Using VASP

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TDDFT for excited state energy

Last post by matejhus « Tue Feb 07, 2023 11:51 am
Replies: 2
by matejhus » Mon Feb 06, 2023 2:46 pm

2 Replies

7944 Views

Last post by matejhus
Tue Feb 07, 2023 11:51 am
Meta GGA

Last post by IBRAHIM « Mon Feb 06, 2023 9:24 am
Replies: 2
by IBRAHIM » Mon Feb 06, 2023 9:08 am

2 Replies

5986 Views

Last post by IBRAHIM
Mon Feb 06, 2023 9:24 am
ML Restart Initialisation stuck when more than one process per node

Last post by ferenc_karsai « Sun Feb 05, 2023 8:27 am
Replies: 4
by reach2sayan » Mon Nov 14, 2022 9:20 pm

4 Replies

12101 Views

Last post by ferenc_karsai
Sun Feb 05, 2023 8:27 am
How to define a constrained MD path (IRCCAR)?

Last post by kgsteen « Fri Feb 03, 2023 10:04 pm
Replies: 3
by kgsteen » Tue Jan 31, 2023 9:17 pm

3 Replies

7441 Views

Last post by kgsteen
Fri Feb 03, 2023 10:04 pm
How to Combine LOCPOT Files for Two DFT Runs?

Last post by fabien_tran1 « Thu Feb 02, 2023 7:52 pm
Replies: 3
by rmz4ed » Thu Feb 02, 2023 2:14 pm

3 Replies

7402 Views

Last post by fabien_tran1
Thu Feb 02, 2023 7:52 pm
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

10065 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

6074 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

35020 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

34144 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

6264 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

9774 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

4263 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

3882 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

3689 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

6630 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

4453 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

3493 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

5016 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

3811 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

65425 Views

Last post by jbackman
Wed Jan 11, 2023 4:33 pm

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