Using VASP

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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

43485 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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2
22 Replies

93007 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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2
17 Replies

73075 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

13712 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

13333 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

24940 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

92167 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

59772 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

28982 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

26005 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

19814 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

9802 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

8122 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

7318 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

20286 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

29333 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

13938 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

13417 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

10895 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

6789 Views

Last post by alexey.tal
Tue Jan 28, 2025 8:07 am

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