Using VASP

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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

2758 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

2184 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

1238 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

1289 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

1663 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

2623 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

4114 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

1574 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

1134 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

1594 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

1653 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

1363 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

1471 Views

Last post by raj_sah
Mon Apr 24, 2023 5:53 pm
BSE Calculation: dielectric matrix contains only zeros and ones

Last post by alexey.tal « Mon Apr 24, 2023 3:07 pm
Replies: 13
by shuo_tao » Mon Apr 17, 2023 6:38 pm

13 Replies

4278 Views

Last post by alexey.tal
Mon Apr 24, 2023 3:07 pm
DOS and Band Structure Calculation

Last post by merzuk.kaltak « Mon Apr 24, 2023 9:31 am
Replies: 1
by Mausumi » Fri Apr 21, 2023 6:06 am

1 Replies

1523 Views

Last post by merzuk.kaltak
Mon Apr 24, 2023 9:31 am
ENCUT Convergence

Last post by alex « Mon Apr 24, 2023 6:59 am
Replies: 1
by Mausumi » Fri Apr 21, 2023 6:08 am

1 Replies

1028 Views

Last post by alex
Mon Apr 24, 2023 6:59 am
[MLFF error] Inconsistent initialization of ion. and lat. DOFs

Last post by ferenc_karsai « Thu Apr 20, 2023 12:44 pm
Replies: 1
by exk301 » Wed Apr 19, 2023 6:51 pm

1 Replies

2118 Views

Last post by ferenc_karsai
Thu Apr 20, 2023 12:44 pm
Problem calculating band structure with HSE06 and KPOINTS_OPT file

Last post by ferenc_karsai « Thu Apr 20, 2023 12:40 pm
Replies: 4
by hatedark1 » Wed Apr 19, 2023 12:50 am

4 Replies

2156 Views

Last post by ferenc_karsai
Thu Apr 20, 2023 12:40 pm
Merging ML_AB files, molecule and slab

Last post by ferenc_karsai « Tue Apr 18, 2023 10:59 am
Replies: 1
by kazem_zhour » Wed Apr 12, 2023 8:59 am

1 Replies

1103 Views

Last post by ferenc_karsai
Tue Apr 18, 2023 10:59 am
drift in forces

Last post by henrique_miranda « Mon Apr 17, 2023 11:15 am
Replies: 5
by IBRAHIM » Thu Mar 23, 2023 1:24 am

5 Replies

2660 Views

Last post by henrique_miranda
Mon Apr 17, 2023 11:15 am

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