Using VASP

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Poor electronic convergence in MD study with VASP6.3

Last post by andreas.singraber « Mon Jan 16, 2023 3:49 pm
Replies: 2
by yuke_li2 » Fri Jan 06, 2023 1:39 am

2 Replies

5402 Views

Last post by andreas.singraber
Mon Jan 16, 2023 3:49 pm
magnetic moments at bottom of slab seem to be affected by opposite surface

Last post by sophie_weber « Mon Jan 16, 2023 8:39 am
Replies: 2
by sophie_weber » Wed Jan 04, 2023 1:21 pm

2 Replies

4319 Views

Last post by sophie_weber
Mon Jan 16, 2023 8:39 am
Problems reading explicit k-points

Last post by alexey.tal « Fri Jan 13, 2023 5:08 pm
Replies: 5
by armando_derezende » Fri Dec 23, 2022 12:17 am

5 Replies

8400 Views

Last post by alexey.tal
Fri Jan 13, 2023 5:08 pm
Energy conservation in MD

Last post by andreas.singraber « Wed Jan 11, 2023 5:08 pm
Replies: 1
by IBRAHIM » Wed Jan 11, 2023 1:27 am

1 Replies

4914 Views

Last post by andreas.singraber
Wed Jan 11, 2023 5:08 pm
Parallel Wannier Projections

Last post by jbackman « Wed Jan 11, 2023 4:33 pm
Replies: 29
by jbackman » Fri Feb 26, 2021 2:02 pm
1

2
29 Replies

127609 Views

Last post by jbackman
Wed Jan 11, 2023 4:33 pm
VASP6 vs VASP5 symmetry info on OUTCAR

Last post by andreas.singraber « Wed Jan 11, 2023 3:08 pm
Replies: 2
by inigo_robredo » Sat Jan 07, 2023 9:33 pm

2 Replies

3381 Views

Last post by andreas.singraber
Wed Jan 11, 2023 3:08 pm
Symmetry operations when setting NWRITE=3

Last post by andreas.singraber « Wed Jan 11, 2023 3:04 pm
Replies: 1
by tug03990 » Sun Jan 08, 2023 6:18 pm

1 Replies

3288 Views

Last post by andreas.singraber
Wed Jan 11, 2023 3:04 pm
Fermi surface calculation

Last post by andreas.singraber « Wed Jan 11, 2023 1:39 pm
Replies: 1
by jeonghoon_hong150 » Fri Jan 06, 2023 3:05 am

1 Replies

4317 Views

Last post by andreas.singraber
Wed Jan 11, 2023 1:39 pm
Which MLFF force/stress corresponds to each ionic step?

Last post by andreas.singraber « Wed Jan 11, 2023 1:23 pm
Replies: 2
by jeremiah » Wed Jan 04, 2023 5:29 pm

2 Replies

3865 Views

Last post by andreas.singraber
Wed Jan 11, 2023 1:23 pm
Final MD NSW steps are not completed

Last post by ferenc_karsai « Thu Jan 05, 2023 10:11 am
Replies: 4
by jeremiah » Wed Jan 04, 2023 6:05 am

4 Replies

5081 Views

Last post by ferenc_karsai
Thu Jan 05, 2023 10:11 am
Structure relaxes to very different magnetic states on first and second relation run

Last post by sophie_weber « Wed Jan 04, 2023 9:23 am
Replies: 2
by sophie_weber » Sun Dec 18, 2022 3:08 pm

2 Replies

4904 Views

Last post by sophie_weber
Wed Jan 04, 2023 9:23 am
Non-self-consistent calculations with istart=2 & icharg=11

Last post by alexey.tal « Tue Jan 03, 2023 2:39 pm
Replies: 5
by youngsam_kim » Sun Jan 01, 2023 3:37 pm

5 Replies

9871 Views

Last post by alexey.tal
Tue Jan 03, 2023 2:39 pm
Intraband transitions in G0W0 calculation

Last post by alexey.tal « Tue Jan 03, 2023 1:23 pm
Replies: 1
by bprobinson102 » Wed Dec 28, 2022 12:13 am

1 Replies

3549 Views

Last post by alexey.tal
Tue Jan 03, 2023 1:23 pm
how to read valence and valency in POTCAR files?

Last post by alexey.tal « Mon Jan 02, 2023 3:14 pm
Replies: 1
by alpinnovianus » Wed Dec 21, 2022 2:46 am

1 Replies

5591 Views

Last post by alexey.tal
Mon Jan 02, 2023 3:14 pm
question regarding wiki for available paw potentials

Last post by alexey.tal « Mon Jan 02, 2023 11:19 am
Replies: 1
by alpinnovianus » Wed Dec 21, 2022 3:33 am

1 Replies

4031 Views

Last post by alexey.tal
Mon Jan 02, 2023 11:19 am
Restart with fewer NBANDS

Last post by alexey.tal « Fri Dec 30, 2022 10:59 am
Replies: 1
by IBRAHIM » Fri Dec 30, 2022 9:53 am

1 Replies

3583 Views

Last post by alexey.tal
Fri Dec 30, 2022 10:59 am
Fatal error in PMPI_Allreduce: Invalid communicator, error stack

Last post by alexey.tal « Tue Dec 27, 2022 4:11 pm
Replies: 4
by zhaoru_sun1 » Tue Mar 02, 2021 5:54 am

4 Replies

34022 Views

Last post by alexey.tal
Tue Dec 27, 2022 4:11 pm
The energies are different for the same structure with two different optimization

Last post by alexey.tal « Tue Dec 27, 2022 3:51 pm
Replies: 1
by jianhui_yang1 » Sat Dec 24, 2022 7:31 am

1 Replies

3271 Views

Last post by alexey.tal
Tue Dec 27, 2022 3:51 pm
K-point co-ordinateds not detected from KPOINTS file

Last post by ferenc_karsai « Tue Dec 27, 2022 12:41 pm
Replies: 3
by aniket_singha » Sun Dec 11, 2022 8:24 am

3 Replies

5656 Views

Last post by ferenc_karsai
Tue Dec 27, 2022 12:41 pm
Implementing coordination number constraint for AIMD

Last post by apolet « Sat Dec 24, 2022 7:41 pm
Replies: 2
by apolet » Wed Dec 14, 2022 2:24 pm

2 Replies

4652 Views

Last post by apolet
Sat Dec 24, 2022 7:41 pm

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