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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Momentum Matrix elements

Last post by manuel_engel1 « Sat Mar 29, 2025 12:53 pm
Replies: 17
by kaynat_kalvi » Mon Feb 17, 2025 10:56 am
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Last post by manuel_engel1
Sat Mar 29, 2025 12:53 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

29731 Views

Last post by marie-therese.huebsch
Fri Mar 28, 2025 2:47 pm
Merging two or more ML_AB files

Last post by marie-therese.huebsch « Fri Mar 28, 2025 2:40 pm
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by ivan.kondov@kit.edu » Fri Mar 28, 2025 1:46 pm

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Last post by marie-therese.huebsch
Fri Mar 28, 2025 2:40 pm
WF convergence issue

Last post by marie-therese.huebsch « Fri Mar 28, 2025 2:32 pm
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by aldo_romero1 » Fri Mar 28, 2025 1:19 pm

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Last post by marie-therese.huebsch
Fri Mar 28, 2025 2:32 pm
dft+U

Last post by marie-therese.huebsch « Fri Mar 28, 2025 2:25 pm
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by atul_pandey » Fri Mar 28, 2025 7:14 am

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Last post by marie-therese.huebsch
Fri Mar 28, 2025 2:25 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

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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

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Last post by atul_pandey
Thu Mar 27, 2025 7:23 pm
NEB calculations using MLFF

Last post by melissa_sanseverino « Thu Mar 27, 2025 3:08 pm
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by melissa_sanseverino » Tue Mar 25, 2025 5:23 pm

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Last post by melissa_sanseverino
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Dielectric function beyond IPA

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

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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

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Last post by Fermi1976
Wed Mar 26, 2025 8:26 pm
Delta-SCF (ΔSCF)

Last post by idan_haritan « Wed Mar 26, 2025 1:24 pm

by idan_haritan » Wed Mar 26, 2025 1:24 pm

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Last post by idan_haritan
Wed Mar 26, 2025 1:24 pm
Insufficient FFT grids for ML_FF production run

Last post by marie-therese.huebsch « Tue Mar 25, 2025 11:11 am
Replies: 1
by chamara_somarathna » Mon Mar 24, 2025 7:13 pm

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Last post by marie-therese.huebsch
Tue Mar 25, 2025 11:11 am
How to calculate electron phonon coupling const.( lambda) for superconducting temperature calculation.

Last post by marie-therese.huebsch « Tue Mar 25, 2025 10:38 am
Replies: 3
by Kuldeep_kargeti » Tue Mar 25, 2025 8:55 am

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Last post by marie-therese.huebsch
Tue Mar 25, 2025 10:38 am
All lectron Carbon PseadoPotential

Last post by ronald_redmer1 « Mon Mar 24, 2025 5:49 pm
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by ronald_redmer1 » Fri Mar 21, 2025 9:50 pm

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Last post by ronald_redmer1
Mon Mar 24, 2025 5:49 pm
off-diagonal elements of dielectric tensor change from antisymmetric to symmetric in going from LEPSILON to LOPTICS

Last post by sophie_weber « Mon Mar 24, 2025 4:52 pm
Replies: 8
by sophie_weber » Thu Mar 06, 2025 2:39 pm

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Last post by sophie_weber
Mon Mar 24, 2025 4:52 pm
How to converse the vasp CONTCAR or POSCAR to the lammps data?

Last post by martin.schlipf « Mon Mar 24, 2025 1:38 pm
Replies: 7
by suojiang_zhang1 » Fri Mar 21, 2025 3:39 am

7 Replies

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Last post by martin.schlipf
Mon Mar 24, 2025 1:38 pm
KERNEL_TRUNCATION

Last post by martin.schlipf « Fri Mar 21, 2025 4:25 pm
Replies: 6
by reza_namakian1 » Thu Mar 13, 2025 4:42 pm

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Last post by martin.schlipf
Fri Mar 21, 2025 4:25 pm
Are FFT grids (NGX,NGY,NGZ) effective in a simulation with ML_MODE=run?

Last post by martin.schlipf « Fri Mar 21, 2025 3:13 pm
Replies: 1
by xiancai » Fri Mar 21, 2025 2:28 pm

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18688 Views

Last post by martin.schlipf
Fri Mar 21, 2025 3:13 pm
gw_model.F

Last post by martin.schlipf « Thu Mar 20, 2025 8:59 am
Replies: 3
by subrata » Tue Mar 18, 2025 3:34 pm

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Last post by martin.schlipf
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