Using VASP

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band-structure calculation using GWA

Last post by giacomo giorgi « Wed Feb 10, 2010 2:50 am
Replies: 3
by motonaka » Thu May 28, 2009 6:20 am

3 Replies

6582 Views

Last post by giacomo giorgi
Wed Feb 10, 2010 2:50 am
CO on Cu using DFT+U

Last post by kpkuhl « Mon Feb 08, 2010 10:41 pm
Replies: 4
by kpkuhl » Wed Feb 03, 2010 8:04 pm

4 Replies

5674 Views

Last post by kpkuhl
Mon Feb 08, 2010 10:41 pm
Phonon modes calculation at Gamma point

Last post by ynwu « Mon Feb 08, 2010 10:35 pm
Replies: 3
by ynwu » Fri Jan 29, 2010 2:59 pm

3 Replies

4457 Views

Last post by ynwu
Mon Feb 08, 2010 10:35 pm
zero point energy

Last post by forsdan « Mon Feb 08, 2010 7:30 pm
Replies: 4
by minyork » Wed Oct 24, 2007 4:31 pm

4 Replies

6419 Views

Last post by forsdan
Mon Feb 08, 2010 7:30 pm
distance between images in NEB?

Last post by forsdan « Mon Feb 08, 2010 7:01 pm
Replies: 1
by d-farrell2 » Mon Feb 08, 2010 4:03 pm

1 Replies

3467 Views

Last post by forsdan
Mon Feb 08, 2010 7:01 pm
Is POTCAR(PAW) included the relativistic effects?

Last post by panda « Fri Feb 05, 2010 7:14 pm
Replies: 8
by pga » Tue Feb 28, 2006 4:54 pm

8 Replies

15156 Views

Last post by panda
Fri Feb 05, 2010 7:14 pm
calculate the basic parameter of Si molecule

Last post by panda « Fri Feb 05, 2010 7:10 pm
Replies: 2
by sanjaysahare20 » Wed Feb 03, 2010 11:11 am

2 Replies

3145 Views

Last post by panda
Fri Feb 05, 2010 7:10 pm
How to compute the elastic moduli?

Last post by admin « Fri Feb 05, 2010 3:28 pm
Replies: 1
by VASP001 » Mon Jan 11, 2010 1:38 pm

1 Replies

3033 Views

Last post by admin
Fri Feb 05, 2010 3:28 pm
spin contamination in unrestricted HF

Last post by admin « Fri Feb 05, 2010 3:25 pm
Replies: 1
by nsai » Tue Jan 12, 2010 11:57 pm

1 Replies

4133 Views

Last post by admin
Fri Feb 05, 2010 3:25 pm
slab convergence

Last post by admin « Fri Feb 05, 2010 3:12 pm
Replies: 2
by giacomo giorgi » Thu Jan 14, 2010 3:57 am

2 Replies

5030 Views

Last post by admin
Fri Feb 05, 2010 3:12 pm
hard pseudopotential for cabon ( C_h )

Last post by admin « Fri Feb 05, 2010 2:30 pm
Replies: 1
by solccp » Wed Feb 03, 2010 6:13 am

1 Replies

2566 Views

Last post by admin
Fri Feb 05, 2010 2:30 pm
anatase and rutile

Last post by zoowe « Thu Feb 04, 2010 2:54 pm
Replies: 9
by giacomo giorgi » Wed Feb 03, 2010 7:23 am

9 Replies

8647 Views

Last post by zoowe
Thu Feb 04, 2010 2:54 pm
OUTCAR File

Last post by admin « Thu Feb 04, 2010 2:01 pm
Replies: 1
by sanjaysahare20 » Thu Feb 04, 2010 1:41 pm

1 Replies

3427 Views

Last post by admin
Thu Feb 04, 2010 2:01 pm
Is this two POSCAR file describing the same structrue?

Last post by aron « Wed Feb 03, 2010 8:50 pm
Replies: 3
by dsagfds » Mon Feb 01, 2010 4:50 am

3 Replies

5584 Views

Last post by aron
Wed Feb 03, 2010 8:50 pm
ScaLAPACK .VS. LAPACK

Last post by panda « Fri Jan 29, 2010 5:48 pm
Replies: 6
by zoowe » Wed Jan 27, 2010 3:44 pm

6 Replies

10294 Views

Last post by panda
Fri Jan 29, 2010 5:48 pm
elastic constants of hcp structure

Last post by skaram « Fri Jan 22, 2010 2:03 pm
Replies: 3
by skaram » Mon Dec 21, 2009 4:09 pm

3 Replies

8453 Views

Last post by skaram
Fri Jan 22, 2010 2:03 pm
POSCAR

Last post by forsdan « Wed Jan 20, 2010 7:20 pm
Replies: 3
by vasp_user » Wed Jan 20, 2010 12:00 am

3 Replies

4823 Views

Last post by forsdan
Wed Jan 20, 2010 7:20 pm
How to aminate the normal mode?

Last post by Jiaye Li « Sat Jan 16, 2010 6:10 am
Replies: 1
by Jiaye Li » Tue Jan 12, 2010 7:42 am

1 Replies

3191 Views

Last post by Jiaye Li
Sat Jan 16, 2010 6:10 am
How to calculate "heat of formation" using Vasp?

Last post by forsdan « Wed Jan 13, 2010 5:43 pm
Replies: 12
by ferdows » Mon Dec 14, 2009 2:37 am

12 Replies

17053 Views

Last post by forsdan
Wed Jan 13, 2010 5:43 pm
Reading in coordinates

Last post by alex « Tue Jan 12, 2010 7:41 am
Replies: 1
by lyon0100 » Mon Jan 11, 2010 9:36 pm

1 Replies

2797 Views

Last post by alex
Tue Jan 12, 2010 7:41 am

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