Using VASP

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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

7030 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

6000 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

3596 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

7069 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

11538 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

4119 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

5041 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

3883 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

5559 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

4614 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

4487 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

3836 Views

Last post by alex
Mon Sep 06, 2021 8:23 am
Can the GW run be restart from where it stops?

Last post by SKM « Sat Sep 04, 2021 11:43 am
Replies: 4
by SKM » Sun Aug 15, 2021 8:48 am

4 Replies

5907 Views

Last post by SKM
Sat Sep 04, 2021 11:43 am
VASP AIMD Calculations

Last post by zongtan_fang1 « Fri Sep 03, 2021 8:07 pm
Replies: 2
by zongtan_fang1 » Thu Sep 02, 2021 9:14 pm

2 Replies

4773 Views

Last post by zongtan_fang1
Fri Sep 03, 2021 8:07 pm
Is it possible to continue an unfinished static calculation?

Last post by ferenc_karsai « Sat Aug 28, 2021 4:33 pm
Replies: 1
by rmz4ed » Thu Aug 26, 2021 3:50 pm

1 Replies

3352 Views

Last post by ferenc_karsai
Sat Aug 28, 2021 4:33 pm
Is it possible to use the ωB97X-D functional in VASP?

Last post by ferenc_karsai « Sat Aug 28, 2021 3:59 pm
Replies: 1
by elise.p.kenny » Thu Aug 26, 2021 1:32 am

1 Replies

3336 Views

Last post by ferenc_karsai
Sat Aug 28, 2021 3:59 pm
parameters in VASP OUTCAR are different from INCAR

Last post by ferenc_karsai « Tue Aug 24, 2021 12:16 pm
Replies: 1
by jingyun_ye4 » Mon Aug 23, 2021 7:07 pm

1 Replies

3290 Views

Last post by ferenc_karsai
Tue Aug 24, 2021 12:16 pm
Is it possible to use SCAN+D3 in VASP?

Last post by ferenc_karsai « Tue Aug 24, 2021 12:14 pm
Replies: 1
by john_low1 » Mon Aug 23, 2021 5:52 pm

1 Replies

3588 Views

Last post by ferenc_karsai
Tue Aug 24, 2021 12:14 pm
Hamiltonian Solver in VASP

Last post by marie-therese.huebsch « Tue Aug 24, 2021 12:47 am
Replies: 3
by KieranSong » Mon Aug 23, 2021 3:55 am

3 Replies

4681 Views

Last post by marie-therese.huebsch
Tue Aug 24, 2021 12:47 am
memory for low scaling ACFDT

Last post by merzuk.kaltak « Mon Aug 23, 2021 9:18 am
Replies: 3
by kdoblhoff » Fri Aug 06, 2021 3:44 pm

3 Replies

4445 Views

Last post by merzuk.kaltak
Mon Aug 23, 2021 9:18 am

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