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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Mon Sep 24, 2018 1:44 pm
Thermal conductivity calculation of light atom containing compounds

Last post by tanmoy_paul « Wed Apr 23, 2025 10:44 am
Replies: 6
by tanmoy_paul » Wed Apr 16, 2025 1:29 pm

6 Replies

43086 Views

Last post by tanmoy_paul
Wed Apr 23, 2025 10:44 am
Is setting ISYM = 0 recommended for structure optimizations?

Last post by michael_wolloch « Wed Apr 23, 2025 8:21 am
Replies: 3
by asrosen » Thu Apr 10, 2025 8:39 pm

3 Replies

86485 Views

Last post by michael_wolloch
Wed Apr 23, 2025 8:21 am
Why inner loop and outer loop energy differs by a lot and how to reduce it

Last post by michael_wolloch « Wed Apr 23, 2025 8:10 am
Replies: 3
by mukesh.phy » Wed Apr 16, 2025 5:57 pm

3 Replies

12057 Views

Last post by michael_wolloch
Wed Apr 23, 2025 8:10 am
Inconsistent structures from vasp and lammps trajectory using MLFF

Last post by andreas.singraber « Wed Apr 23, 2025 8:04 am
Replies: 5
by suojiang_zhang1 » Mon Apr 14, 2025 10:21 am

5 Replies

55290 Views

Last post by andreas.singraber
Wed Apr 23, 2025 8:04 am
Thermal Expansion using MLFF

Last post by ferenc_karsai « Wed Apr 23, 2025 7:54 am
Replies: 1
by Fermi1976 » Tue Apr 22, 2025 7:11 pm

1 Replies

2534 Views

Last post by ferenc_karsai
Wed Apr 23, 2025 7:54 am
Mining an old OUTCAR for ML_AB data?

Last post by andreas.singraber « Wed Apr 23, 2025 7:43 am
Replies: 4
by victor_robinson » Fri Mar 17, 2023 10:18 pm

4 Replies

13438 Views

Last post by andreas.singraber
Wed Apr 23, 2025 7:43 am
CDW for TaS2 monolayer

Last post by fabien_tran1 « Tue Apr 22, 2025 7:38 pm
Replies: 1
by ahsan_javed » Tue Apr 22, 2025 5:58 pm

1 Replies

3714 Views

Last post by fabien_tran1
Tue Apr 22, 2025 7:38 pm
wannier90.amn files not being produced

Last post by sakidja_577 « Tue Apr 22, 2025 6:50 pm
Replies: 2
by sakidja_577 » Sat Nov 16, 2024 5:05 pm

2 Replies

8660 Views

Last post by sakidja_577
Tue Apr 22, 2025 6:50 pm
OOM with supercell, vasp_gam

Last post by patrizio_graziosi « Tue Apr 22, 2025 9:06 am
Replies: 2
by patrizio_graziosi » Fri Apr 18, 2025 6:25 am

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Last post by patrizio_graziosi
Tue Apr 22, 2025 9:06 am
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

27250 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

26168 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

62276 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

11803 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

38216 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

180330 Views

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

66461 Views

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

70873 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

33262 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

78717 Views

Last post by michael_wolloch
Fri Apr 11, 2025 2:37 pm

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