Using VASP

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Electron-Phonon potential (VASP+Phelel): Unable to find PAW Strength parameters and Augmentation Charge parameters

Last post by ahampel « Wed Jan 22, 2025 9:14 am
Replies: 5
by mukhtiyar_singh » Fri Jan 17, 2025 10:30 am

5 Replies

10414 Views

Last post by ahampel
Wed Jan 22, 2025 9:14 am
recalculate W for EVGW0?

Last post by ahampel « Mon Jan 20, 2025 2:08 pm
Replies: 3
by xiaoming_wang » Fri Jan 17, 2025 2:20 pm

3 Replies

8844 Views

Last post by ahampel
Mon Jan 20, 2025 2:08 pm
KERNEL TRUNCATION

Last post by christopher_sheldon1 « Fri Jan 17, 2025 2:22 pm
Replies: 13
by reza_namakian1 » Tue Jan 07, 2025 6:45 pm

13 Replies

29700 Views

Last post by christopher_sheldon1
Fri Jan 17, 2025 2:22 pm
Influence of the density gradient

Last post by ahampel « Fri Jan 17, 2025 1:45 pm
Replies: 3
by ronald_redmer1 » Thu Jan 16, 2025 12:47 pm

3 Replies

8172 Views

Last post by ahampel
Fri Jan 17, 2025 1:45 pm
Error: RATTLE_vel algorithm did not converge!

Last post by renjie_chen1 « Thu Jan 16, 2025 9:42 am
Replies: 9
by renjie_chen1 » Wed Jan 01, 2025 8:05 am

9 Replies

18702 Views

Last post by renjie_chen1
Thu Jan 16, 2025 9:42 am
geometric optimization of PtSSe bilayer giving unsatisfactory results

Last post by fakir_chand1 « Wed Jan 15, 2025 4:52 am
Replies: 4
by fakir_chand1 » Mon Jan 13, 2025 8:59 am

4 Replies

9669 Views

Last post by fakir_chand1
Wed Jan 15, 2025 4:52 am
Re: ICORELEVEL Ti L-edge spectra

Last post by alexey.tal « Tue Jan 14, 2025 2:08 pm
Replies: 3
by joebiv98 » Fri Dec 20, 2024 5:58 pm

3 Replies

13141 Views

Last post by alexey.tal
Tue Jan 14, 2025 2:08 pm
About the available experimental magnetic moment database suitable for vasp's MAGMOM tag.

Last post by christopher_sheldon1 « Tue Jan 14, 2025 10:37 am
Replies: 4
by hszhao.cn@gmail.com » Sat Jan 11, 2025 2:43 am

4 Replies

10221 Views

Last post by christopher_sheldon1
Tue Jan 14, 2025 10:37 am
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

26589 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

9914 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

18219 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

14612 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

8424 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

12618 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

6119 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

14068 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

6327 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

9458 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

9494 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

18044 Views

Last post by tomohisa_ogawa
Mon Jan 06, 2025 7:49 am

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