Using VASP

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K-point integration and ISMEAR for ML training of metals and insulators

Last post by alexey.tal « Thu Jan 30, 2025 1:31 pm
Replies: 1
by akretschmer » Thu Jan 30, 2025 11:42 am

1 Replies

8729 Views

Last post by alexey.tal
Thu Jan 30, 2025 1:31 pm
Developing Machine Learning Interatomic Potentials in VASP for Use in LAMMPS

Last post by alexey.tal « Thu Jan 30, 2025 8:57 am
Replies: 1
by Asmabi Thottahill » Wed Jan 29, 2025 6:01 pm

1 Replies

7228 Views

Last post by alexey.tal
Thu Jan 30, 2025 8:57 am
POSCAR file for supercell..

Last post by alexey.tal « Thu Jan 30, 2025 8:40 am
Replies: 1
by Dhanish Sidhik » Wed Jan 29, 2025 10:37 pm

1 Replies

6505 Views

Last post by alexey.tal
Thu Jan 30, 2025 8:40 am
High-temperature low-scaling GW calculation

Last post by ahampel « Thu Jan 30, 2025 8:35 am
Replies: 6
by bprobinson102 » Mon Jan 13, 2025 7:53 pm

6 Replies

18507 Views

Last post by ahampel
Thu Jan 30, 2025 8:35 am
Phonon: Linear Response, Force constants, Hessian Elements not written

Last post by ahampel « Thu Jan 30, 2025 8:18 am
Replies: 10
by bolariso » Mon Jan 13, 2025 12:45 pm

10 Replies

26804 Views

Last post by ahampel
Thu Jan 30, 2025 8:18 am
AIMD with ML Force-field and external Electric Field

Last post by alexey.tal « Wed Jan 29, 2025 1:45 pm
Replies: 5
by santanumahapatra » Tue Jan 28, 2025 10:09 am

5 Replies

12503 Views

Last post by alexey.tal
Wed Jan 29, 2025 1:45 pm
Charged systems

Last post by ahampel « Wed Jan 29, 2025 8:34 am
Replies: 3
by jess_white » Tue Jan 21, 2025 8:38 am

3 Replies

12155 Views

Last post by ahampel
Wed Jan 29, 2025 8:34 am
HSE06 setup nullifies initial magnetic moments

Last post by christopher_sheldon1 « Tue Jan 28, 2025 2:24 pm
Replies: 2
by eva_pospisilova » Tue Dec 31, 2024 10:57 pm

2 Replies

9837 Views

Last post by christopher_sheldon1
Tue Jan 28, 2025 2:24 pm
Issues with NEB calculation

Last post by alexey.tal « Tue Jan 28, 2025 8:07 am
Replies: 1
by shi_li » Mon Jan 27, 2025 7:08 pm

1 Replies

5910 Views

Last post by alexey.tal
Tue Jan 28, 2025 8:07 am
Error reading KPOINTS file while performing HSE06 calcualtion

Last post by naveen_sharma « Tue Jan 28, 2025 4:14 am
Replies: 2
by naveen_sharma » Mon Jan 27, 2025 9:08 am

2 Replies

5124 Views

Last post by naveen_sharma
Tue Jan 28, 2025 4:14 am
Using VASP's ML-FF in 3rd party MD packages

Last post by andreas.singraber « Mon Jan 27, 2025 9:32 am
Replies: 8
by Jatin19k » Sat Mar 05, 2022 6:42 am

8 Replies

28239 Views

Last post by andreas.singraber
Mon Jan 27, 2025 9:32 am
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

16674 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

19906 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

20095 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

15516 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

7053 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

7785 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

12513 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

10680 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

8605 Views

Last post by ahampel
Wed Jan 22, 2025 9:14 am

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