Using VASP

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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

7918 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

5759 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

4513 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

3125 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

3374 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

2889 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

2886 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

5898 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

3572 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

3798 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

10968 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

9776 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

2635 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

4783 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

4096 Views

Last post by tlchan
Wed Sep 26, 2012 4:01 am
setting lda + U parameter

Last post by jedidi « Tue Sep 25, 2012 5:35 pm
Replies: 2
by satish2414 » Fri Sep 14, 2012 9:57 am

2 Replies

4290 Views

Last post by jedidi
Tue Sep 25, 2012 5:35 pm
potential energy as a collective variable in metadynamics

Last post by admin « Tue Sep 25, 2012 3:43 pm
Replies: 1
by liding » Thu Sep 20, 2012 11:55 am

1 Replies

3027 Views

Last post by admin
Tue Sep 25, 2012 3:43 pm
La2CuO4 DOS for LDA & LDA+U

Last post by b_lack « Tue Sep 25, 2012 9:59 am
Replies: 2
by b_lack » Mon Sep 24, 2012 8:17 am

2 Replies

3439 Views

Last post by b_lack
Tue Sep 25, 2012 9:59 am
how to perform constant pressure MD?

Last post by pblanko « Tue Sep 25, 2012 12:43 am
Replies: 1
by nanology » Mon Sep 24, 2012 11:27 pm

1 Replies

2713 Views

Last post by pblanko
Tue Sep 25, 2012 12:43 am
Exchange of atoms...

Last post by Danny « Sun Sep 23, 2012 9:33 pm
Replies: 1
by danith » Wed Sep 12, 2012 4:51 pm

1 Replies

2518 Views

Last post by Danny
Sun Sep 23, 2012 9:33 pm

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