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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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

33120 Views

Last post by marie-therese.huebsch
Fri Apr 04, 2025 1:48 pm
Merging two or more ML_AB files

Last post by marie-therese.huebsch « Wed Apr 02, 2025 1:41 pm
Replies: 3
by ivan.kondov@kit.edu » Fri Mar 28, 2025 1:46 pm

3 Replies

170742 Views

Last post by marie-therese.huebsch
Wed Apr 02, 2025 1:41 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

70541 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

142618 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

74888 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

29248 Views

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

24156 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
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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

28704 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

56181 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

52402 Views

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

83347 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

16594 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

142697 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

125597 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

34149 Views

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

8 Replies

205532 Views

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

145261 Views

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

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