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analyzing bands and orbitals after decomposition

Last post by marie-therese.huebsch « Tue Nov 28, 2023 8:24 am
Replies: 6
by marco_infantino » Wed Oct 25, 2023 3:33 pm

6 Replies

1579 Views

Last post by marie-therese.huebsch
Tue Nov 28, 2023 8:24 am
Stuck in 'Refit' Mode: VASP ML Force Field Issue with Triclinic Geometries

Last post by jelle_lagerweij « Mon Nov 27, 2023 8:42 am
Replies: 2
by dantasqu » Wed Oct 04, 2023 5:52 am

2 Replies

7878 Views

Last post by jelle_lagerweij
Mon Nov 27, 2023 8:42 am
LI-ion battery

Last post by sarga_pk « Fri Nov 24, 2023 10:25 am

by sarga_pk » Fri Nov 24, 2023 10:25 am

0 Replies

213 Views

Last post by sarga_pk
Fri Nov 24, 2023 10:25 am
internal error : SETUP_PRIMITIVE_CELL

Last post by henrique_miranda « Thu Nov 16, 2023 4:30 pm
Replies: 1
by marco_infantino » Thu Nov 16, 2023 2:18 pm

1 Replies

390 Views

Last post by henrique_miranda
Thu Nov 16, 2023 4:30 pm
How to add fermi level as vertical line in the density of state plot

Last post by henrique_miranda « Tue Nov 14, 2023 1:38 pm
Replies: 3
by marco_infantino » Thu Nov 09, 2023 5:04 pm

3 Replies

516 Views

Last post by henrique_miranda
Tue Nov 14, 2023 1:38 pm
Significance of electron temperature (broadening)

Last post by henrique_miranda « Fri Nov 10, 2023 8:32 am
Replies: 1
by neha_kapila » Thu Nov 09, 2023 5:00 am

1 Replies

511 Views

Last post by henrique_miranda
Fri Nov 10, 2023 8:32 am
Calculating Enthalpy and Entropic Effects on phase-stability

Last post by paulfons « Thu Nov 02, 2023 1:29 pm

by paulfons » Thu Nov 02, 2023 1:29 pm

0 Replies

1438 Views

Last post by paulfons
Thu Nov 02, 2023 1:29 pm
appropriate LMAXMIX value for DFT+U calculations

Last post by pedro_melo « Mon Oct 16, 2023 12:31 pm
Replies: 3
by sophie_weber » Fri Jul 28, 2023 2:56 pm

3 Replies

11936 Views

Last post by pedro_melo
Mon Oct 16, 2023 12:31 pm
Problem in compiling Xcrysden in Fedora 36

Last post by martin.schlipf « Fri Oct 13, 2023 8:24 am
Replies: 1
by ybatraiuac@gmail.com » Fri Oct 13, 2023 6:45 am

1 Replies

2267 Views

Last post by martin.schlipf
Fri Oct 13, 2023 8:24 am
Continuing a HSE06 band structure calculation in time constrained HPC facility

Last post by alex « Wed Oct 04, 2023 2:03 pm
Replies: 8
by hatedark1 » Fri Jul 28, 2023 5:30 pm

8 Replies

36662 Views

Last post by alex
Wed Oct 04, 2023 2:03 pm
Changing parameters in RPA

Last post by kresse_georg « Wed Sep 20, 2023 6:57 am
Replies: 4
by sc_han » Sun Mar 05, 2023 5:04 pm

4 Replies

11559 Views

Last post by kresse_georg
Wed Sep 20, 2023 6:57 am
Inconsistency between Elastic Moduli Tensor Obtained from Theory and from VASP (IBRION=6)

Last post by juergen.furthmueller « Wed Sep 06, 2023 9:12 pm
Replies: 3
by Nishat Tasnim Hiramony » Fri Jul 21, 2023 7:18 am

3 Replies

14535 Views

Last post by juergen.furthmueller
Wed Sep 06, 2023 9:12 pm
Total spin (J-resolved) projected band structure with SOC

Last post by paulfons « Fri Aug 25, 2023 8:25 am

by paulfons » Fri Aug 25, 2023 8:25 am

0 Replies

9464 Views

Last post by paulfons
Fri Aug 25, 2023 8:25 am
SCF is not converging even if dE goes below EDIFF.

Last post by manuel_engel1 « Tue Aug 22, 2023 6:57 pm
Replies: 1
by bikash.patra » Tue Aug 22, 2023 5:03 pm

1 Replies

11513 Views

Last post by manuel_engel1
Tue Aug 22, 2023 6:57 pm
Wrong PDOS with SOC

Last post by pedro_melo « Tue Aug 22, 2023 12:14 pm
Replies: 4
by mukesh_jakhar » Mon Jul 17, 2023 3:52 pm

4 Replies

11897 Views

Last post by pedro_melo
Tue Aug 22, 2023 12:14 pm
InSb bandgap problem with MBJ including SOC

Last post by ralf_tonner1 « Mon Jul 31, 2023 9:31 am
Replies: 4
by ralf_tonner1 » Wed Jul 26, 2023 7:36 pm

4 Replies

13171 Views

Last post by ralf_tonner1
Mon Jul 31, 2023 9:31 am
Is Gibbs free energy same as total energy in VASP?

Last post by alex « Fri Jul 28, 2023 6:37 am
Replies: 1
by Seunghwan_Kwon » Thu Jul 27, 2023 8:47 am

1 Replies

10603 Views

Last post by alex
Fri Jul 28, 2023 6:37 am
Error regarding subspace rotation

Last post by alex « Fri Jul 28, 2023 6:34 am
Replies: 3
by subhomoy_gupta » Fri Jul 21, 2023 8:28 pm

3 Replies

11277 Views

Last post by alex
Fri Jul 28, 2023 6:34 am
Convergence issue in slab calculations with Zero-Kpointss

Last post by pedro_melo « Thu Jul 27, 2023 8:02 am
Replies: 1
by rishikanta_m » Thu Jul 27, 2023 4:55 am

1 Replies

11403 Views

Last post by pedro_melo
Thu Jul 27, 2023 8:02 am
Infrared (IR) intensity by VASP 6.3.2

Last post by manoj_wijesingha « Wed Jul 26, 2023 4:46 am
Replies: 2
by manoj_wijesingha » Mon Jul 17, 2023 2:21 pm

2 Replies

11088 Views

Last post by manoj_wijesingha
Wed Jul 26, 2023 4:46 am

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