Using VASP

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molecular crystal BSE spectra

Last post by fabien_tran1 « Fri Apr 25, 2025 2:30 pm
Replies: 1
by subrata » Fri Apr 25, 2025 10:23 am

1 Replies

7891 Views

Last post by fabien_tran1
Fri Apr 25, 2025 2:30 pm
Inconsistent structures from vasp and lammps trajectory using MLFF

Last post by andreas.singraber « Thu Apr 24, 2025 12:31 pm
Replies: 9
by suojiang_zhang1 » Mon Apr 14, 2025 10:21 am

9 Replies

127035 Views

Last post by andreas.singraber
Thu Apr 24, 2025 12:31 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

72982 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

102657 Views

Last post by michael_wolloch
Wed Apr 23, 2025 8:21 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

23859 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

10258 Views

Last post by fabien_tran1
Tue Apr 22, 2025 7:38 pm
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

34939 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

35761 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

73107 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

18028 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

48637 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

191146 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

79384 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

36427 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

81596 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

47520 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

1154543 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

50231 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

67020 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

26125 Views

Last post by michael_wolloch
Wed Apr 09, 2025 8:05 am

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