Using VASP

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Error in MD annealing simulation with ML potential

Last post by andreas.singraber « Mon Jan 27, 2025 9:31 am
Replies: 13
by renjie_chen1 » Mon Sep 09, 2024 7:45 am

13 Replies

20616 Views

Last post by andreas.singraber
Mon Jan 27, 2025 9:31 am
can the trained ML_FF be used in the third part MD code? such as LAMMPS

Last post by andreas.singraber « Mon Jan 27, 2025 9:20 am
Replies: 2
by suojiang_zhang1 » Mon Nov 25, 2024 12:15 pm

2 Replies

21186 Views

Last post by andreas.singraber
Mon Jan 27, 2025 9:20 am
Inquiry about VASP interfacing with LAMMPS

Last post by andreas.singraber « Mon Jan 27, 2025 9:18 am
Replies: 2
by bolariso » Wed Nov 27, 2024 9:59 am

2 Replies

21357 Views

Last post by andreas.singraber
Mon Jan 27, 2025 9:18 am
About the INCLUDE_ML variable used in makefile.include for vasp.6.5.0.

Last post by andreas.singraber « Mon Jan 27, 2025 8:50 am
Replies: 4
by hszhao.cn@gmail.com » Sun Dec 22, 2024 5:47 am

4 Replies

17291 Views

Last post by andreas.singraber
Mon Jan 27, 2025 8:50 am
How to check if ML_FF refitting is successful?

Last post by ahampel « Fri Jan 24, 2025 12:55 pm
Replies: 3
by akretschmer » Mon Jan 20, 2025 10:25 am

3 Replies

8502 Views

Last post by ahampel
Fri Jan 24, 2025 12:55 pm
Some Questions about Elastic Tensor Calculations in VASP: Dimensionality Applicability and Experimental Deviation.

Last post by ahampel « Fri Jan 24, 2025 10:31 am
Replies: 3
by hszhao.cn@gmail.com » Wed Jan 22, 2025 1:21 pm

3 Replies

9337 Views

Last post by ahampel
Fri Jan 24, 2025 10:31 am
slab dipole moment correction in VASP

Last post by ymantz « Thu Jan 23, 2025 9:59 pm
Replies: 2
by ymantz » Tue Nov 19, 2024 2:23 pm

2 Replies

13912 Views

Last post by ymantz
Thu Jan 23, 2025 9:59 pm
WAVEDER with and without PEAD

Last post by ahampel « Wed Jan 22, 2025 1:05 pm
Replies: 6
by xiaoming_wang » Sun Jan 19, 2025 6:52 am

6 Replies

12825 Views

Last post by ahampel
Wed Jan 22, 2025 1:05 pm
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

10586 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

8951 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

30291 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

8297 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

18924 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

9812 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

13251 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

10368 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

26820 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

9985 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

18464 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

14821 Views

Last post by christopher_sheldon1
Thu Jan 09, 2025 9:04 am

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