Using VASP

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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

84110 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

51209 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

54184 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

70264 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

28581 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

86736 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

87381 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

29425 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

271456 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

78852 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

103079 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

195611 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

48465 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

137541 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

50939 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

70644 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

103008 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

25587 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

161867 Views

Last post by atul_pandey
Thu Mar 27, 2025 1:20 pm
Question about the phonon dispersion in the tutorial (part 1)

Last post by Fermi1976 « Wed Mar 26, 2025 8:26 pm
Replies: 5
by reynaldo.putra » Mon Mar 24, 2025 10:28 pm

5 Replies

144441 Views

Last post by Fermi1976
Wed Mar 26, 2025 8:26 pm

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