Using VASP

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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

20942 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

4777 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

4575 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

13990 Views

Last post by jonathan_lahnsteiner2
Mon May 26, 2025 5:42 am
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

21982 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

30393 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

6340 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

15907 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

5313 Views

Last post by mtardieux
Thu May 22, 2025 8:58 am
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

4841 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

16418 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

23783 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

34278 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

39743 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

4370 Views

Last post by Kun Tao
Sun May 18, 2025 11:06 pm
G0W0R output clarification

Last post by bprobinson102 « Fri May 16, 2025 3:28 pm
Replies: 2
by bprobinson102 » Thu May 15, 2025 9:52 pm

2 Replies

7292 Views

Last post by bprobinson102
Fri May 16, 2025 3:28 pm
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

10938 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

6014 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

4279 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

6820 Views

Last post by manoj_wijesingha
Thu May 15, 2025 7:07 pm

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