Using VASP

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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

4812 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

3046 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

3126 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

9410 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

8027 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

2176 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

4125 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

3325 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

3529 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

2452 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

2730 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

2214 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

2068 Views

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

Last post by cenwanglai « Sun Sep 16, 2012 2:39 am
Replies: 1
by poivre » Wed Sep 12, 2012 3:52 pm

1 Replies

2588 Views

Last post by cenwanglai
Sun Sep 16, 2012 2:39 am
spin density visualization

Last post by jlrch « Fri Sep 14, 2012 2:59 am
Replies: 1
by d7cf88 » Thu Aug 23, 2012 6:05 pm

1 Replies

3344 Views

Last post by jlrch
Fri Sep 14, 2012 2:59 am
calculating NiO slab energy

Last post by satish2414 « Thu Sep 13, 2012 5:48 pm
Replies: 2
by siva » Tue Oct 18, 2005 5:06 am

2 Replies

4013 Views

Last post by satish2414
Thu Sep 13, 2012 5:48 pm
Van der waal interaction calculation

Last post by kelum « Wed Sep 12, 2012 4:29 pm
Replies: 3
by naresh124 » Tue Sep 11, 2012 9:50 am

3 Replies

5521 Views

Last post by kelum
Wed Sep 12, 2012 4:29 pm
Geometric optimization and Temperature

Last post by saran6187 « Tue Sep 11, 2012 8:48 pm
Replies: 2
by saran6187 » Mon Sep 10, 2012 4:46 pm

2 Replies

3063 Views

Last post by saran6187
Tue Sep 11, 2012 8:48 pm
Question on the surpercell size

Last post by vistawanted « Tue Sep 11, 2012 8:27 am
Replies: 2
by xskong » Wed Sep 05, 2012 10:48 am

2 Replies

2570 Views

Last post by vistawanted
Tue Sep 11, 2012 8:27 am
vdW-DF functional

Last post by silviautpl « Wed Sep 05, 2012 11:37 am
Replies: 2
by silviautpl » Sun Sep 02, 2012 5:57 pm

2 Replies

3301 Views

Last post by silviautpl
Wed Sep 05, 2012 11:37 am

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