Using VASP

Moderators: Global Moderator, Moderator

New Topic

5329 topics

Page 123 of 267
- Jump to page:
Previous
1
…
121
122
123
124
125
…
267
Next

Topics

Replies

Views

Last post

Time consuming in writing wavefunction

Last post by hongyang_ma « Mon Apr 12, 2021 8:54 pm
Replies: 4
by hongyang_ma » Thu Apr 08, 2021 12:44 am

4 Replies

4748 Views

Last post by hongyang_ma
Mon Apr 12, 2021 8:54 pm
Modelling a structure with fractional elements for Bandgap

Last post by SKM « Sun Apr 11, 2021 4:42 am
Replies: 9
by SKM » Thu Mar 11, 2021 1:08 pm

9 Replies

6451 Views

Last post by SKM
Sun Apr 11, 2021 4:42 am
An issue in VCA: the old and the new charge density differ

Last post by ferenc_karsai « Thu Apr 08, 2021 3:40 pm
Replies: 1
by tonghua_yu » Wed Apr 07, 2021 8:23 am

1 Replies

3467 Views

Last post by ferenc_karsai
Thu Apr 08, 2021 3:40 pm
Is there a Version requirement for the MLFF function

Last post by ferenc_karsai « Tue Apr 06, 2021 2:40 pm
Replies: 3
by weiyu_song1 » Thu Mar 25, 2021 6:05 am

3 Replies

3571 Views

Last post by ferenc_karsai
Tue Apr 06, 2021 2:40 pm
How to calculate diffusion co-efficient for a Li- graphite system Using VASP?

Last post by ferenc_karsai « Tue Apr 06, 2021 2:39 pm
Replies: 1
by nimali_rathnayake » Tue Mar 23, 2021 6:42 am

1 Replies

2834 Views

Last post by ferenc_karsai
Tue Apr 06, 2021 2:39 pm
Using different pseudopotentials for the same element

Last post by ferenc_karsai « Tue Apr 06, 2021 2:31 pm
Replies: 1
by pablo_castro » Tue Apr 06, 2021 11:05 am

1 Replies

2717 Views

Last post by ferenc_karsai
Tue Apr 06, 2021 2:31 pm
relaxation of water/ammonia ice slab not converging with B3LYP

Last post by ferenc_karsai « Tue Apr 06, 2021 2:25 pm
Replies: 4
by heisen » Tue Apr 06, 2021 8:35 am

4 Replies

4307 Views

Last post by ferenc_karsai
Tue Apr 06, 2021 2:25 pm
What happens if i set the GGA = PE with the LUSE_VDW = .TRUE. AGGAC = 0.0000?

Last post by merzuk.kaltak « Thu Apr 01, 2021 11:47 am
Replies: 1
by jie_luo » Tue Mar 30, 2021 1:34 am

1 Replies

2614 Views

Last post by merzuk.kaltak
Thu Apr 01, 2021 11:47 am
Different total magnetic moment values with tetrahedron and Gaussian smearing

Last post by merzuk.kaltak « Thu Apr 01, 2021 11:45 am
Replies: 1
by neha_kapila » Thu Apr 01, 2021 5:49 am

1 Replies

2601 Views

Last post by merzuk.kaltak
Thu Apr 01, 2021 11:45 am
optimization of iron slab(110)

Last post by merzuk.kaltak « Thu Mar 25, 2021 10:38 am
Replies: 3
by rachita_panigrahi » Wed Mar 17, 2021 3:41 pm

3 Replies

3950 Views

Last post by merzuk.kaltak
Thu Mar 25, 2021 10:38 am
MAGMOM and NUPDOWN

Last post by neha_kapila « Mon Mar 22, 2021 5:47 am
Replies: 2
by neha_kapila » Tue Mar 16, 2021 10:11 am

2 Replies

3303 Views

Last post by neha_kapila
Mon Mar 22, 2021 5:47 am
Optimizing on the AMD EPYC

Last post by cuikun_lin « Sat Mar 20, 2021 12:39 am
Replies: 4
by cuikun_lin » Wed Mar 03, 2021 11:55 pm

4 Replies

10254 Views

Last post by cuikun_lin
Sat Mar 20, 2021 12:39 am
NEB calculaton

Last post by rachita_panigrahi « Thu Mar 18, 2021 3:43 am
Replies: 4
by rachita_panigrahi » Sat Jan 23, 2021 3:47 am

4 Replies

4738 Views

Last post by rachita_panigrahi
Thu Mar 18, 2021 3:43 am
Hartree-Fock energy in ACFDTR calculations

Last post by benoit « Tue Mar 09, 2021 7:00 pm
Replies: 2
by benoit » Thu Mar 04, 2021 4:39 pm

2 Replies

3545 Views

Last post by benoit
Tue Mar 09, 2021 7:00 pm
Energy of spin spiral compared to ferromagnetic state

Last post by aleeds « Tue Mar 09, 2021 1:25 pm
Replies: 2
by aleeds » Mon Mar 08, 2021 10:31 pm

2 Replies

3279 Views

Last post by aleeds
Tue Mar 09, 2021 1:25 pm
Band Decomposed Charge density

Last post by merzuk.kaltak « Mon Mar 08, 2021 9:09 am
Replies: 1
by neha_kapila » Sun Mar 07, 2021 8:15 am

1 Replies

2914 Views

Last post by merzuk.kaltak
Mon Mar 08, 2021 9:09 am
Help: How to obtain vtotav.f

Last post by cattlesheep « Fri Feb 26, 2021 5:33 am
Replies: 2
by cattlesheep » Wed Feb 24, 2021 10:22 am

2 Replies

3394 Views

Last post by cattlesheep
Fri Feb 26, 2021 5:33 am
How to freeze atoms in POSCAR using F/T tags

Last post by nimali_rathnayake « Thu Feb 25, 2021 10:32 am
Replies: 2
by nimali_rathnayake » Wed Feb 24, 2021 1:54 am

2 Replies

4116 Views

Last post by nimali_rathnayake
Thu Feb 25, 2021 10:32 am
Band structure with HSE hybrid functional

Last post by pascal_boulet1 « Tue Feb 23, 2021 7:36 pm
Replies: 2
by pascal_boulet1 » Thu Feb 18, 2021 2:16 pm

2 Replies

3281 Views

Last post by pascal_boulet1
Tue Feb 23, 2021 7:36 pm
r2SCAN in VASP 6.2.0

Last post by henrique_miranda « Tue Feb 23, 2021 11:30 am
Replies: 1
by Faber_ » Fri Feb 19, 2021 10:19 am

1 Replies

3185 Views

Last post by henrique_miranda
Tue Feb 23, 2021 11:30 am

New Topic

5329 topics

Page 123 of 267
- Jump to page:
Previous
1
…
121
122
123
124
125
…
267
Next

Return to Board Index

Forum permissions

You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum