Using VASP

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Documentation absent for libxc

Last post by mkhorton « Mon Jan 24, 2022 6:28 pm
Replies: 3
by mkhorton » Thu Jan 28, 2021 5:41 pm

3 Replies

4752 Views

Last post by mkhorton
Mon Jan 24, 2022 6:28 pm
band structure and density of states calculation for meta-GGAs

Last post by fabien_tran1 « Mon Jan 24, 2022 9:58 am
Replies: 1
by alpinnovianus » Wed Dec 29, 2021 8:10 pm

1 Replies

3944 Views

Last post by fabien_tran1
Mon Jan 24, 2022 9:58 am
HSE06 calculation for 2D materials

Last post by ruva17 « Sun Jan 23, 2022 4:50 pm
Replies: 5
by ashima29 » Fri Jun 22, 2018 2:05 pm

5 Replies

8413 Views

Last post by ruva17
Sun Jan 23, 2022 4:50 pm
Structural relaxation in the presence of core holes

Last post by bo_peng « Fri Jan 14, 2022 7:04 pm
Replies: 2
by bo_peng » Thu Mar 04, 2021 1:19 am

2 Replies

3817 Views

Last post by bo_peng
Fri Jan 14, 2022 7:04 pm
Spinors in vasp 6.2.1 with Wannier90 3.1.0

Last post by yang-hao_chan1 « Fri Jan 14, 2022 5:58 am
Replies: 2
by yang-hao_chan1 » Thu Dec 23, 2021 3:26 pm

2 Replies

6794 Views

Last post by yang-hao_chan1
Fri Jan 14, 2022 5:58 am
LTRIPLET in SOC calculation

Last post by alexey.tal « Thu Jan 13, 2022 3:52 pm
Replies: 1
by yuanchang_li » Wed Jan 12, 2022 1:21 pm

1 Replies

2824 Views

Last post by alexey.tal
Thu Jan 13, 2022 3:52 pm
Charge surface calculation

Last post by fabien_tran1 « Tue Jan 11, 2022 9:44 am
Replies: 1
by tanay11 » Mon Jan 10, 2022 11:08 pm

1 Replies

3227 Views

Last post by fabien_tran1
Tue Jan 11, 2022 9:44 am
Charge surface calculation using NELECT

Last post by fabien_tran1 « Tue Jan 11, 2022 9:42 am
Replies: 5
by tanay11 » Mon Dec 27, 2021 11:35 pm

5 Replies

6126 Views

Last post by fabien_tran1
Tue Jan 11, 2022 9:42 am
BSE and GW optical and structure post processing

Last post by SKM « Mon Jan 10, 2022 2:10 pm
Replies: 14
by SKM » Sat Sep 04, 2021 12:29 pm

14 Replies

21383 Views

Last post by SKM
Mon Jan 10, 2022 2:10 pm
BSE dielectric function of spin-polarization systems

Last post by marie-therese.huebsch « Mon Jan 10, 2022 12:58 pm
Replies: 3
by yuanchang_li » Fri Dec 10, 2021 2:24 am

3 Replies

5016 Views

Last post by marie-therese.huebsch
Mon Jan 10, 2022 12:58 pm
Weird convergence issue involving band occupation problem

Last post by fabien_tran1 « Mon Jan 03, 2022 9:41 pm
Replies: 3
by meng-fu_chen » Fri Dec 24, 2021 1:52 pm

3 Replies

5079 Views

Last post by fabien_tran1
Mon Jan 03, 2022 9:41 pm
PROCAR file issues with HCP lattice structures.

Last post by fabien_tran1 « Mon Jan 03, 2022 9:54 am
Replies: 7
by grace_osullivan » Mon Dec 27, 2021 10:55 am

7 Replies

7686 Views

Last post by fabien_tran1
Mon Jan 03, 2022 9:54 am
band occupation

Last post by IBRAHIM « Mon Dec 27, 2021 12:28 pm
Replies: 4
by IBRAHIM » Mon Dec 27, 2021 8:37 am

4 Replies

5119 Views

Last post by IBRAHIM
Mon Dec 27, 2021 12:28 pm
Adsorption simulations

Last post by fabien_tran1 « Fri Dec 24, 2021 5:51 pm
Replies: 3
by fsimeski » Sun Dec 19, 2021 6:10 pm

3 Replies

5259 Views

Last post by fabien_tran1
Fri Dec 24, 2021 5:51 pm
ERROR FEXCP: supplied Exchange-correletion table is too small

Last post by musanna_galib « Thu Dec 23, 2021 12:23 am
Replies: 8
by musanna_galib » Mon Nov 22, 2021 1:58 am

8 Replies

22103 Views

Last post by musanna_galib
Thu Dec 23, 2021 12:23 am
problem writing BSEFATBAND

Last post by xiaoming_wang « Mon Dec 20, 2021 11:59 pm
Replies: 12
by xiaoming_wang » Tue Dec 14, 2021 3:12 am

12 Replies

9256 Views

Last post by xiaoming_wang
Mon Dec 20, 2021 11:59 pm
hse calculation of MnBi2Te4

Last post by fabien_tran1 « Fri Dec 17, 2021 12:16 pm
Replies: 7
by james_boulton » Tue Dec 14, 2021 3:17 pm

7 Replies

6804 Views

Last post by fabien_tran1
Fri Dec 17, 2021 12:16 pm
Keywords for LEXCH tag in POTCAR when use different functional

Last post by henrique_miranda « Tue Dec 14, 2021 5:04 pm
Replies: 5
by jingyun_ye4 » Tue Nov 16, 2021 2:34 am

5 Replies

16167 Views

Last post by henrique_miranda
Tue Dec 14, 2021 5:04 pm
How to model an ion or put a charge on an atom

Last post by fabien_tran1 « Tue Dec 14, 2021 9:28 am
Replies: 1
by seba_varghese » Wed Oct 13, 2021 3:50 pm

1 Replies

5216 Views

Last post by fabien_tran1
Tue Dec 14, 2021 9:28 am
vasp installation with spin spiral

Last post by marie-therese.huebsch « Wed Dec 29, 2021 10:43 am
Replies: 6
by scanmat_centre » Sun Dec 12, 2021 7:51 am

6 Replies

11810 Views

Last post by marie-therese.huebsch
Wed Dec 29, 2021 10:43 am

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