Using VASP

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vdW-DF functional and cell optimisation

Last post by kelum « Mon Oct 22, 2012 4:23 pm
Replies: 1
by zhaohui » Mon Oct 22, 2012 12:13 pm

1 Replies

2498 Views

Last post by kelum
Mon Oct 22, 2012 4:23 pm
same calculations, different results

Last post by nany « Wed Oct 17, 2012 2:02 pm
Replies: 9
by nany » Tue Aug 14, 2012 5:38 pm

9 Replies

7786 Views

Last post by nany
Wed Oct 17, 2012 2:02 pm
Sb on Surface....

Last post by danith « Wed Oct 17, 2012 11:55 am
Replies: 2
by danith » Tue Oct 16, 2012 9:16 am

2 Replies

3022 Views

Last post by danith
Wed Oct 17, 2012 11:55 am
Convergence issues with Ibrion=1 and vasp5.2.12 for multiple systems

Last post by akulkarni34 « Sun Oct 14, 2012 4:01 am
Replies: 4
by akulkarni34 » Wed Oct 10, 2012 4:15 am

4 Replies

4569 Views

Last post by akulkarni34
Sun Oct 14, 2012 4:01 am
can

Last post by felixvasp « Sat Oct 13, 2012 12:05 am

by felixvasp » Sat Oct 13, 2012 12:05 am

0 Replies

1838 Views

Last post by felixvasp
Sat Oct 13, 2012 12:05 am
arbitrary specification of site for local pDOS.

Last post by sondon « Fri Oct 12, 2012 7:08 am
Replies: 3
by rwixom » Mon Sep 11, 2006 7:51 pm

3 Replies

7468 Views

Last post by sondon
Fri Oct 12, 2012 7:08 am
How can I solve band alignment problem ?

Last post by chorawut « Thu Oct 11, 2012 6:50 pm
Replies: 3
by chorawut » Wed Oct 03, 2012 11:38 am

3 Replies

5370 Views

Last post by chorawut
Thu Oct 11, 2012 6:50 pm
DFT+U

Last post by apple « Thu Oct 11, 2012 4:59 pm
Replies: 3
by apple » Fri Oct 05, 2012 12:17 am

3 Replies

4204 Views

Last post by apple
Thu Oct 11, 2012 4:59 pm
Fractional charge

Last post by tlchan « Thu Oct 11, 2012 3:56 am
Replies: 1
by chandrima » Tue Oct 09, 2012 5:33 am

1 Replies

2893 Views

Last post by tlchan
Thu Oct 11, 2012 3:56 am
Interface between wannier90 and vasp

Last post by hipertrofia « Wed Oct 10, 2012 9:44 pm
Replies: 1
by ruthenium » Mon Sep 05, 2011 9:44 am

1 Replies

3146 Views

Last post by hipertrofia
Wed Oct 10, 2012 9:44 pm
How to monitor whether convergence is near

Last post by akulkarni34 « Wed Oct 10, 2012 4:27 am
Replies: 1
by computational » Mon Oct 01, 2012 4:23 pm

1 Replies

2522 Views

Last post by akulkarni34
Wed Oct 10, 2012 4:27 am
OMC scheme for LDA+U

Last post by boris « Tue Oct 09, 2012 1:18 pm
Replies: 1
by vasp5 » Fri Oct 05, 2012 5:30 pm

1 Replies

2658 Views

Last post by boris
Tue Oct 09, 2012 1:18 pm
Can we Change the Atom Mass (POMASS)

Last post by b_lack « Tue Oct 09, 2012 6:44 am
Replies: 4
by b_lack » Tue Sep 25, 2012 10:24 am

4 Replies

5383 Views

Last post by b_lack
Tue Oct 09, 2012 6:44 am
calculation of XANES spectra using VASP

Last post by chorawut « Mon Oct 08, 2012 9:31 pm
Replies: 1
by sphong » Tue Jan 10, 2012 6:21 pm

1 Replies

3342 Views

Last post by chorawut
Mon Oct 08, 2012 9:31 pm
Problems with vacanies and NEB when calculating low symmetry crystals

Last post by postmons « Tue Oct 02, 2012 11:33 pm
Replies: 2
by postmons » Tue Oct 02, 2012 11:16 am

2 Replies

3515 Views

Last post by postmons
Tue Oct 02, 2012 11:33 pm
How to test whether k-points is enough

Last post by deepika « Tue Oct 02, 2012 12:15 pm
Replies: 6
by fzcsydl » Fri Aug 06, 2010 4:38 pm

6 Replies

10335 Views

Last post by deepika
Tue Oct 02, 2012 12:15 pm
calculate H2 molecule with ISPIN=2

Last post by admin « Mon Oct 01, 2012 11:25 am
Replies: 4
by whzhang » Sat Oct 29, 2005 5:06 pm

4 Replies

9010 Views

Last post by admin
Mon Oct 01, 2012 11:25 am
Band-decomposed charge density

Last post by dholec « Thu Sep 27, 2012 8:05 am
Replies: 1
by dholec » Wed Sep 26, 2012 4:35 pm

1 Replies

2441 Views

Last post by dholec
Thu Sep 27, 2012 8:05 am
magnetization density for non-collinear calculation

Last post by elaine2012 « Thu Sep 27, 2012 2:30 am
Replies: 2
by Borninger » Tue Oct 14, 2008 8:57 am

2 Replies

4539 Views

Last post by elaine2012
Thu Sep 27, 2012 2:30 am
Ionic Radius computation

Last post by tlchan « Wed Sep 26, 2012 4:01 am
Replies: 2
by Eduard » Mon Sep 17, 2012 5:24 pm

2 Replies

3750 Views

Last post by tlchan
Wed Sep 26, 2012 4:01 am

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