Using VASP

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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

80243 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

81970 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

25191 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

263669 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

74816 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

98216 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

188942 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

44389 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

40522 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

131469 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

46383 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

67080 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

62398 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

97803 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

22194 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

154771 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

137938 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

39762 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

215404 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

156919 Views

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

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