Using VASP

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Segmentation fault when running VASP with ML_LMLFF = .TRUE.

Last post by ferenc_karsai « Fri Apr 22, 2022 4:47 am
Replies: 5
by dominika_melicherova1 » Sat Apr 16, 2022 9:03 am

5 Replies

8028 Views

Last post by ferenc_karsai
Fri Apr 22, 2022 4:47 am
Continuation Run with Wannier90

Last post by merzuk.kaltak « Wed Apr 20, 2022 2:07 pm
Replies: 1
by james_boulton » Wed Apr 20, 2022 12:40 am

1 Replies

3714 Views

Last post by merzuk.kaltak
Wed Apr 20, 2022 2:07 pm
Step separation for ACFDTR calculations in VASP 6

Last post by kdoblhoff « Tue Apr 19, 2022 1:26 pm
Replies: 2
by Michael.Sluydts » Wed May 12, 2021 8:57 am

2 Replies

6848 Views

Last post by kdoblhoff
Tue Apr 19, 2022 1:26 pm
error? in automatic determination of ntaupar in rpar calculations

Last post by kdoblhoff « Tue Apr 19, 2022 12:35 pm
Replies: 7
by kdoblhoff » Wed Mar 30, 2022 1:47 pm

7 Replies

10205 Views

Last post by kdoblhoff
Tue Apr 19, 2022 12:35 pm
problem in the BSE step of optical calculation

Last post by merzuk.kaltak « Tue Apr 19, 2022 11:58 am
Replies: 1
by alok_shukla1 » Fri Apr 15, 2022 8:41 pm

1 Replies

3946 Views

Last post by merzuk.kaltak
Tue Apr 19, 2022 11:58 am
No fluctuation in magnetic moment during MD simulation

Last post by merzuk.kaltak « Tue Apr 19, 2022 11:54 am
Replies: 1
by alok_shukla1 » Fri Apr 15, 2022 8:32 pm

1 Replies

3504 Views

Last post by merzuk.kaltak
Tue Apr 19, 2022 11:54 am
Unfolding Fermi surface using b4vasp.

Last post by merzuk.kaltak « Tue Apr 19, 2022 11:53 am
Replies: 1
by thixuandiem_dang » Sun Apr 17, 2022 4:51 pm

1 Replies

3753 Views

Last post by merzuk.kaltak
Tue Apr 19, 2022 11:53 am
minus value at z position and program termination

Last post by gu301purdue « Sat Apr 16, 2022 2:12 am
Replies: 3
by gu301purdue » Thu Apr 07, 2022 5:43 pm

3 Replies

5185 Views

Last post by gu301purdue
Sat Apr 16, 2022 2:12 am
vasp MD temperature fluctuation too big

Last post by ferenc_karsai « Mon Apr 11, 2022 6:48 am
Replies: 3
by Felix » Mon Sep 01, 2014 9:20 am

3 Replies

7233 Views

Last post by ferenc_karsai
Mon Apr 11, 2022 6:48 am
How to change the atomic number of an ion

Last post by merzuk.kaltak « Thu Apr 07, 2022 6:45 am
Replies: 1
by lufromm19 » Wed Apr 06, 2022 2:38 pm

1 Replies

3946 Views

Last post by merzuk.kaltak
Thu Apr 07, 2022 6:45 am
Numerical error in Fermi level - whether system should be classified as insulator or metal

Last post by merzuk.kaltak « Wed Apr 06, 2022 11:37 am
Replies: 3
by alpinnovianus » Tue Apr 05, 2022 1:53 am

3 Replies

5637 Views

Last post by merzuk.kaltak
Wed Apr 06, 2022 11:37 am
DOS using HSE06 and ISMEAR -5

Last post by IBRAHIM « Tue Apr 05, 2022 11:20 pm
Replies: 2
by IBRAHIM » Mon Apr 04, 2022 12:15 am

2 Replies

4774 Views

Last post by IBRAHIM
Tue Apr 05, 2022 11:20 pm
Correct total energy value

Last post by IBRAHIM « Tue Apr 05, 2022 11:19 pm
Replies: 2
by IBRAHIM » Thu Mar 31, 2022 1:32 am

2 Replies

4510 Views

Last post by IBRAHIM
Tue Apr 05, 2022 11:19 pm
frequency dependent dielectric job

Last post by merzuk.kaltak « Tue Apr 05, 2022 1:29 pm
Replies: 1
by valeria_butera » Mon Mar 28, 2022 3:06 pm

1 Replies

4320 Views

Last post by merzuk.kaltak
Tue Apr 05, 2022 1:29 pm
OSZICAR documetation misunderstanding

Last post by merzuk.kaltak « Mon Apr 04, 2022 9:37 am
Replies: 1
by olgert_dallakyan » Tue Mar 29, 2022 11:55 am

1 Replies

3852 Views

Last post by merzuk.kaltak
Mon Apr 04, 2022 9:37 am
Restart SCF with a large k-mesh

Last post by marie-therese.huebsch « Fri Apr 01, 2022 2:28 pm
Replies: 3
by pascal_boulet1 » Thu Mar 24, 2022 3:53 pm

3 Replies

6709 Views

Last post by marie-therese.huebsch
Fri Apr 01, 2022 2:28 pm
Some questions about the content of PROCAR file when using "LNONCOLLINEAR=.TRUE." option.

Last post by marie-therese.huebsch « Thu Mar 31, 2022 2:22 pm
Replies: 7
by hszhao.cn@gmail.com » Thu Mar 31, 2022 4:13 am

7 Replies

9383 Views

Last post by marie-therese.huebsch
Thu Mar 31, 2022 2:22 pm
When will the MLFF function be open

Last post by ungur.liviu « Thu Mar 31, 2022 6:29 am
Replies: 4
by weiyu_song1 » Tue Nov 09, 2021 6:34 am

4 Replies

14477 Views

Last post by ungur.liviu
Thu Mar 31, 2022 6:29 am
timing and accounting information

Last post by kdoblhoff « Wed Mar 30, 2022 12:17 pm
Replies: 2
by kdoblhoff » Mon Mar 28, 2022 1:10 pm

2 Replies

5276 Views

Last post by kdoblhoff
Wed Mar 30, 2022 12:17 pm
About the equation used by non-collinear electronic structure calculation.

Last post by marie-therese.huebsch « Wed Mar 30, 2022 11:40 am
Replies: 3
by hszhao.cn@gmail.com » Wed Mar 30, 2022 9:07 am

3 Replies

5127 Views

Last post by marie-therese.huebsch
Wed Mar 30, 2022 11:40 am

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