Using VASP

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electronic structure coming out to be metallic while it should be semiconducting

Last post by fakir_chand1 « Tue Jan 14, 2025 4:51 am
Replies: 9
by fakir_chand1 » Thu Dec 26, 2024 9:43 am

9 Replies

13370 Views

Last post by fakir_chand1
Tue Jan 14, 2025 4:51 am
Syntax of SOC matrix in OUTCAR

Last post by andreas.singraber « Mon Jan 13, 2025 4:11 pm
Replies: 1
by asgharali_jan » Sun Dec 29, 2024 6:01 am

1 Replies

5404 Views

Last post by andreas.singraber
Mon Jan 13, 2025 4:11 pm
Inquiry Regarding Issues with VASP 6.5 Upgrade

Last post by christopher_sheldon1 « Fri Jan 10, 2025 10:50 am
Replies: 8
by sunw_ujn » Tue Jan 07, 2025 1:39 pm

8 Replies

5835 Views

Last post by christopher_sheldon1
Fri Jan 10, 2025 10:50 am
Issue with MD simulation: NaN values and RSPHER internal ERROR

Last post by christopher_sheldon1 « Thu Jan 09, 2025 9:04 am
Replies: 6
by pablog._lustemberg1 » Thu Jan 02, 2025 11:42 am

6 Replies

4234 Views

Last post by christopher_sheldon1
Thu Jan 09, 2025 9:04 am
Elastic constants of MgCO3

Last post by christopher_sheldon1 « Thu Jan 09, 2025 8:17 am
Replies: 3
by alina_zakrjevsky » Tue Jan 07, 2025 4:53 pm

3 Replies

2114 Views

Last post by christopher_sheldon1
Thu Jan 09, 2025 8:17 am
Issue with MD of H₂O in hexagonal unit cell (NaN values and errors)

Last post by christopher_sheldon1 « Wed Jan 08, 2025 2:46 pm
Replies: 6
by pablog._lustemberg1 » Thu Jan 02, 2025 12:01 pm

6 Replies

3288 Views

Last post by christopher_sheldon1
Wed Jan 08, 2025 2:46 pm
how to calculate boltzmann transport properties with electron-phonon coupling by vasp-6.5.0

Last post by christopher_sheldon1 « Wed Jan 08, 2025 11:14 am
Replies: 1
by sudhir-mjpru » Mon Jan 06, 2025 7:23 am

1 Replies

1649 Views

Last post by christopher_sheldon1
Wed Jan 08, 2025 11:14 am
Running electric field calculations on gpu

Last post by jonathan_schmidt « Tue Jan 07, 2025 1:49 pm
Replies: 4
by jonathan_schmidt » Thu Sep 19, 2024 2:37 pm

4 Replies

7660 Views

Last post by jonathan_schmidt
Tue Jan 07, 2025 1:49 pm
Missing citation in Electron-phonon interactions Wiki

Last post by christopher_sheldon1 « Tue Jan 07, 2025 10:17 am
Replies: 1
by alex » Mon Jan 06, 2025 8:30 am

1 Replies

1818 Views

Last post by christopher_sheldon1
Tue Jan 07, 2025 10:17 am
Optimization of an anionic MOF in VASP

Last post by christopher_sheldon1 « Tue Jan 07, 2025 10:04 am
Replies: 1
by shelaka_15 » Thu Dec 26, 2024 5:45 am

1 Replies

4787 Views

Last post by christopher_sheldon1
Tue Jan 07, 2025 10:04 am
Setting ICONST file with Centre of Mass as Collective Variable

Last post by christopher_sheldon1 « Tue Jan 07, 2025 9:46 am
Replies: 1
by pranav_roy » Sun Dec 22, 2024 3:48 am

1 Replies

5115 Views

Last post by christopher_sheldon1
Tue Jan 07, 2025 9:46 am
Raman calculation for bulk- Si and C

Last post by tomohisa_ogawa « Mon Jan 06, 2025 7:49 am
Replies: 4
by tomohisa_ogawa » Fri Dec 20, 2024 5:37 am

4 Replies

10566 Views

Last post by tomohisa_ogawa
Mon Jan 06, 2025 7:49 am
Guidance on Force Convergence

Last post by christopher_sheldon1 « Thu Jan 02, 2025 10:41 am
Replies: 1
by shaun_tay » Mon Dec 30, 2024 5:30 am

1 Replies

6855 Views

Last post by christopher_sheldon1
Thu Jan 02, 2025 10:41 am
Truble with FERWE tag

Last post by xin_zhao « Tue Dec 31, 2024 4:07 am
Replies: 3
by Jianguo Si » Mon Dec 23, 2024 3:01 pm

3 Replies

8044 Views

Last post by xin_zhao
Tue Dec 31, 2024 4:07 am
OSZICAR never updated during training a Force field

Last post by exk301 « Tue Dec 24, 2024 12:13 am
Replies: 6
by exk301 » Thu Dec 12, 2024 8:13 pm

6 Replies

13039 Views

Last post by exk301
Tue Dec 24, 2024 12:13 am
About the -Duse_bse_te option in vasp.6.5.0.

Last post by hszhao.cn@gmail.com « Mon Dec 23, 2024 2:09 pm
Replies: 2
by hszhao.cn@gmail.com » Sun Dec 22, 2024 5:41 am

2 Replies

6189 Views

Last post by hszhao.cn@gmail.com
Mon Dec 23, 2024 2:09 pm
Assistance with Excited State Calculations Using FERWE and FERDO Tags in VASP

Last post by priyanka_mishra « Mon Dec 23, 2024 12:37 am
Replies: 4
by priyanka_mishra » Wed Dec 18, 2024 11:40 am

4 Replies

9589 Views

Last post by priyanka_mishra
Mon Dec 23, 2024 12:37 am
Non-constant vacuum potential with dipole corrections enabled

Last post by brennc43 « Fri Dec 20, 2024 4:34 pm
Replies: 2
by brennc43 » Fri Dec 20, 2024 12:34 pm

2 Replies

5548 Views

Last post by brennc43
Fri Dec 20, 2024 4:34 pm
optical calculations

Last post by IBRAHIM « Fri Dec 20, 2024 2:56 pm
Replies: 4
by IBRAHIM » Fri Dec 20, 2024 2:09 pm

4 Replies

6425 Views

Last post by IBRAHIM
Fri Dec 20, 2024 2:56 pm
Inquiry About POTCAR Selection for Regular GGA Functional Calculations

Last post by andreas.singraber « Fri Dec 20, 2024 10:20 am
Replies: 1
by fei_shuang » Thu Dec 19, 2024 12:16 pm

1 Replies

5387 Views

Last post by andreas.singraber
Fri Dec 20, 2024 10:20 am

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