Using VASP

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Phonon calculations with IBRION=8

Last post by SKM « Tue May 11, 2021 4:25 am
Replies: 1
by deepashri » Wed Mar 08, 2017 10:30 am

1 Replies

4567 Views

Last post by SKM
Tue May 11, 2021 4:25 am
NPAR or NCORE setting for NEB

Last post by andreas.singraber « Fri May 07, 2021 12:59 pm
Replies: 1
by hlzhan » Tue May 04, 2021 5:11 am

1 Replies

9529 Views

Last post by andreas.singraber
Fri May 07, 2021 12:59 pm
Metagga MS2 gives positive free energy

Last post by ferenc_karsai « Fri May 07, 2021 12:04 pm
Replies: 5
by richard_kang » Wed Apr 28, 2021 6:34 pm

5 Replies

4973 Views

Last post by ferenc_karsai
Fri May 07, 2021 12:04 pm
optical properties using random phase approximation Method

Last post by ferenc_karsai « Thu May 06, 2021 5:52 am
Replies: 3
by abdul_jaleel1 » Sat Apr 24, 2021 7:47 pm

3 Replies

4814 Views

Last post by ferenc_karsai
Thu May 06, 2021 5:52 am
memory consumption in cubic scaling GW

Last post by ferenc_karsai « Tue May 04, 2021 8:00 am
Replies: 4
by xiaoming_wang » Sun Apr 25, 2021 11:03 pm

4 Replies

4104 Views

Last post by ferenc_karsai
Tue May 04, 2021 8:00 am
k-point projection scheme

Last post by ferenc_karsai « Mon May 03, 2021 6:32 am
Replies: 1
by shaldar » Wed Apr 14, 2021 12:26 pm

1 Replies

2912 Views

Last post by ferenc_karsai
Mon May 03, 2021 6:32 am
Recommended value for HFRCUT

Last post by ferenc_karsai « Fri Apr 30, 2021 10:04 am
Replies: 2
by Michael.Sluydts » Mon Apr 19, 2021 7:25 pm

2 Replies

3389 Views

Last post by ferenc_karsai
Fri Apr 30, 2021 10:04 am
BSE on hybrid k mesh

Last post by ferenc_karsai « Tue Apr 27, 2021 8:18 am
Replies: 10
by xiaoming_wang » Tue Apr 06, 2021 1:09 am

10 Replies

7103 Views

Last post by ferenc_karsai
Tue Apr 27, 2021 8:18 am
Vasp energy for core level binding energy calculation

Last post by sawantk « Fri Apr 23, 2021 5:16 pm
Replies: 4
by sawantk » Tue Apr 13, 2021 3:09 am

4 Replies

5851 Views

Last post by sawantk
Fri Apr 23, 2021 5:16 pm
Why VASP gives no straight vacuum line for the surface local potential?

Last post by pbsorokin « Tue Apr 20, 2021 6:55 am
Replies: 2
by pbsorokin » Thu Apr 08, 2021 2:46 pm

2 Replies

4175 Views

Last post by pbsorokin
Tue Apr 20, 2021 6:55 am
Lindhard response function

Last post by ferenc_karsai « Mon Apr 19, 2021 6:34 am
Replies: 3
by oleg_feia » Mon Apr 05, 2021 7:53 pm

3 Replies

7777 Views

Last post by ferenc_karsai
Mon Apr 19, 2021 6:34 am
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

5411 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

6700 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

3641 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

3708 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

2921 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

2830 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

4501 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

2732 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

2696 Views

Last post by merzuk.kaltak
Thu Apr 01, 2021 11:45 am

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