Using VASP

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Interpretation of reduced KPOINT Set

Last post by rubel « Mon Oct 25, 2021 2:13 pm
Replies: 10
by Vasp1a » Thu Sep 30, 2021 1:49 pm

10 Replies

12170 Views

Last post by rubel
Mon Oct 25, 2021 2:13 pm
Downloading POTCAR files

Last post by martin.schlipf « Fri Oct 22, 2021 6:24 am
Replies: 1
by fsimeski » Fri Oct 22, 2021 12:11 am

1 Replies

6225 Views

Last post by martin.schlipf
Fri Oct 22, 2021 6:24 am
vasp_ncl for magnetic anisotropy calculation

Last post by venkatarohit_punyapu « Thu Oct 21, 2021 3:49 pm
Replies: 2
by venkatarohit_punyapu » Thu Oct 07, 2021 12:37 am

2 Replies

4761 Views

Last post by venkatarohit_punyapu
Thu Oct 21, 2021 3:49 pm
Temperature keeping increasing in long MD run (100 ps +)

Last post by SKM « Thu Oct 21, 2021 8:48 am
Replies: 6
by abalone » Fri Apr 08, 2011 9:36 pm

6 Replies

10491 Views

Last post by SKM
Thu Oct 21, 2021 8:48 am
Doping system modeling: virtual crystal approximation (VCA) vs supercell method.

Last post by martin.schlipf « Wed Oct 20, 2021 7:18 pm
Replies: 1
by hszhao.cn@gmail.com » Tue Oct 19, 2021 11:58 am

1 Replies

6263 Views

Last post by martin.schlipf
Wed Oct 20, 2021 7:18 pm
Effect of LAMBDA on the total energy

Last post by ferenc_karsai « Wed Oct 13, 2021 8:37 am
Replies: 2
by elise.p.kenny » Wed Sep 15, 2021 11:58 pm

2 Replies

5210 Views

Last post by ferenc_karsai
Wed Oct 13, 2021 8:37 am
Band Structure Calculation with HSE06 Functional

Last post by KieranSong « Wed Oct 13, 2021 1:56 am
Replies: 7
by KieranSong » Tue Sep 21, 2021 8:12 am

7 Replies

11273 Views

Last post by KieranSong
Wed Oct 13, 2021 1:56 am
Phonon restart option

Last post by andreas.singraber « Mon Oct 11, 2021 10:29 am
Replies: 2
by valln59 » Tue Oct 05, 2021 11:08 pm

2 Replies

4250 Views

Last post by andreas.singraber
Mon Oct 11, 2021 10:29 am
Slow convergence with hybrid functional

Last post by marie-therese.huebsch « Wed Oct 06, 2021 10:30 am
Replies: 1
by KieranSong » Tue Oct 05, 2021 5:14 am

1 Replies

4970 Views

Last post by marie-therese.huebsch
Wed Oct 06, 2021 10:30 am
Issue with electronic convergence of Yb3+ cation (4f valence electrons)

Last post by ErnekMB « Tue Oct 05, 2021 9:27 pm
Replies: 4
by mateusz_domanski » Tue Sep 21, 2021 4:30 pm

4 Replies

6699 Views

Last post by ErnekMB
Tue Oct 05, 2021 9:27 pm
Spin-orbit coupling in VASP.4.6.31

Last post by andreas.singraber « Thu Sep 30, 2021 9:17 am
Replies: 3
by vasp » Mon Feb 26, 2007 10:04 am

3 Replies

5839 Views

Last post by andreas.singraber
Thu Sep 30, 2021 9:17 am
Want to reproduce exact same broken SCF calculation

Last post by ferenc_karsai « Mon Sep 20, 2021 7:37 am
Replies: 1
by ErnekMB » Thu Sep 16, 2021 11:41 pm

1 Replies

3488 Views

Last post by ferenc_karsai
Mon Sep 20, 2021 7:37 am
Regarding the computing of optical gap with BSE

Last post by ferenc_karsai « Mon Sep 20, 2021 6:27 am
Replies: 5
by appalakondaiah_samudrala » Tue Aug 24, 2021 1:53 am

5 Replies

6826 Views

Last post by ferenc_karsai
Mon Sep 20, 2021 6:27 am
Tkatchenko Scheffler vdW correction in VASP 5.3.3

Last post by yow5110 « Sun Sep 19, 2021 1:41 am
Replies: 8
by ido » Mon Dec 31, 2012 11:23 am

8 Replies

11275 Views

Last post by yow5110
Sun Sep 19, 2021 1:41 am
VASP 5.4.4 Performing Volume + Geometry Optimisations

Last post by charlie_adams « Thu Sep 16, 2021 7:48 am
Replies: 2
by charlie_adams » Wed Sep 15, 2021 10:12 am

2 Replies

3991 Views

Last post by charlie_adams
Thu Sep 16, 2021 7:48 am
Separating Spin-up and Spin-down bands

Last post by KieranSong « Wed Sep 15, 2021 5:10 am
Replies: 2
by KieranSong » Sun Sep 12, 2021 8:48 am

2 Replies

4870 Views

Last post by KieranSong
Wed Sep 15, 2021 5:10 am
IBRION=7 and 8 are only supported as VASP.5.1?

Last post by jingyun_ye4 « Fri Sep 10, 2021 4:22 pm
Replies: 2
by jingyun_ye4 » Fri Aug 27, 2021 1:50 am

2 Replies

3790 Views

Last post by jingyun_ye4
Fri Sep 10, 2021 4:22 pm
[VASP 6.2 intel 2020.0] FeAl_333_RPAFORCE fails with 12 tasks with Fatal error in PMPI_Waitall:

Last post by andreas.singraber « Wed Sep 08, 2021 7:35 am
Replies: 2
by thibautvery » Thu Mar 04, 2021 9:41 am

2 Replies

5417 Views

Last post by andreas.singraber
Wed Sep 08, 2021 7:35 am
Is the potential for 1/6 and 11/6 pseudo-Hydrogen available?

Last post by kresse_georg « Wed Sep 08, 2021 5:25 am
Replies: 3
by junyi_zhu1 » Tue Aug 31, 2021 9:20 am

3 Replies

4485 Views

Last post by kresse_georg
Wed Sep 08, 2021 5:25 am
modelBSE

Last post by ferenc_karsai « Mon Sep 06, 2021 9:20 am
Replies: 3
by laurent_pedesseau1 » Tue Aug 31, 2021 2:49 pm

3 Replies

4350 Views

Last post by ferenc_karsai
Mon Sep 06, 2021 9:20 am

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