Using VASP

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Last post by admin « Mon Sep 24, 2018 1:44 pm

by admin » Mon Sep 24, 2018 1:44 pm

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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

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Last post by marie-therese.huebsch
Tue Apr 22, 2025 6:00 am
Thermal conductivity calculation of light atom containing compounds

Last post by tanmoy_paul « Fri Apr 18, 2025 5:30 pm
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by tanmoy_paul » Wed Apr 16, 2025 1:29 pm

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Last post by tanmoy_paul
Fri Apr 18, 2025 5:30 pm
HSE06 calculation stuck at 5th electronic step.

Last post by hszhao.cn@gmail.com « Fri Apr 18, 2025 1:57 pm
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by hszhao.cn@gmail.com » Thu Apr 17, 2025 1:23 pm

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Last post by hszhao.cn@gmail.com
Fri Apr 18, 2025 1:57 pm
OOM with supercell, vasp_gam

Last post by michael_wolloch « Fri Apr 18, 2025 10:36 am
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by patrizio_graziosi » Fri Apr 18, 2025 6:25 am

1 Replies

8511 Views

Last post by michael_wolloch
Fri Apr 18, 2025 10:36 am
Inconsistent structures from vasp and lammps trajectory using MLFF

Last post by suojiang_zhang1 « Fri Apr 18, 2025 2:11 am
Replies: 4
by suojiang_zhang1 » Mon Apr 14, 2025 10:21 am

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Last post by suojiang_zhang1
Fri Apr 18, 2025 2:11 am
Including total magnetization and number of electrons in `vasprun.xml`

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

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Last post by michael_wolloch
Thu Apr 17, 2025 10:24 am
wB97 functionals

Last post by michael_wolloch « Thu Apr 17, 2025 9:13 am
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by giaan_kler-young » Tue Apr 15, 2025 2:20 pm

1 Replies

20904 Views

Last post by michael_wolloch
Thu Apr 17, 2025 9:13 am
Why inner loop and outer loop energy differs by a lot and how to reduce it

Last post by michael_wolloch « Thu Apr 17, 2025 7:44 am
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by mukesh.phy » Wed Apr 16, 2025 5:57 pm

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Last post by michael_wolloch
Thu Apr 17, 2025 7:44 am
Geometry relaxation with external electric field

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

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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
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by melissa_sanseverino » Tue Mar 25, 2025 5:23 pm

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Last post by marie-therese.huebsch
Tue Apr 15, 2025 1:23 pm
VCA in alloy

Last post by michael_wolloch « Tue Apr 15, 2025 12:09 pm
Replies: 3
by kaynat_kalvi » Mon Apr 14, 2025 11:05 am

3 Replies

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Last post by michael_wolloch
Tue Apr 15, 2025 12:09 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

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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
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by kevin_tran3 » Mon Apr 14, 2025 12:11 am

1 Replies

31002 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
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by scanmat_centre » Thu Apr 10, 2025 9:32 am

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Last post by michael_wolloch
Fri Apr 11, 2025 2:37 pm
Is setting ISYM = 0 recommended for structure optimizations?

Last post by michael_wolloch « Fri Apr 11, 2025 12:57 pm
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by asrosen » Thu Apr 10, 2025 8:39 pm

1 Replies

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Last post by michael_wolloch
Fri Apr 11, 2025 12:57 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

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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
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by kaynat_kalvi » Mon Feb 17, 2025 10:56 am
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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
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by oscarlb » Wed Apr 09, 2025 7:53 am

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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

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Last post by marie-therese.huebsch
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