Using VASP

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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

4750 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

6452 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

3469 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

3574 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

2836 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

4309 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

2616 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

2602 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

3951 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

3304 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

10256 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

4739 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

3547 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

3281 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

2916 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

3395 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

3282 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

3187 Views

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

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