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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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

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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

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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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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

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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
Wed Apr 09, 2025 11:15 am
NVE

Last post by michael_wolloch « Wed Apr 09, 2025 8:05 am
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by reza_namakian1 » Tue Apr 08, 2025 4:41 pm

1 Replies

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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

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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

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Tue Apr 08, 2025 8:35 am
AIMD SIMULATION IN THE VASP

Last post by michael_wolloch « Tue Apr 08, 2025 7:20 am
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by Asmabi Thottahill » Mon Apr 07, 2025 4:47 pm

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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

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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

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Last post by marie-therese.huebsch
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Memory usage of VASP

Last post by andreas.singraber « Wed Apr 02, 2025 7:47 am
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by chamara_somarathna » Mon Mar 31, 2025 6:28 pm

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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

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Last post by marie-therese.huebsch
Wed Apr 02, 2025 7:00 am
NEB calculations using MLFF

Last post by marie-therese.huebsch « Tue Apr 01, 2025 12:33 pm
Replies: 3
by melissa_sanseverino » Tue Mar 25, 2025 5:23 pm

3 Replies

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Last post by marie-therese.huebsch
Tue Apr 01, 2025 12:33 pm
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

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Last post by marie-therese.huebsch
Tue Apr 01, 2025 7:57 am
it become slower train when copying ML_ABN to ML_AB to continue to train

Last post by marie-therese.huebsch « Mon Mar 31, 2025 10:08 am
Replies: 1
by suojiang_zhang1 » Sat Mar 29, 2025 9:53 am

1 Replies

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Last post by marie-therese.huebsch
Mon Mar 31, 2025 10:08 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

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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

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Last post by chamara_somarathna
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