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do we need to keep WAVECAR/ CHGCAR / CHG files after PBE band computed?

Last post by SKM « Thu Sep 08, 2022 5:03 pm
Replies: 2
by SKM » Mon Sep 05, 2022 1:34 am

2 Replies

18959 Views

Last post by SKM
Thu Sep 08, 2022 5:03 pm
Pseudopotentials

Last post by alexey.tal « Fri Aug 12, 2022 3:04 pm
Replies: 1
by kazeej » Fri Aug 05, 2022 5:22 pm

1 Replies

19075 Views

Last post by alexey.tal
Fri Aug 12, 2022 3:04 pm
Superconductivity

Last post by henrique_miranda « Thu Jul 28, 2022 3:33 pm
Replies: 3
by sarga_pk » Wed Jul 27, 2022 9:48 am

3 Replies

22588 Views

Last post by henrique_miranda
Thu Jul 28, 2022 3:33 pm
Dimer Method for NEB Calculations.

Last post by henrique_miranda « Wed Jul 27, 2022 6:03 am
Replies: 1
by thilini_boteju » Mon Jul 25, 2022 4:57 pm

1 Replies

16846 Views

Last post by henrique_miranda
Wed Jul 27, 2022 6:03 am
Emission spectra of materials

Last post by henrique_miranda « Mon Jul 25, 2022 12:45 pm
Replies: 3
by rishikanta_m » Fri Jul 22, 2022 12:59 pm

3 Replies

22720 Views

Last post by henrique_miranda
Mon Jul 25, 2022 12:45 pm
Using VTST-how to use nebmake.pl script

Last post by bipin_lamichhane1 « Wed Jun 29, 2022 3:16 pm
Replies: 2
by gu301purdue » Mon Jun 06, 2022 1:12 am

2 Replies

21919 Views

Last post by bipin_lamichhane1
Wed Jun 29, 2022 3:16 pm
Supercells

Last post by serenity_3 « Tue Jun 28, 2022 6:15 pm
Replies: 3
by serenity_3 » Mon Jun 27, 2022 8:45 pm

3 Replies

23496 Views

Last post by serenity_3
Tue Jun 28, 2022 6:15 pm
wrong Spin multiplicity result

Last post by fabien_tran1 « Wed Jun 22, 2022 8:24 am
Replies: 5
by min_gao » Tue Jun 21, 2022 7:50 am

5 Replies

28879 Views

Last post by fabien_tran1
Wed Jun 22, 2022 8:24 am
peculiar geometry convergence problem

Last post by martin.schlipf « Fri Jun 10, 2022 6:33 am
Replies: 13
by SKM » Fri Jun 03, 2022 11:50 am

13 Replies

59607 Views

Last post by martin.schlipf
Fri Jun 10, 2022 6:33 am
Initial positive energy in HSE06 band structure calculations

Last post by alexey.tal « Tue Mar 29, 2022 11:34 am
Replies: 1
by ruva17 » Wed Jan 12, 2022 1:25 pm

1 Replies

14260 Views

Last post by alexey.tal
Tue Mar 29, 2022 11:34 am
About rescaling k-point grid in supercell calculations

Last post by ferenc_karsai « Mon Mar 07, 2022 7:10 am
Replies: 1
by alpinnovianus » Sun Mar 06, 2022 12:55 pm

1 Replies

15319 Views

Last post by ferenc_karsai
Mon Mar 07, 2022 7:10 am
Sharing bash scripts about post processing

Last post by marie-therese.huebsch « Thu Feb 10, 2022 6:12 am
Replies: 1
by Jatin19k » Fri Feb 04, 2022 2:01 am

1 Replies

14992 Views

Last post by marie-therese.huebsch
Thu Feb 10, 2022 6:12 am
question on the wiki example on magnetic coupling J

Last post by fabien_tran1 « Thu Jan 13, 2022 9:34 am
Replies: 5
by alpinnovianus » Thu Jan 06, 2022 5:11 pm

5 Replies

26111 Views

Last post by fabien_tran1
Thu Jan 13, 2022 9:34 am
Inconsistency in band structure and PDOS

Last post by fabien_tran1 « Mon Jan 03, 2022 8:55 am
Replies: 1
by akankshaashok_sangolkar » Sun Jan 02, 2022 6:11 pm

1 Replies

14749 Views

Last post by fabien_tran1
Mon Jan 03, 2022 8:55 am
Bandstructure by hybrid functional

Last post by IBRAHIM « Mon Dec 27, 2021 6:31 am
Replies: 3
by IBRAHIM » Tue Dec 21, 2021 1:20 pm

3 Replies

20197 Views

Last post by IBRAHIM
Mon Dec 27, 2021 6:31 am
Hyperfine calculation

Last post by henrique_miranda « Mon Dec 06, 2021 8:54 am
Replies: 5
by pooja_gangare » Wed Dec 01, 2021 6:34 am

5 Replies

38878 Views

Last post by henrique_miranda
Mon Dec 06, 2021 8:54 am
About the NELECT tag and its formulation

Last post by henrique_miranda « Wed Nov 17, 2021 7:50 pm
Replies: 5
by alpinnovianus » Tue Nov 16, 2021 2:40 am

5 Replies

35876 Views

Last post by henrique_miranda
Wed Nov 17, 2021 7:50 pm
Lattice constant deviation

Last post by IBRAHIM « Wed Nov 17, 2021 4:01 am
Replies: 7
by IBRAHIM » Mon Nov 08, 2021 6:51 am

7 Replies

38760 Views

Last post by IBRAHIM
Wed Nov 17, 2021 4:01 am
Can not download p4vasp

Last post by martin.schlipf « Thu Nov 11, 2021 7:36 am
Replies: 6
by nimali_rathnayake » Mon Sep 06, 2021 5:52 am

6 Replies

43191 Views

Last post by martin.schlipf
Thu Nov 11, 2021 7:36 am
downloading nvhpc software

Last post by jcconesa « Wed Oct 13, 2021 6:11 pm
Replies: 2
by jcconesa » Mon Oct 11, 2021 6:38 pm

2 Replies

25281 Views

Last post by jcconesa
Wed Oct 13, 2021 6:11 pm

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