Using VASP

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wB97 functionals

Last post by fabien_tran1 « Tue Apr 22, 2025 8:41 am
Replies: 2
by giaan_kler-young » Tue Apr 15, 2025 2:20 pm

2 Replies

32603 Views

Last post by fabien_tran1
Tue Apr 22, 2025 8:41 am
HSE06 calculation stuck at 5th electronic step.

Last post by michael_wolloch « Tue Apr 22, 2025 7:41 am
Replies: 3
by hszhao.cn@gmail.com » Thu Apr 17, 2025 1:23 pm

3 Replies

33248 Views

Last post by michael_wolloch
Tue Apr 22, 2025 7:41 am
it become slower train when copying ML_ABN to ML_AB to continue to train

Last post by marie-therese.huebsch « Tue Apr 22, 2025 6:00 am
Replies: 4
by suojiang_zhang1 » Sat Mar 29, 2025 9:53 am

4 Replies

70792 Views

Last post by marie-therese.huebsch
Tue Apr 22, 2025 6:00 am
Including total magnetization and number of electrons in `vasprun.xml`

Last post by michael_wolloch « Thu Apr 17, 2025 10:24 am
Replies: 1
by sean_kavanagh » Wed Apr 16, 2025 7:42 pm

1 Replies

16140 Views

Last post by michael_wolloch
Thu Apr 17, 2025 10:24 am
Geometry relaxation with external electric field

Last post by michael_wolloch « Wed Apr 16, 2025 7:37 am
Replies: 5
by anton » Wed Mar 15, 2017 10:53 am

5 Replies

45866 Views

Last post by michael_wolloch
Wed Apr 16, 2025 7:37 am
NEB calculations using MLFF

Last post by marie-therese.huebsch « Tue Apr 15, 2025 1:23 pm
Replies: 5
by melissa_sanseverino » Tue Mar 25, 2025 5:23 pm

5 Replies

188500 Views

Last post by marie-therese.huebsch
Tue Apr 15, 2025 1:23 pm
VASP cannot calculate forces on atoms in the presence of electric field.

Last post by michael_wolloch « Mon Apr 14, 2025 2:01 pm
Replies: 3
by hszhao.cn@gmail.com » Sat Apr 12, 2025 6:36 am

3 Replies

77342 Views

Last post by michael_wolloch
Mon Apr 14, 2025 2:01 pm
XANES for a non-periodic molecule

Last post by michael_wolloch « Mon Apr 14, 2025 8:57 am
Replies: 1
by kevin_tran3 » Mon Apr 14, 2025 12:11 am

1 Replies

35056 Views

Last post by michael_wolloch
Mon Apr 14, 2025 8:57 am
Clarification Regarding Optical Calculations

Last post by michael_wolloch « Fri Apr 11, 2025 2:37 pm
Replies: 1
by scanmat_centre » Thu Apr 10, 2025 9:32 am

1 Replies

80183 Views

Last post by michael_wolloch
Fri Apr 11, 2025 2:37 pm
how to select the atom_style and define the bond_style in lammps using vasp_mlff

Last post by andreas.singraber « Fri Apr 11, 2025 9:34 am
Replies: 3
by suojiang_zhang1 » Thu Apr 10, 2025 5:29 am

3 Replies

44925 Views

Last post by andreas.singraber
Fri Apr 11, 2025 9:34 am
Momentum Matrix elements

Last post by kaynat_kalvi « Thu Apr 10, 2025 3:40 pm
Replies: 26
by kaynat_kalvi » Mon Feb 17, 2025 10:56 am
1

2
26 Replies

1142965 Views

Last post by kaynat_kalvi
Thu Apr 10, 2025 3:40 pm
EFIELD_PEAD E-field response for excited local state

Last post by oscarlb « Thu Apr 10, 2025 3:03 pm
Replies: 4
by oscarlb » Wed Apr 09, 2025 7:53 am

4 Replies

48241 Views

Last post by oscarlb
Thu Apr 10, 2025 3:03 pm
1D-like charge system

Last post by marie-therese.huebsch « Wed Apr 09, 2025 11:15 am
Replies: 3
by paulanatalia_abufager » Sun Apr 06, 2025 10:09 am

3 Replies

65317 Views

Last post by marie-therese.huebsch
Wed Apr 09, 2025 11:15 am
NVE

Last post by michael_wolloch « Wed Apr 09, 2025 8:05 am
Replies: 1
by reza_namakian1 » Tue Apr 08, 2025 4:41 pm

1 Replies

24749 Views

Last post by michael_wolloch
Wed Apr 09, 2025 8:05 am
large oscillator strength but small imaginary dielectric function

Last post by alexey.tal « Tue Apr 08, 2025 2:07 pm
Replies: 4
by awang95 » Wed Jan 03, 2024 8:31 am

4 Replies

81431 Views

Last post by alexey.tal
Tue Apr 08, 2025 2:07 pm
Work function on MHP. Slope in the potential energy.

Last post by martin.schlipf « Tue Apr 08, 2025 8:35 am
Replies: 3
by hheffner » Mon Mar 10, 2025 4:26 pm

3 Replies

83001 Views

Last post by martin.schlipf
Tue Apr 08, 2025 8:35 am
AIMD SIMULATION IN THE VASP

Last post by michael_wolloch « Tue Apr 08, 2025 7:20 am
Replies: 1
by Asmabi Thottahill » Mon Apr 07, 2025 4:47 pm

1 Replies

25938 Views

Last post by michael_wolloch
Tue Apr 08, 2025 7:20 am
Merging two or more ML_AB files

Last post by marie-therese.huebsch « Mon Apr 07, 2025 9:07 am
Replies: 5
by ivan.kondov@kit.edu » Fri Mar 28, 2025 1:46 pm

5 Replies

265018 Views

Last post by marie-therese.huebsch
Mon Apr 07, 2025 9:07 am
r2SCAN calculations consistently underestimating energy

Last post by marie-therese.huebsch « Fri Apr 04, 2025 1:48 pm
Replies: 1
by rmz4ed » Fri Apr 04, 2025 1:40 pm

1 Replies

75521 Views

Last post by marie-therese.huebsch
Fri Apr 04, 2025 1:48 pm
Memory usage of VASP

Last post by andreas.singraber « Wed Apr 02, 2025 7:47 am
Replies: 2
by chamara_somarathna » Mon Mar 31, 2025 6:28 pm

2 Replies

99117 Views

Last post by andreas.singraber
Wed Apr 02, 2025 7:47 am

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