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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Mon Sep 24, 2018 1:44 pm
What is dE - revisited

Last post by KWH « Mon Sep 27, 2021 8:25 pm

by KWH » Mon Sep 27, 2021 8:25 pm

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Last post by KWH
Mon Sep 27, 2021 8:25 pm
Issue with electronic convergence of Yb3+ cation (4f valence electrons)

Last post by mateusz_domanski « Mon Sep 27, 2021 3:41 pm
Replies: 3
by mateusz_domanski » Tue Sep 21, 2021 4:30 pm

3 Replies

126 Views

Last post by mateusz_domanski
Mon Sep 27, 2021 3:41 pm
Band Structure Calculation with HSE06 Functional

Last post by KieranSong « Mon Sep 27, 2021 8:41 am
Replies: 3
by KieranSong » Tue Sep 21, 2021 8:12 am

3 Replies

84 Views

Last post by KieranSong
Mon Sep 27, 2021 8:41 am
Slow calculations of THFA adsorption on Pt(111)

Last post by spbatchu « Thu Sep 23, 2021 6:28 pm

by spbatchu » Thu Sep 23, 2021 6:28 pm

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Last post by spbatchu
Thu Sep 23, 2021 6:28 pm
Questions about Collinear and Non-collinear runs

Last post by hong_tang1 « Tue Sep 21, 2021 3:30 pm
Replies: 1
by hong_tang1 » Tue Sep 21, 2021 3:24 pm

1 Replies

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Last post by hong_tang1
Tue Sep 21, 2021 3:30 pm
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

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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

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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

4069 Views

Last post by yow5110
Sun Sep 19, 2021 1:41 am
Temperature keeping increasing in long MD run (100 ps +)

Last post by SKM « Fri Sep 17, 2021 11:39 pm
Replies: 3
by abalone » Fri Apr 08, 2011 9:36 pm

3 Replies

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Last post by SKM
Fri Sep 17, 2021 11:39 pm
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

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Last post by charlie_adams
Thu Sep 16, 2021 7:48 am
BSE and GW optical and structure post processing

Last post by SKM « Thu Sep 16, 2021 7:48 am
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by SKM » Sat Sep 04, 2021 12:29 pm

5 Replies

107 Views

Last post by SKM
Thu Sep 16, 2021 7:48 am
Effect of LAMBDA on the total energy

Last post by elise.p.kenny « Wed Sep 15, 2021 11:58 pm

by elise.p.kenny » Wed Sep 15, 2021 11:58 pm

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Last post by elise.p.kenny
Wed Sep 15, 2021 11:58 pm
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

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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

132 Views

Last post by jingyun_ye4
Fri Sep 10, 2021 4:22 pm
Metadynamics Simulation: How to define collective variables

Last post by gnayak « Wed Sep 08, 2021 9:03 pm
Replies: 5
by psriv » Mon Feb 22, 2016 2:07 pm

5 Replies

3186 Views

Last post by gnayak
Wed Sep 08, 2021 9:03 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

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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

129 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

159 Views

Last post by ferenc_karsai
Mon Sep 06, 2021 9:20 am
Continuing Jobs which haven't completed an ionic step?

Last post by alex « Mon Sep 06, 2021 8:23 am
Replies: 2
by phyc.vasp » Fri Sep 03, 2021 11:56 pm

2 Replies

84 Views

Last post by alex
Mon Sep 06, 2021 8:23 am

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