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VASP 6.3.0 loop time is slower than 6.2.1 on specific node architecture for a hybrid calculation

Last post by guyohad « Wed Aug 09, 2023 11:23 am
Replies: 6
by guyohad » Mon May 16, 2022 4:48 pm

6 Replies

32328 Views

Last post by guyohad
Wed Aug 09, 2023 11:23 am
IBZKPT symmetry error

Last post by aaron_kaplan2 « Thu Aug 03, 2023 5:44 pm
Replies: 2
by aaron_kaplan2 » Thu Aug 03, 2023 12:16 am

2 Replies

16746 Views

Last post by aaron_kaplan2
Thu Aug 03, 2023 5:44 pm
bug when running TDHF with explicit k-point

Last post by alexey.tal « Fri Jul 21, 2023 8:16 am
Replies: 3
by awang95 » Mon Jul 10, 2023 6:55 pm

3 Replies

17065 Views

Last post by alexey.tal
Fri Jul 21, 2023 8:16 am
bug in vhdf5.F when running NEB with VTST

Last post by aaron_kaplan2 « Mon Jul 10, 2023 4:32 pm
Replies: 5
by awang95 » Thu Nov 03, 2022 4:39 pm

5 Replies

27152 Views

Last post by aaron_kaplan2
Mon Jul 10, 2023 4:32 pm
ML_ISTART = 1 doesn't work with different element types - v6.4.1

Last post by ferenc_karsai « Mon Jul 03, 2023 9:25 am
Replies: 4
by john_martirez1 » Wed Jun 28, 2023 2:26 pm

4 Replies

15318 Views

Last post by ferenc_karsai
Mon Jul 03, 2023 9:25 am
interruption of calculation during the SCF

Last post by alex « Thu Jun 29, 2023 7:16 am
Replies: 6
by marco_infantino » Wed Jun 21, 2023 1:00 pm

6 Replies

18895 Views

Last post by alex
Thu Jun 29, 2023 7:16 am
Number of basis functions in ML_FF capped below ML_MB

Last post by ferenc_karsai « Fri Jun 23, 2023 11:57 am
Replies: 5
by andreas_mlkner » Thu Jun 22, 2023 11:00 am

5 Replies

15227 Views

Last post by ferenc_karsai
Fri Jun 23, 2023 11:57 am
Concern with Ghost-State in Tungsten PAW Potentials

Last post by fabien_tran1 « Wed Jun 21, 2023 3:49 pm
Replies: 1
by armando_a_morin » Wed Jun 21, 2023 2:08 pm

1 Replies

10726 Views

Last post by fabien_tran1
Wed Jun 21, 2023 3:49 pm
VASP version 6.4.X specific bug in band structures with PBE0 hybrid functional

Last post by soungminbae « Wed Jun 21, 2023 3:20 am
Replies: 3
by soungminbae » Wed Jun 14, 2023 2:59 am

3 Replies

14067 Views

Last post by soungminbae
Wed Jun 21, 2023 3:20 am
RMIX: very serious problems / the old and the new charge density differ

Last post by shuo_tao « Fri Jun 02, 2023 4:50 pm
Replies: 11
by lahaye » Thu Jul 06, 2006 6:24 am

11 Replies

74263 Views

Last post by shuo_tao
Fri Jun 02, 2023 4:50 pm
ML_FF is not compatible with IBRION = 5 or 6

Last post by soungminbae « Fri Jun 02, 2023 1:09 am
Replies: 6
by soungminbae » Thu May 25, 2023 7:54 am

6 Replies

18990 Views

Last post by soungminbae
Fri Jun 02, 2023 1:09 am
"Segmentation fault" error while running a calculation with vasp.6.4.1 which was compiled with intel OneApi 2022

Last post by martin.schlipf « Thu Jun 01, 2023 8:29 am
Replies: 3
by amihai_silverman1 » Wed May 31, 2023 9:34 am

3 Replies

11823 Views

Last post by martin.schlipf
Thu Jun 01, 2023 8:29 am
Error "EDDDAV: Call to ZHEGV failed." with AM05

Last post by martin.schlipf « Thu May 25, 2023 8:01 am
Replies: 1
by aldo_ugolotti » Tue May 23, 2023 8:04 am

1 Replies

7234 Views

Last post by martin.schlipf
Thu May 25, 2023 8:01 am
LPARD=.TRUE. not working

Last post by christian.neiss « Wed May 24, 2023 5:44 am
Replies: 2
by christian.neiss » Fri May 19, 2023 7:08 am

2 Replies

9758 Views

Last post by christian.neiss
Wed May 24, 2023 5:44 am
Some tests fail with Intel oneAPI

Last post by andreas.singraber « Fri May 19, 2023 12:56 pm
Replies: 3
by hmenke » Tue May 16, 2023 8:42 am

3 Replies

12686 Views

Last post by andreas.singraber
Fri May 19, 2023 12:56 pm
Inconsistent energies in 6.4 MLFF for different supercells

Last post by andreas.singraber « Wed May 17, 2023 2:09 pm
Replies: 3
by johkl_ » Mon May 15, 2023 5:22 pm

3 Replies

10297 Views

Last post by andreas.singraber
Wed May 17, 2023 2:09 pm
Internal error in: us.F at line: 1332

Last post by andreas.singraber « Tue May 16, 2023 7:56 am
Replies: 1
by manoj_wijesingha » Mon May 15, 2023 10:07 pm

1 Replies

7152 Views

Last post by andreas.singraber
Tue May 16, 2023 7:56 am
Regading ionic relaxation of magnetic system

Last post by rajaraman « Wed May 10, 2023 3:20 am
Replies: 2
by rajaraman » Mon May 08, 2023 2:12 pm

2 Replies

9107 Views

Last post by rajaraman
Wed May 10, 2023 3:20 am
wannier90 bugs

Last post by guyohad « Tue May 09, 2023 5:20 pm
Replies: 4
by guyohad » Sun May 07, 2023 1:21 pm

4 Replies

15404 Views

Last post by guyohad
Tue May 09, 2023 5:20 pm
internal error in: mpi.F when running GW calculation

Last post by awang95 « Tue Apr 25, 2023 1:49 am
Replies: 2
by awang95 » Sun Apr 23, 2023 3:04 am

2 Replies

9836 Views

Last post by awang95
Tue Apr 25, 2023 1:49 am

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