Using VASP

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Last post by admin « Mon Sep 24, 2018 1:44 pm

by admin » Mon Sep 24, 2018 1:44 pm

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Last post by admin
Mon Sep 24, 2018 1:44 pm
Atoms are in the same position. Unable to run.

Last post by fabien_tran1 « Wed Nov 29, 2023 11:21 am
Replies: 3
by pranjal222 » Tue Nov 28, 2023 6:27 pm

3 Replies

119 Views

Last post by fabien_tran1
Wed Nov 29, 2023 11:21 am
No WAVECAR output using MLFF?

Last post by ferenc_karsai « Tue Nov 28, 2023 1:47 pm
Replies: 7
by jdrewitt » Mon Jun 12, 2023 10:34 am

7 Replies

2334 Views

Last post by ferenc_karsai
Tue Nov 28, 2023 1:47 pm
Ignoring ALGO Fast warnings

Last post by marie-therese.huebsch « Tue Nov 28, 2023 7:54 am
Replies: 4
by jeremiah » Fri May 12, 2023 10:36 pm

4 Replies

2352 Views

Last post by marie-therese.huebsch
Tue Nov 28, 2023 7:54 am
Moddeling aqueous Potassium Hydroxide, energy drifts in AIMD calculations

Last post by marie-therese.huebsch « Tue Nov 28, 2023 7:47 am
Replies: 6
by jelle_lagerweij » Mon Oct 23, 2023 10:10 am

6 Replies

1345 Views

Last post by marie-therese.huebsch
Tue Nov 28, 2023 7:47 am
Stress increase due to point defect is negative

Last post by siying_li « Mon Nov 27, 2023 8:58 pm
Replies: 2
by siying_li » Mon Nov 27, 2023 12:14 am

2 Replies

146 Views

Last post by siying_li
Mon Nov 27, 2023 8:58 pm
Discrepancies in NELMDL Values in OUTCAR Files for Identical Optimization Jobs

Last post by fabien_tran1 « Mon Nov 27, 2023 2:07 pm
Replies: 7
by nidhi_tiwari » Sat Nov 25, 2023 12:50 pm

7 Replies

953 Views

Last post by fabien_tran1
Mon Nov 27, 2023 2:07 pm
ENAUG tag deprecated - accuracy augmentation grid?

Last post by vanhuis « Sun Nov 26, 2023 8:17 am
Replies: 2
by vanhuis » Thu Nov 23, 2023 12:50 pm

2 Replies

156 Views

Last post by vanhuis
Sun Nov 26, 2023 8:17 am
Band structure SOC and optB88-vdW of Klimeš et al.

Last post by fabien_tran1 « Fri Nov 24, 2023 10:15 am
Replies: 10
by karthik_hj » Wed Nov 22, 2023 1:07 pm

10 Replies

411 Views

Last post by fabien_tran1
Fri Nov 24, 2023 10:15 am
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

225 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

204 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

1251 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

418 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

307 Views

Last post by fabien_tran1
Tue Nov 21, 2023 6:03 pm
Band Gap for ICHARG = 2

Last post by fabien_tran1 « Tue Nov 21, 2023 2:44 pm
Replies: 1
by ahsan_javed » Tue Nov 21, 2023 2:02 pm

1 Replies

213 Views

Last post by fabien_tran1
Tue Nov 21, 2023 2:44 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

430 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

406 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

195 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

249 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

329 Views

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

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