Using VASP

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Does delta machine learning have been implemented?

Last post by prasad_mvd « Tue May 16, 2023 3:29 pm
Replies: 5
by min_gao » Thu Jan 05, 2023 12:34 am

5 Replies

5135 Views

Last post by prasad_mvd
Tue May 16, 2023 3:29 pm
Is there a "skip dft part" flag?

Last post by andreas.singraber « Mon May 15, 2023 12:36 pm
Replies: 1
by simone_dicataldo » Thu May 11, 2023 1:07 pm

1 Replies

2089 Views

Last post by andreas.singraber
Mon May 15, 2023 12:36 pm
Question regrading New vasp tag in MLFF

Last post by exk301 « Fri May 12, 2023 5:17 pm
Replies: 2
by exk301 » Thu May 11, 2023 9:48 pm

2 Replies

2039 Views

Last post by exk301
Fri May 12, 2023 5:17 pm
Combining metadynamics with MLFF training

Last post by ferenc_karsai « Thu May 11, 2023 8:08 am
Replies: 3
by mike_pols » Thu Sep 29, 2022 5:47 pm

3 Replies

3209 Views

Last post by ferenc_karsai
Thu May 11, 2023 8:08 am
cell "explodes" during relaxation for adsorption

Last post by awang95 « Tue May 09, 2023 3:06 am
Replies: 2
by awang95 » Mon May 01, 2023 8:46 pm

2 Replies

2120 Views

Last post by awang95
Tue May 09, 2023 3:06 am
Does DFT+U (LDAU) work for non-spinpolarized calculations (ISPIN=1)?

Last post by fabien_tran1 « Mon May 08, 2023 4:39 pm
Replies: 3
by pjerabek » Fri Apr 21, 2023 10:53 am

3 Replies

3180 Views

Last post by fabien_tran1
Mon May 08, 2023 4:39 pm
Error EDDAV: Call to ZHEGV failed. Returncode = 1 1 128

Last post by merzuk.kaltak « Mon May 08, 2023 9:34 am
Replies: 1
by dade_walker » Fri May 05, 2023 5:14 pm

1 Replies

1745 Views

Last post by merzuk.kaltak
Mon May 08, 2023 9:34 am
bad termination

Last post by merzuk.kaltak « Mon May 08, 2023 7:34 am
Replies: 1
by scanmat_centre » Mon May 08, 2023 7:16 am

1 Replies

2938 Views

Last post by merzuk.kaltak
Mon May 08, 2023 7:34 am
Regarding broken-symmetry calculations in vasp

Last post by alex « Mon May 08, 2023 7:28 am
Replies: 2
by rajaraman » Tue Aug 30, 2022 1:43 pm

2 Replies

2299 Views

Last post by alex
Mon May 08, 2023 7:28 am
Output Precision in OUTCAR/OSZICAR

Last post by merzuk.kaltak « Fri May 05, 2023 9:26 am
Replies: 1
by graham_pritchard » Thu May 04, 2023 8:17 pm

1 Replies

1325 Views

Last post by merzuk.kaltak
Fri May 05, 2023 9:26 am
ML_FF "array index out of bounds"

Last post by MCV_IFPEN « Thu May 04, 2023 7:52 am
Replies: 2
by MCV_IFPEN » Wed May 03, 2023 7:50 am

2 Replies

1387 Views

Last post by MCV_IFPEN
Thu May 04, 2023 7:52 am
plotting the VASP geometry with Materials Studio

Last post by dlopezduran « Tue May 02, 2023 10:01 am
Replies: 2
by dlopezduran » Fri Apr 28, 2023 1:18 pm

2 Replies

1833 Views

Last post by dlopezduran
Tue May 02, 2023 10:01 am
Error reading KPOINTS file.The error occurred at line: 87.

Last post by merzuk.kaltak « Tue May 02, 2023 8:53 am
Replies: 3
by aniket_singha » Fri Apr 28, 2023 7:23 am

3 Replies

2850 Views

Last post by merzuk.kaltak
Tue May 02, 2023 8:53 am
GW DOS from low scaling algorithm

Last post by merzuk.kaltak « Tue May 02, 2023 7:31 am
Replies: 6
by kdoblhoff » Fri Aug 05, 2022 2:26 pm

6 Replies

4276 Views

Last post by merzuk.kaltak
Tue May 02, 2023 7:31 am
VASP 6 centre of mass

Last post by victor_robinson « Fri Apr 28, 2023 9:39 pm
Replies: 3
by victor_robinson » Tue Apr 25, 2023 2:48 am

3 Replies

1725 Views

Last post by victor_robinson
Fri Apr 28, 2023 9:39 pm
VASP started normally but didn't compute.

Last post by merzuk.kaltak « Fri Apr 28, 2023 8:00 am
Replies: 1
by ziqi_cui » Thu Apr 27, 2023 2:58 pm

1 Replies

1247 Views

Last post by merzuk.kaltak
Fri Apr 28, 2023 8:00 am
Hubbard U derivation via DFPT

Last post by william_watson « Thu Apr 27, 2023 11:31 am
Replies: 2
by william_watson » Thu Apr 13, 2023 10:46 am

2 Replies

1761 Views

Last post by william_watson
Thu Apr 27, 2023 11:31 am
Fatal error in MPI_Allreduce: Other MPI error, error stack

Last post by ferenc_karsai « Tue Apr 25, 2023 10:15 pm
Replies: 1
by guanzhi_li » Sun Apr 23, 2023 3:33 am

1 Replies

1812 Views

Last post by ferenc_karsai
Tue Apr 25, 2023 10:15 pm
output of GW calculation returns much higher excitation energies

Last post by awang95 « Tue Apr 25, 2023 4:20 pm
Replies: 2
by awang95 » Tue Apr 25, 2023 2:15 am

2 Replies

1444 Views

Last post by awang95
Tue Apr 25, 2023 4:20 pm
Vander waal correction on HSE06 calculation

Last post by raj_sah « Mon Apr 24, 2023 5:53 pm
Replies: 2
by raj_sah » Sat Apr 22, 2023 2:40 pm

2 Replies

1579 Views

Last post by raj_sah
Mon Apr 24, 2023 5:53 pm

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