Using VASP

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LCHIMAG with slightly doped semiconducting/metallic systems

Last post by meb444 « Thu Nov 23, 2023 4:21 pm
Replies: 2
by meb444 » Wed Nov 22, 2023 6:29 pm

2 Replies

4710 Views

Last post by meb444
Thu Nov 23, 2023 4:21 pm
NCORE warning during NEB calculation

Last post by fabien_tran1 « Thu Nov 23, 2023 11:07 am
Replies: 1
by julien_steffen » Tue Nov 21, 2023 12:04 pm

1 Replies

4317 Views

Last post by fabien_tran1
Thu Nov 23, 2023 11:07 am
Convergence problem with ALGO=VeryFast and LDIAG=.FALSE.

Last post by fabien_tran1 « Wed Nov 22, 2023 4:55 pm
Replies: 1
by Kousei » Wed Jan 04, 2023 9:39 am

1 Replies

4231 Views

Last post by fabien_tran1
Wed Nov 22, 2023 4:55 pm
Fermi level shift after Wannierization

Last post by ahsan_javed « Wed Nov 22, 2023 12:35 pm
Replies: 4
by ahsan_javed » Fri Nov 17, 2023 1:04 pm

4 Replies

5146 Views

Last post by ahsan_javed
Wed Nov 22, 2023 12:35 pm
restarting GW calculation

Last post by fabien_tran1 « Tue Nov 21, 2023 6:03 pm
Replies: 3
by kdoblhoff » Tue Nov 21, 2023 10:32 am

3 Replies

4342 Views

Last post by fabien_tran1
Tue Nov 21, 2023 6:03 pm
Stress Tensor comparison DFT/ML-FF

Last post by julien_steffen « Tue Nov 21, 2023 11:31 am
Replies: 2
by julien_steffen » Tue Nov 14, 2023 11:24 am

2 Replies

4022 Views

Last post by julien_steffen
Tue Nov 21, 2023 11:31 am
Optimization of small Ru4 cluster with N2 yields nonsensical structure

Last post by julien_steffen « Tue Nov 21, 2023 11:16 am
Replies: 2
by julien_steffen » Tue Nov 14, 2023 3:19 pm

2 Replies

3647 Views

Last post by julien_steffen
Tue Nov 21, 2023 11:16 am
When should a wavecar file definitely be read.

Last post by fabien_tran1 « Tue Nov 21, 2023 10:10 am
Replies: 1
by pranjal222 » Tue Nov 21, 2023 9:51 am

1 Replies

2596 Views

Last post by fabien_tran1
Tue Nov 21, 2023 10:10 am
Problem in visualisation/plots after Phonon calculation using Phonopy

Last post by fabien_tran1 « Tue Nov 21, 2023 8:25 am
Replies: 1
by ybatraiuac@gmail.com » Tue Nov 21, 2023 5:36 am

1 Replies

3631 Views

Last post by fabien_tran1
Tue Nov 21, 2023 8:25 am
meaning of PARCHG for unoccupied bands

Last post by awang95 « Mon Nov 20, 2023 5:09 pm
Replies: 2
by awang95 » Mon Nov 20, 2023 6:41 am

2 Replies

3468 Views

Last post by awang95
Mon Nov 20, 2023 5:09 pm
LEPSILON with metaGGA

Last post by fabien_tran1 « Mon Nov 20, 2023 11:14 am
Replies: 1
by hamza_bouafia_LGP » Wed Nov 15, 2023 9:57 am

1 Replies

2470 Views

Last post by fabien_tran1
Mon Nov 20, 2023 11:14 am
Error in wannier calculation using VASP6.4.1

Last post by henrique_miranda « Mon Nov 20, 2023 7:37 am
Replies: 1
by nirmal_ganguli2 » Mon Nov 20, 2023 6:09 am

1 Replies

2913 Views

Last post by henrique_miranda
Mon Nov 20, 2023 7:37 am
Error "Neighbour not found" Wannier90

Last post by henrique_miranda « Fri Nov 17, 2023 3:54 pm
Replies: 1
by francesco_delodovici » Fri Nov 17, 2023 11:16 am

1 Replies

3019 Views

Last post by henrique_miranda
Fri Nov 17, 2023 3:54 pm
questions about CHGCAR from TD-DFT

Last post by awang95 « Thu Nov 16, 2023 4:55 pm
Replies: 2
by awang95 » Wed Nov 15, 2023 11:39 pm

2 Replies

3417 Views

Last post by awang95
Thu Nov 16, 2023 4:55 pm
ionic relaxation and PES in the excited state (TDDFT or GW/BSE)?

Last post by awang95 « Thu Nov 16, 2023 4:54 pm
Replies: 2
by awang95 » Wed Nov 15, 2023 7:23 pm

2 Replies

3154 Views

Last post by awang95
Thu Nov 16, 2023 4:54 pm
Several questions about ML_ff in VASP

Last post by rwindiks « Thu Nov 16, 2023 10:10 am
Replies: 3
by suojiang_zhang1 » Tue Nov 14, 2023 9:44 am

3 Replies

6640 Views

Last post by rwindiks
Thu Nov 16, 2023 10:10 am
vasp minimization run exits without printing a useful error

Last post by henrique_miranda « Wed Nov 15, 2023 6:08 am
Replies: 1
by jpg » Tue Nov 14, 2023 7:52 pm

1 Replies

2632 Views

Last post by henrique_miranda
Wed Nov 15, 2023 6:08 am
Questions about optB88-vdW settings

Last post by jun_yin2 « Wed Nov 15, 2023 12:50 am
Replies: 2
by jun_yin2 » Tue Nov 14, 2023 1:17 pm

2 Replies

3417 Views

Last post by jun_yin2
Wed Nov 15, 2023 12:50 am
internal ERROR: LINEAR_RESPONSE_DIIS matrix is zero, try to call with LRESET

Last post by jpg « Tue Nov 14, 2023 5:37 pm
Replies: 3
by jpg » Mon Nov 13, 2023 3:44 am

3 Replies

3711 Views

Last post by jpg
Tue Nov 14, 2023 5:37 pm
Give initial velocity in POSCAR for Ab Initio Molecular Dynamics

Last post by henrique_miranda « Mon Nov 13, 2023 1:03 pm
Replies: 1
by Seunghwan_Kwon » Mon Nov 13, 2023 5:07 am

1 Replies

2848 Views

Last post by henrique_miranda
Mon Nov 13, 2023 1:03 pm

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