Using VASP

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Constrained variable cell relaxation using ICONST

Last post by jonathan_lahnsteiner2 « Tue Dec 05, 2023 8:05 am
Replies: 1
by LassiL » Thu Nov 30, 2023 9:23 pm

1 Replies

3894 Views

Last post by jonathan_lahnsteiner2
Tue Dec 05, 2023 8:05 am
Band Gap for ICHARG = 2

Last post by fabien_tran1 « Mon Dec 04, 2023 10:24 am
Replies: 3
by ahsan_javed » Tue Nov 21, 2023 2:02 pm

3 Replies

4219 Views

Last post by fabien_tran1
Mon Dec 04, 2023 10:24 am
possible bug in naming order of d states in vasprun.xml

Last post by raj_sah « Fri Dec 01, 2023 7:36 am
Replies: 2
by raj_sah » Thu Nov 09, 2023 9:46 pm

2 Replies

3525 Views

Last post by raj_sah
Fri Dec 01, 2023 7:36 am
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

3990 Views

Last post by fabien_tran1
Wed Nov 29, 2023 11:21 am
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

6683 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

10926 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

2874 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

6492 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

2775 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

8395 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

3089 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

2686 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

2971 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

3006 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

2767 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

2384 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

2265 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

1446 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

1903 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

2050 Views

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

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