Using VASP

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b3lyp error

Last post by giacomo giorgi « Mon Sep 30, 2013 4:18 am
Replies: 2
by giacomo giorgi » Fri Sep 27, 2013 6:09 am

2 Replies

3365 Views

Last post by giacomo giorgi
Mon Sep 30, 2013 4:18 am
van der Waals correction, problem with GGA=RE INCAR file option

Last post by kelum « Thu Sep 26, 2013 9:22 pm
Replies: 7
by lukasz.rzeznik » Mon Sep 16, 2013 9:03 am

7 Replies

8166 Views

Last post by kelum
Thu Sep 26, 2013 9:22 pm
DOS run fails

Last post by hs-hnu « Thu Sep 26, 2013 11:16 am
Replies: 1
by abmo » Thu Sep 12, 2013 4:17 pm

1 Replies

2936 Views

Last post by hs-hnu
Thu Sep 26, 2013 11:16 am
POSCAR

Last post by hs-hnu « Thu Sep 26, 2013 11:14 am
Replies: 4
by jyoti » Fri Aug 23, 2013 12:52 pm

4 Replies

3651 Views

Last post by hs-hnu
Thu Sep 26, 2013 11:14 am
how does VASP calculate the charge density

Last post by hs-hnu « Thu Sep 26, 2013 11:08 am
Replies: 1
by alpha » Tue Sep 17, 2013 12:55 am

1 Replies

2714 Views

Last post by hs-hnu
Thu Sep 26, 2013 11:08 am
May I regard this as converged? (ZBRENT: fatal error in bracketing)

Last post by murphy « Thu Sep 26, 2013 10:58 am
Replies: 2
by murphy » Sun Jul 28, 2013 5:12 pm

2 Replies

6586 Views

Last post by murphy
Thu Sep 26, 2013 10:58 am
planar-averaged potential in the vacuum region is not a horizontal line

Last post by alex « Tue Sep 24, 2013 11:31 am

by alex » Tue Sep 24, 2013 11:31 am

0 Replies

2302 Views

Last post by alex
Tue Sep 24, 2013 11:31 am
Photoexcited Effects in VASP

Last post by limaojlu « Tue Sep 24, 2013 10:08 am
Replies: 1
by paulfons » Thu Jul 25, 2013 9:31 am

1 Replies

3214 Views

Last post by limaojlu
Tue Sep 24, 2013 10:08 am
How do I calculate ELF (electron localization function)

Last post by lgxyz « Mon Sep 23, 2013 1:59 am
Replies: 2
by Park Sohee » Tue Aug 03, 2010 6:38 am

2 Replies

8133 Views

Last post by lgxyz
Mon Sep 23, 2013 1:59 am
standard representation in Band structure

Last post by admin « Thu Sep 19, 2013 12:04 pm
Replies: 1
by ntuxi » Thu Sep 19, 2013 6:21 am

1 Replies

2536 Views

Last post by admin
Thu Sep 19, 2013 12:04 pm
Large Total Energy Drift in NVT MD Simulation

Last post by anoop « Thu Sep 19, 2013 11:38 am
Replies: 3
by anoop » Sun Sep 15, 2013 1:47 pm

3 Replies

4346 Views

Last post by anoop
Thu Sep 19, 2013 11:38 am
Constrained Optimization

Last post by admin « Thu Sep 19, 2013 10:49 am
Replies: 1
by aarondesk » Wed Sep 18, 2013 6:03 pm

1 Replies

3766 Views

Last post by admin
Thu Sep 19, 2013 10:49 am
The difference between PBE potential after VASP5

Last post by kelum « Wed Sep 18, 2013 10:19 am
Replies: 1
by ian800726 » Wed Sep 18, 2013 7:46 am

1 Replies

3917 Views

Last post by kelum
Wed Sep 18, 2013 10:19 am
XDATCAR changes into unphysical values

Last post by hosfa « Mon Sep 16, 2013 2:24 pm
Replies: 2
by hosfa » Mon Sep 16, 2013 11:22 am

2 Replies

2885 Views

Last post by hosfa
Mon Sep 16, 2013 2:24 pm
HSE06 magnetic calculation

Last post by baron25 « Mon Sep 16, 2013 6:42 am
Replies: 4
by tilak » Wed Jul 31, 2013 6:12 pm

4 Replies

4356 Views

Last post by baron25
Mon Sep 16, 2013 6:42 am
Single molecule total energy variation

Last post by Eduard « Thu Sep 12, 2013 2:54 pm
Replies: 2
by Eduard » Tue Sep 03, 2013 4:54 pm

2 Replies

3406 Views

Last post by Eduard
Thu Sep 12, 2013 2:54 pm
transition state vibrational frequencies

Last post by askhetan « Wed Sep 11, 2013 6:10 pm
Replies: 4
by mff7d » Mon Jun 25, 2007 6:27 pm

4 Replies

10761 Views

Last post by askhetan
Wed Sep 11, 2013 6:10 pm
Checking the spin multiplicity of the calculated system

Last post by alex « Wed Sep 11, 2013 8:52 am
Replies: 1
by mpoemis » Wed Sep 11, 2013 1:58 am

1 Replies

3177 Views

Last post by alex
Wed Sep 11, 2013 8:52 am
Precision of EIGENVAL output

Last post by darshw « Wed Sep 11, 2013 8:31 am
Replies: 2
by darshw » Tue Sep 10, 2013 2:09 am

2 Replies

2965 Views

Last post by darshw
Wed Sep 11, 2013 8:31 am
spin orbit NSCF calculation

Last post by giacomo giorgi « Fri Sep 06, 2013 12:32 pm
Replies: 2
by giacomo giorgi » Tue Aug 27, 2013 2:07 pm

2 Replies

4160 Views

Last post by giacomo giorgi
Fri Sep 06, 2013 12:32 pm

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