Using VASP

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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

3467 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

2478 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

3333 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

3300 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

2350 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

2748 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

2819 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

3212 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

2837 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

6142 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

2495 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

3120 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

3438 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

2690 Views

Last post by henrique_miranda
Mon Nov 13, 2023 1:03 pm
Availability of previous POTCAR files

Last post by kevintibbetts « Tue Nov 07, 2023 6:44 pm
Replies: 2
by kevintibbetts » Fri Nov 03, 2023 1:50 pm

2 Replies

5495 Views

Last post by kevintibbetts
Tue Nov 07, 2023 6:44 pm
Concatenating band structure plots using py4vasp

Last post by henrique_miranda « Tue Nov 07, 2023 8:14 am
Replies: 1
by hatedark1 » Mon Nov 06, 2023 6:39 pm

1 Replies

9730 Views

Last post by henrique_miranda
Tue Nov 07, 2023 8:14 am
VASP_GPU Performance Issue

Last post by marie-therese.huebsch « Mon Nov 06, 2023 11:26 am
Replies: 1
by burakgurlek » Tue Oct 24, 2023 1:12 pm

1 Replies

5471 Views

Last post by marie-therese.huebsch
Mon Nov 06, 2023 11:26 am
VASP stops LCALCPOL berry phase calculation by incorrectly identifying semiconductor as metal

Last post by pedro_melo « Mon Nov 06, 2023 9:57 am
Replies: 2
by anish_kumar » Fri Jul 14, 2023 1:17 am

2 Replies

16067 Views

Last post by pedro_melo
Mon Nov 06, 2023 9:57 am
Can MLFF way be effective in studying magnetic materials?

Last post by ferenc_karsai « Mon Nov 06, 2023 8:37 am
Replies: 1
by wdovew » Tue Oct 31, 2023 2:43 pm

1 Replies

9673 Views

Last post by ferenc_karsai
Mon Nov 06, 2023 8:37 am
Stress matrix after NEB project (eV)

Last post by martin.schlipf « Mon Nov 06, 2023 8:13 am
Replies: 3
by madhavan_nampoothiri » Fri Oct 20, 2023 9:27 am

3 Replies

14592 Views

Last post by martin.schlipf
Mon Nov 06, 2023 8:13 am

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