Using VASP

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implementation of the energy grids for XANES calculations

Last post by fanchem « Fri Jul 22, 2022 1:21 pm
Replies: 4
by fanchem » Tue Jul 19, 2022 6:55 pm

4 Replies

4937 Views

Last post by fanchem
Fri Jul 22, 2022 1:21 pm
Density of states at Higher number of k points

Last post by rishikanta_m « Fri Jul 22, 2022 12:44 pm
Replies: 4
by rishikanta_m » Sat Jul 16, 2022 11:38 am

4 Replies

5168 Views

Last post by rishikanta_m
Fri Jul 22, 2022 12:44 pm
inconsistency VASP 6.1.2 vs. VASP 6.2 and 6.3 in output of RPA energies

Last post by kdoblhoff « Wed Jul 20, 2022 12:14 pm
Replies: 2
by kdoblhoff » Tue Jul 12, 2022 1:07 pm

2 Replies

3820 Views

Last post by kdoblhoff
Wed Jul 20, 2022 12:14 pm
Can we combine HSE06/Wannier band calculations with Optical property computations?

Last post by fabien_tran1 « Mon Jul 18, 2022 1:13 pm
Replies: 3
by SKM » Sat Jul 16, 2022 2:02 pm

3 Replies

3726 Views

Last post by fabien_tran1
Mon Jul 18, 2022 1:13 pm
Bandstructure with SOC

Last post by fabien_tran1 « Thu Jul 14, 2022 1:50 pm
Replies: 12
by rishikanta_m » Mon Jul 04, 2022 2:39 am

12 Replies

11259 Views

Last post by fabien_tran1
Thu Jul 14, 2022 1:50 pm
VASP 6.3.1 with Wannier90 3.1.0: Segmentation fault

Last post by henrique_miranda « Thu Jul 14, 2022 11:37 am
Replies: 1
by dixiao » Wed Jul 13, 2022 10:36 pm

1 Replies

4128 Views

Last post by henrique_miranda
Thu Jul 14, 2022 11:37 am
RPA forces

Last post by fabien_tran1 « Wed Jul 13, 2022 8:54 am
Replies: 3
by kdoblhoff » Mon Jul 11, 2022 8:32 am

3 Replies

4401 Views

Last post by fabien_tran1
Wed Jul 13, 2022 8:54 am
Metadynamics Simulation: How to define collective variables

Last post by fabien_tran1 « Mon Jul 11, 2022 8:22 am
Replies: 8
by psriv » Mon Feb 22, 2016 2:07 pm

8 Replies

16066 Views

Last post by fabien_tran1
Mon Jul 11, 2022 8:22 am
Error: SHAKE algorithm did not converge!

Last post by duccoi « Mon Jul 11, 2022 8:14 am
Replies: 6
by duccoi » Sun Jul 10, 2022 8:44 am

6 Replies

7285 Views

Last post by duccoi
Mon Jul 11, 2022 8:14 am
GW+U and HSE+U

Last post by yuanchang_li « Fri Jul 08, 2022 6:25 am
Replies: 18
by yuanchang_li » Mon Jun 27, 2022 11:15 am
1

2
18 Replies

17814 Views

Last post by yuanchang_li
Fri Jul 08, 2022 6:25 am
Molecular dynamics using VASP

Last post by ferenc_karsai « Fri Jul 08, 2022 5:49 am
Replies: 5
by valln59 » Fri Apr 01, 2022 12:58 pm

5 Replies

10630 Views

Last post by ferenc_karsai
Fri Jul 08, 2022 5:49 am
MLFF for bulk liquids

Last post by ferenc_karsai « Thu Jul 07, 2022 12:23 pm
Replies: 15
by suojiang_zhang1 » Fri May 20, 2022 6:44 am
1

2
15 Replies

17652 Views

Last post by ferenc_karsai
Thu Jul 07, 2022 12:23 pm
VASP- GPU fails to converge

Last post by scanmat_centre « Wed Jul 06, 2022 8:13 am
Replies: 9
by scanmat_centre » Thu Jun 16, 2022 5:25 am

9 Replies

9429 Views

Last post by scanmat_centre
Wed Jul 06, 2022 8:13 am
How to calculate dielectric function in microwave (GhZ) range

Last post by askhetan « Tue Jul 05, 2022 2:48 pm
Replies: 4
by askhetan » Thu Jun 16, 2022 8:44 am

4 Replies

6065 Views

Last post by askhetan
Tue Jul 05, 2022 2:48 pm
spin of hydrogen atom nuclei (ortho or para)

Last post by fabien_tran1 « Mon Jul 04, 2022 8:56 pm
Replies: 1
by sahar_jafari » Mon Jul 04, 2022 8:28 pm

1 Replies

3056 Views

Last post by fabien_tran1
Mon Jul 04, 2022 8:56 pm
About NVT, I got an error.

Last post by fabien_tran1 « Mon Jul 04, 2022 1:55 pm
Replies: 6
by guangsheng_liu1 » Sun Jun 26, 2022 6:19 am

6 Replies

6670 Views

Last post by fabien_tran1
Mon Jul 04, 2022 1:55 pm
Output file distribution

Last post by fabien_tran1 « Mon Jul 04, 2022 12:57 pm
Replies: 1
by nicholas_dimakis1 » Wed Jun 29, 2022 7:27 pm

1 Replies

3239 Views

Last post by fabien_tran1
Mon Jul 04, 2022 12:57 pm
Charged system IO3-

Last post by armando_derezende « Thu Jun 30, 2022 10:00 pm
Replies: 2
by armando_derezende » Wed Jun 29, 2022 10:18 pm

2 Replies

4336 Views

Last post by armando_derezende
Thu Jun 30, 2022 10:00 pm
SCF calculation not converge with VASP 6.3.0

Last post by fabien_tran1 « Thu Jun 30, 2022 9:03 am
Replies: 3
by suojiang_zhang1 » Thu Jun 30, 2022 6:26 am

3 Replies

7309 Views

Last post by fabien_tran1
Thu Jun 30, 2022 9:03 am
LRF_COMMUTATOR error in GGA (not HSE) OPTICS calculations

Last post by fabien_tran1 « Wed Jun 29, 2022 9:05 am
Replies: 3
by dhfphysics » Tue Nov 02, 2010 6:48 am

3 Replies

7417 Views

Last post by fabien_tran1
Wed Jun 29, 2022 9:05 am

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