Using VASP

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VCA in VASP 6.4 (with more than 2 elements having partial occupancy)

Last post by seyyedfaridoddin_fattahpour « Tue Oct 24, 2023 9:09 pm
Replies: 2
by seyyedfaridoddin_fattahpour » Mon Oct 23, 2023 5:33 pm

2 Replies

3405 Views

Last post by seyyedfaridoddin_fattahpour
Tue Oct 24, 2023 9:09 pm
Long MLFF learning times before SCF loops

Last post by andreas.singraber « Tue Oct 24, 2023 2:27 pm
Replies: 3
by burakgurlek » Tue Oct 17, 2023 5:21 pm

3 Replies

4360 Views

Last post by andreas.singraber
Tue Oct 24, 2023 2:27 pm
Negative values of piezoelectric tensor

Last post by marie-therese.huebsch « Tue Oct 24, 2023 7:52 am
Replies: 1
by prince_sharma » Sat Oct 21, 2023 2:43 am

1 Replies

1660 Views

Last post by marie-therese.huebsch
Tue Oct 24, 2023 7:52 am
Sub-Space-Matrix is not hermitian in surface slab calculation

Last post by julien_steffen « Mon Oct 23, 2023 3:39 pm
Replies: 2
by julien_steffen » Wed Oct 18, 2023 11:35 am

2 Replies

3795 Views

Last post by julien_steffen
Mon Oct 23, 2023 3:39 pm
Second harmonic generation calculations using vasp

Last post by rbhttri1 « Mon Oct 23, 2023 2:56 pm
Replies: 2
by rbhttri1 » Thu Oct 19, 2023 1:56 am

2 Replies

3435 Views

Last post by rbhttri1
Mon Oct 23, 2023 2:56 pm
Efficiency of Simultaneous Multithreading on a Cluster

Last post by mwuensch « Sun Oct 22, 2023 5:00 pm
Replies: 4
by mwuensch » Wed Oct 18, 2023 10:14 am

4 Replies

5186 Views

Last post by mwuensch
Sun Oct 22, 2023 5:00 pm
Zab_VDW parameter does not show in OUTCAR

Last post by gullbrekken « Sun Oct 22, 2023 11:43 am
Replies: 2
by gullbrekken » Sat Oct 21, 2023 9:01 am

2 Replies

1936 Views

Last post by gullbrekken
Sun Oct 22, 2023 11:43 am
superposition of atomic charge density

Last post by martin.schlipf « Fri Oct 20, 2023 7:15 am
Replies: 1
by li25662 » Thu Oct 19, 2023 9:26 pm

1 Replies

1966 Views

Last post by martin.schlipf
Fri Oct 20, 2023 7:15 am
Complex band structure

Last post by martin.schlipf « Fri Oct 20, 2023 6:22 am
Replies: 1
by golam_morshed » Mon Oct 16, 2023 6:23 pm

1 Replies

2090 Views

Last post by martin.schlipf
Fri Oct 20, 2023 6:22 am
Number of electrons for PARCHG for each k and n is 2?

Last post by yu-chang_chen2 « Wed Oct 18, 2023 5:18 pm
Replies: 4
by yu-chang_chen2 » Mon Oct 16, 2023 4:33 pm

4 Replies

3870 Views

Last post by yu-chang_chen2
Wed Oct 18, 2023 5:18 pm
MLFF Mode SELECT & ALGO = All

Last post by rwindiks « Tue Oct 17, 2023 3:58 pm
Replies: 1
by rwindiks » Mon Oct 16, 2023 5:09 pm

1 Replies

1995 Views

Last post by rwindiks
Tue Oct 17, 2023 3:58 pm
OUTCAR verbosity tags for long relaxations: Suppress bandstructure info for each ionic step while keeping the forces and

Last post by martin.schlipf « Tue Oct 17, 2023 9:30 am
Replies: 3
by LassiL » Fri Oct 13, 2023 12:07 pm

3 Replies

5246 Views

Last post by martin.schlipf
Tue Oct 17, 2023 9:30 am
Constrained magnetic calculations strategy

Last post by sophie_weber « Thu Oct 12, 2023 10:04 am
Replies: 2
by sophie_weber » Thu Sep 28, 2023 10:00 am

2 Replies

10271 Views

Last post by sophie_weber
Thu Oct 12, 2023 10:04 am
MLFF stages of training

Last post by dylan_durkee « Fri Oct 06, 2023 8:07 pm
Replies: 11
by dylan_durkee » Mon Apr 24, 2023 3:26 pm

11 Replies

25123 Views

Last post by dylan_durkee
Fri Oct 06, 2023 8:07 pm
Magnetic moments are zero in OSZICAR

Last post by vahid_askarpour « Fri Oct 06, 2023 6:54 pm
Replies: 1
by vahid_askarpour » Fri Oct 06, 2023 5:26 pm

1 Replies

5488 Views

Last post by vahid_askarpour
Fri Oct 06, 2023 6:54 pm
Band.gap file for hetero structure is not generated after post-processing.

Last post by andreas.singraber « Fri Oct 06, 2023 10:03 am
Replies: 3
by RAMANDEEP SINGH » Thu Sep 28, 2023 10:15 am

3 Replies

10723 Views

Last post by andreas.singraber
Fri Oct 06, 2023 10:03 am
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

14880 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

11726 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

15045 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

11705 Views

Last post by hamza_bouafia_LGP
Mon Oct 02, 2023 3:32 pm

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