pm

13 Replies

19621 Views

Last post by vvildosola
Tue May 20, 2025 7:14 pm
wannier90.amn files not being produced

Last post by sakidja_577 « Tue May 20, 2025 4:46 pm
Replies: 8
by sakidja_577 » Sat Nov 16, 2024 5:05 pm

8 Replies

28726 Views

Last post by sakidja_577
Tue May 20, 2025 4:46 pm
Memory issue with TDDFT calculation

Last post by shweta_choudhary « Tue May 20, 2025 12:12 pm
Replies: 16
by shweta_choudhary » Fri May 02, 2025 10:20 am
1

2
16 Replies

29342 Views

Last post by shweta_choudhary
Tue May 20, 2025 12:12 pm
No DFT-D parameters for this functional. They have to beassigned manually in INCAR.

Last post by Kun Tao « Sun May 18, 2025 11:06 pm
Replies: 2
by Kun Tao » Sun May 18, 2025 7:24 am

2 Replies

2420 Views

Last post by Kun Tao
Sun May 18, 2025 11:06 pm

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