Using VASP

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Question about paramagnetic FeS2

Last post by mike_foster « Wed Feb 01, 2023 8:14 pm
Replies: 5
by samar_fawzy » Tue Jan 31, 2023 11:29 am

5 Replies

7779 Views

Last post by mike_foster
Wed Feb 01, 2023 8:14 pm
GW Calculation with SOC?

Last post by fabien_tran1 « Tue Jan 31, 2023 4:42 pm
Replies: 1
by mathtoriyama » Tue Jan 31, 2023 4:14 pm

1 Replies

5039 Views

Last post by fabien_tran1
Tue Jan 31, 2023 4:42 pm
How to choose values of LDAUU and LDAUJ in DFT+U calculations in VASP?

Last post by martin.schlipf « Fri Jan 27, 2023 2:53 pm
Replies: 4
by rmz4ed » Fri Aug 06, 2021 4:01 pm

4 Replies

32700 Views

Last post by martin.schlipf
Fri Jan 27, 2023 2:53 pm
GPUs and Cores

Last post by martin.schlipf « Thu Jan 26, 2023 8:41 am
Replies: 1
by kazeej » Wed Jan 25, 2023 7:22 pm

1 Replies

32278 Views

Last post by martin.schlipf
Thu Jan 26, 2023 8:41 am
Steps in case of ICHAR=11.

Last post by martin.schlipf « Wed Jan 25, 2023 7:59 am
Replies: 1
by bikash.patra » Tue Jan 24, 2023 6:07 am

1 Replies

5100 Views

Last post by martin.schlipf
Wed Jan 25, 2023 7:59 am
Convention of electric field direction in VASP

Last post by martin.schlipf « Mon Jan 23, 2023 1:50 pm
Replies: 3
by nicholascheng » Thu Jan 19, 2023 7:13 am

3 Replies

7163 Views

Last post by martin.schlipf
Mon Jan 23, 2023 1:50 pm
Question about the PARCHG

Last post by andreas.singraber « Mon Jan 23, 2023 9:48 am
Replies: 1
by samar_fawzy » Mon Jan 09, 2023 12:19 pm

1 Replies

3280 Views

Last post by andreas.singraber
Mon Jan 23, 2023 9:48 am
Analysing phonon spectra

Last post by martin.schlipf « Mon Jan 23, 2023 6:53 am
Replies: 1
by karthik_hj » Sat Jan 21, 2023 6:41 am

1 Replies

2745 Views

Last post by martin.schlipf
Mon Jan 23, 2023 6:53 am
Basic question about structure

Last post by martin.schlipf « Fri Jan 20, 2023 6:36 am
Replies: 1
by KWH » Thu Jan 19, 2023 10:34 pm

1 Replies

2555 Views

Last post by martin.schlipf
Fri Jan 20, 2023 6:36 am
What is dE - revisited

Last post by KWH « Thu Jan 19, 2023 11:02 pm
Replies: 2
by KWH » Mon Sep 27, 2021 8:25 pm

2 Replies

5094 Views

Last post by KWH
Thu Jan 19, 2023 11:02 pm
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

2976 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

2095 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

2748 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

2718 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

52231 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

1438 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

1424 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

1728 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

1754 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

2221 Views

Last post by ferenc_karsai
Thu Jan 05, 2023 10:11 am

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