Using VASP

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Can cluster molecule models with vacuum on a,b and c sides be run with ISIF=2?

Last post by SKM « Fri Oct 06, 2023 4:38 am
Replies: 5
by SKM » Tue Oct 03, 2023 8:27 am

5 Replies

15489 Views

Last post by SKM
Fri Oct 06, 2023 4:38 am
Phonon calculation in parallel mode

Last post by nigel_hew « Wed Oct 04, 2023 1:38 pm
Replies: 5
by Tobias Kraemer » Thu Jul 20, 2017 4:29 pm

5 Replies

12244 Views

Last post by nigel_hew
Wed Oct 04, 2023 1:38 pm
Problem to calculate SCF + nonSCF with KPOINTS_OPT in relation with parallel keywordoptions

Last post by pascal_boulet1 « Tue Oct 03, 2023 12:28 pm
Replies: 5
by pascal_boulet1 » Sat Jul 22, 2023 2:59 pm

5 Replies

15573 Views

Last post by pascal_boulet1
Tue Oct 03, 2023 12:28 pm
DFPT (IBRION = 8)

Last post by hamza_bouafia_LGP « Mon Oct 02, 2023 3:32 pm
Replies: 6
by hamza_bouafia_LGP » Thu Sep 21, 2023 9:07 am

6 Replies

12521 Views

Last post by hamza_bouafia_LGP
Mon Oct 02, 2023 3:32 pm
HDF5 call in vhdf5.F:110 produced error: 29

Last post by IBRAHIM « Mon Oct 02, 2023 3:11 am
Replies: 3
by IBRAHIM » Mon Sep 25, 2023 10:15 am

3 Replies

9560 Views

Last post by IBRAHIM
Mon Oct 02, 2023 3:11 am
Can I safely replace the calculation of SCAN+rVV1O with R2SCAN+rVV10?

Last post by chenggoj « Sun Oct 01, 2023 2:38 am
Replies: 4
by chenggoj » Fri Sep 29, 2023 2:03 am

4 Replies

11824 Views

Last post by chenggoj
Sun Oct 01, 2023 2:38 am
Warning or Error? BRMIX: very serious problems

Last post by andreas.singraber « Fri Sep 29, 2023 10:05 am
Replies: 1
by alpinnovianus » Tue Sep 26, 2023 3:37 am

1 Replies

8267 Views

Last post by andreas.singraber
Fri Sep 29, 2023 10:05 am
Limiting VASP output files

Last post by andreas.singraber « Fri Sep 29, 2023 7:33 am
Replies: 3
by burakgurlek » Wed Sep 27, 2023 9:25 pm

3 Replies

9538 Views

Last post by andreas.singraber
Fri Sep 29, 2023 7:33 am
Definition of Error in MLFF

Last post by burakgurlek « Wed Sep 27, 2023 9:07 pm
Replies: 8
by burakgurlek » Thu Sep 07, 2023 1:30 pm

8 Replies

14367 Views

Last post by burakgurlek
Wed Sep 27, 2023 9:07 pm
HSE06 with rVV10

Last post by andreas.singraber « Wed Sep 27, 2023 3:23 pm
Replies: 1
by raj_sah » Wed Sep 27, 2023 4:15 am

1 Replies

7702 Views

Last post by andreas.singraber
Wed Sep 27, 2023 3:23 pm
NEB energy and single-point energy discrepancy

Last post by miguel_san-miguel « Mon Sep 25, 2023 12:02 pm
Replies: 2
by miguel_san-miguel » Sun Sep 24, 2023 5:01 pm

2 Replies

8904 Views

Last post by miguel_san-miguel
Mon Sep 25, 2023 12:02 pm
Couldn't get .amn files while using LSCDM=TRUE and ISPIN=2

Last post by merzuk.kaltak « Mon Sep 25, 2023 7:48 am
Replies: 1
by sadhik22 » Sat Sep 23, 2023 12:41 am

1 Replies

8384 Views

Last post by merzuk.kaltak
Mon Sep 25, 2023 7:48 am
Guidance Needed: KPAR, NPAR, and NCORE Parameter Settings

Last post by Ingrid Švajger « Fri Sep 22, 2023 11:51 am
Replies: 3
by Ingrid Švajger » Tue Jul 18, 2023 9:32 am

3 Replies

9958 Views

Last post by Ingrid Švajger
Fri Sep 22, 2023 11:51 am
IBZKPT file

Last post by merzuk.kaltak « Thu Sep 21, 2023 6:58 am
Replies: 1
by IBRAHIM » Thu Sep 21, 2023 1:26 am

1 Replies

5050 Views

Last post by merzuk.kaltak
Thu Sep 21, 2023 6:58 am
Hubbard term calculations

Last post by merzuk.kaltak « Tue Sep 19, 2023 7:10 am
Replies: 1
by hamza_bouafia_LGP » Mon Sep 18, 2023 5:42 pm

1 Replies

5171 Views

Last post by merzuk.kaltak
Tue Sep 19, 2023 7:10 am
Questions about Collinear and Non-collinear runs

Last post by vahid_askarpour « Mon Sep 18, 2023 7:46 pm
Replies: 13
by hong_tang1 » Tue Sep 21, 2021 3:24 pm

13 Replies

33801 Views

Last post by vahid_askarpour
Mon Sep 18, 2023 7:46 pm
Symmetry in dielectric tensor

Last post by merzuk.kaltak « Mon Sep 18, 2023 12:37 pm
Replies: 2
by mingjian » Wed Sep 13, 2023 4:54 pm

2 Replies

2623 Views

Last post by merzuk.kaltak
Mon Sep 18, 2023 12:37 pm
SOC calculation for non-magnetic material

Last post by merzuk.kaltak « Mon Sep 18, 2023 6:46 am
Replies: 4
by liuhuimeiwoo » Tue Nov 13, 2018 1:48 pm

4 Replies

6013 Views

Last post by merzuk.kaltak
Mon Sep 18, 2023 6:46 am
ERROR in subspace rotation PDSYEVX/ PZHEEVX: not enough eigenvalues

Last post by fabien_tran1 « Fri Sep 15, 2023 2:30 pm
Replies: 2
by rishikanta_m » Sun Sep 10, 2023 11:48 am

2 Replies

7042 Views

Last post by fabien_tran1
Fri Sep 15, 2023 2:30 pm
What alternatives to optical properties with HSE06

Last post by merzuk.kaltak « Fri Sep 15, 2023 7:36 am
Replies: 4
by pascal_boulet1 » Mon Sep 11, 2023 1:09 pm

4 Replies

3038 Views

Last post by merzuk.kaltak
Fri Sep 15, 2023 7:36 am

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