Using VASP

Moderators: Global Moderator, Moderator

New Topic

5612 topics

Page 7 of 281
- Jump to page:
Previous
1
…
5
6
7
8
9
…
281
Next

Topics

Replies

Views

Last post

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

39033 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

84171 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

51296 Views

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

54290 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

70347 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

28635 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

86828 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

87467 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

29497 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

271563 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

78917 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

103159 Views

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

Last post by marie-therese.huebsch « Wed Apr 02, 2025 7:00 am
Replies: 5
by aldo_romero1 » Fri Mar 28, 2025 1:19 pm

5 Replies

195728 Views

Last post by marie-therese.huebsch
Wed Apr 02, 2025 7:00 am
Delta-SCF (ΔSCF)

Last post by marie-therese.huebsch « Tue Apr 01, 2025 7:57 am
Replies: 1
by idan_haritan » Wed Mar 26, 2025 1:24 pm

1 Replies

48525 Views

Last post by marie-therese.huebsch
Tue Apr 01, 2025 7:57 am
All lectron Carbon PseadoPotential

Last post by martin.schlipf « Mon Mar 31, 2025 9:17 am
Replies: 4
by ronald_redmer1 » Fri Mar 21, 2025 9:50 pm

4 Replies

137647 Views

Last post by martin.schlipf
Mon Mar 31, 2025 9:17 am
Insufficient FFT grids for ML_FF production run

Last post by chamara_somarathna « Fri Mar 28, 2025 3:15 pm
Replies: 2
by chamara_somarathna » Mon Mar 24, 2025 7:13 pm

2 Replies

51013 Views

Last post by chamara_somarathna
Fri Mar 28, 2025 3:15 pm
VASP 6.4.0 segmentation fault

Last post by marie-therese.huebsch « Fri Mar 28, 2025 2:47 pm
Replies: 1
by ahsan_javed » Thu Mar 27, 2025 12:02 pm

1 Replies

70715 Views

Last post by marie-therese.huebsch
Fri Mar 28, 2025 2:47 pm
ML training in NpH ensemble leads to a soft stop based on dEPOT

Last post by marie-therese.huebsch « Fri Mar 28, 2025 2:08 pm
Replies: 3
by chamara_somarathna » Mon Mar 24, 2025 6:45 pm

3 Replies

103085 Views

Last post by marie-therese.huebsch
Fri Mar 28, 2025 2:08 pm
lattice thermal conductivity for 2d material

Last post by atul_pandey « Thu Mar 27, 2025 7:23 pm

by atul_pandey » Thu Mar 27, 2025 7:23 pm

0 Replies

25644 Views

Last post by atul_pandey
Thu Mar 27, 2025 7:23 pm
Dielectric function beyond IPA

Last post by atul_pandey « Thu Mar 27, 2025 1:20 pm
Replies: 4
by atul_pandey » Thu Mar 13, 2025 9:24 am

4 Replies

161944 Views

Last post by atul_pandey
Thu Mar 27, 2025 1:20 pm

New Topic

5612 topics

Page 7 of 281
- Jump to page:
Previous
1
…
5
6
7
8
9
…
281
Next

Return to Board Index

Forum permissions

You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum