Using VASP

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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

3131 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

1434 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

2299 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

1140 Views

Last post by christopher_sheldon1
Wed Jan 08, 2025 11:14 am
About the INCLUDE_ML variable used in makefile.include for vasp.6.5.0.

Last post by andreas.singraber « Wed Jan 08, 2025 10:27 am
Replies: 2
by hszhao.cn@gmail.com » Sun Dec 22, 2024 5:47 am

2 Replies

5333 Views

Last post by andreas.singraber
Wed Jan 08, 2025 10:27 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

5658 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

1305 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

3519 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

3394 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

7352 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

6206 Views

Last post by christopher_sheldon1
Thu Jan 02, 2025 10:41 am
HSE06 setup nullifies initial magnetic moments

Last post by eva_pospisilova « Tue Dec 31, 2024 10:57 pm

by eva_pospisilova » Tue Dec 31, 2024 10:57 pm

0 Replies

1287 Views

Last post by eva_pospisilova
Tue Dec 31, 2024 10:57 pm
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

6214 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

7757 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

4313 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

6452 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

3567 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

4069 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

3462 Views

Last post by andreas.singraber
Fri Dec 20, 2024 10:20 am
Large BSE matrix diagonalization

Last post by xiaoming_wang « Thu Dec 19, 2024 2:32 pm
Replies: 11
by xiaoming_wang » Mon Dec 09, 2024 1:16 am

11 Replies

9851 Views

Last post by xiaoming_wang
Thu Dec 19, 2024 2:32 pm

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