Using VASP

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Proper workflow for an HSE06 calculation including SOC

Last post by hatedark1 « Wed Feb 05, 2025 6:26 pm
Replies: 5
by hatedark1 » Wed Mar 06, 2024 5:31 pm

5 Replies

45698 Views

Last post by hatedark1
Wed Feb 05, 2025 6:26 pm
MLFF stages of training

Last post by mghosh « Tue Feb 04, 2025 7:54 pm
Replies: 12
by dylan_durkee » Mon Apr 24, 2023 3:26 pm

12 Replies

69292 Views

Last post by mghosh
Tue Feb 04, 2025 7:54 pm
How to check the Convergence Performance using VASP.6.5.0

Last post by manoj_wijesingha « Tue Feb 04, 2025 5:38 pm
Replies: 4
by manoj_wijesingha » Mon Feb 03, 2025 11:02 pm

4 Replies

25817 Views

Last post by manoj_wijesingha
Tue Feb 04, 2025 5:38 pm
ML training beyond the boiling point

Last post by alexey.tal « Tue Feb 04, 2025 5:04 pm
Replies: 1
by akretschmer » Tue Feb 04, 2025 1:43 pm

1 Replies

15821 Views

Last post by alexey.tal
Tue Feb 04, 2025 5:04 pm
differentiate between these two types of oxygen atoms for machine learning simulations

Last post by alexey.tal « Tue Feb 04, 2025 2:14 pm
Replies: 7
by aijitha_john » Tue Feb 04, 2025 9:12 am

7 Replies

41107 Views

Last post by alexey.tal
Tue Feb 04, 2025 2:14 pm
VASP.6.5.0: The wannier interface is returning 128 projections while NUM_WANN is 104.

Last post by christopher_sheldon1 « Tue Feb 04, 2025 11:09 am
Replies: 22
by hszhao.cn@gmail.com » Thu Jan 02, 2025 2:09 am
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22 Replies

84164 Views

Last post by christopher_sheldon1
Tue Feb 04, 2025 11:09 am
NEB and geometry relaxation with Electric field

Last post by ahampel « Tue Feb 04, 2025 10:35 am
Replies: 17
by santanumahapatra » Tue Jan 14, 2025 6:34 pm
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17 Replies

65895 Views

Last post by ahampel
Tue Feb 04, 2025 10:35 am
Extracting a PES from VASP runs

Last post by alexey.tal « Tue Feb 04, 2025 10:01 am
Replies: 1
by melissa_sanseverino » Mon Feb 03, 2025 7:32 pm

1 Replies

12563 Views

Last post by alexey.tal
Tue Feb 04, 2025 10:01 am
VASP6.5 installation procedure

Last post by alexey.tal « Tue Feb 04, 2025 9:01 am
Replies: 1
by Davron Kurbanov » Tue Feb 04, 2025 8:50 am

1 Replies

12174 Views

Last post by alexey.tal
Tue Feb 04, 2025 9:01 am
Spin Orbit Coupling Calculation in VASP 6.4.3

Last post by ahampel « Tue Feb 04, 2025 8:28 am
Replies: 5
by trongnhan_duong » Mon Jan 13, 2025 7:41 am

5 Replies

23150 Views

Last post by ahampel
Tue Feb 04, 2025 8:28 am
Bandstructure with external Electric field

Last post by santanumahapatra « Tue Feb 04, 2025 4:40 am
Replies: 10
by santanumahapatra » Thu Jan 30, 2025 2:32 pm

10 Replies

89585 Views

Last post by santanumahapatra
Tue Feb 04, 2025 4:40 am
Hydrid functional

Last post by alexey.tal « Mon Feb 03, 2025 5:30 pm
Replies: 6
by magorzata_makowska-janusik1 » Thu Jan 30, 2025 1:58 pm

6 Replies

57870 Views

Last post by alexey.tal
Mon Feb 03, 2025 5:30 pm
Phonons of U3Si2

Last post by ahampel « Mon Feb 03, 2025 4:21 pm
Replies: 6
by Fermi1976 » Sun Jan 19, 2025 4:10 am

6 Replies

27041 Views

Last post by ahampel
Mon Feb 03, 2025 4:21 pm
About LDAUL

Last post by alexey.tal « Mon Feb 03, 2025 12:26 pm
Replies: 3
by pooja_rani » Fri Jan 31, 2025 10:46 am

3 Replies

24436 Views

Last post by alexey.tal
Mon Feb 03, 2025 12:26 pm
Temperature skyrocketing for MLFF MD

Last post by mario_Japan « Sun Feb 02, 2025 4:45 pm
Replies: 4
by mario_Japan » Mon Jan 27, 2025 8:19 am

4 Replies

18318 Views

Last post by mario_Japan
Sun Feb 02, 2025 4:45 pm
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

8578 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

7112 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

6406 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

18304 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

26493 Views

Last post by ahampel
Thu Jan 30, 2025 8:18 am

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