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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large oscillator strength but small imaginary dielectric function

Last post by kaynat_kalvi « Mon Apr 07, 2025 9:30 am
Replies: 3
by awang95 » Wed Jan 03, 2024 8:31 am

3 Replies

15287 Views

Last post by kaynat_kalvi
Mon Apr 07, 2025 9:30 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

198752 Views

Last post by marie-therese.huebsch
Mon Apr 07, 2025 9:07 am
1D-like charge system

Last post by marie-therese.huebsch « Mon Apr 07, 2025 6:30 am
Replies: 1
by paulanatalia_abufager » Sun Apr 06, 2025 10:09 am

1 Replies

9606 Views

Last post by marie-therese.huebsch
Mon Apr 07, 2025 6:30 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

48267 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

73321 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

147591 Views

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

77852 Views

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

26098 Views

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

4 Replies

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Last post by martin.schlipf
Mon Mar 31, 2025 9:17 am
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
1

2
17 Replies

777702 Views

Last post by manuel_engel1
Sat Mar 29, 2025 12:53 pm
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

30739 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

58504 Views

Last post by marie-therese.huebsch
Fri Mar 28, 2025 2:47 pm
dft+U

Last post by marie-therese.huebsch « Fri Mar 28, 2025 2:25 pm
Replies: 1
by atul_pandey » Fri Mar 28, 2025 7:14 am

1 Replies

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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

3 Replies

86596 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

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18389 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

146273 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

129559 Views

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

3 Replies

36567 Views

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

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