Using VASP

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Determining the Single Particle Energy States for Poiont Defects

Last post by aron « Sun Feb 14, 2010 4:34 pm
Replies: 1
by tommy91779 » Wed Feb 10, 2010 8:42 pm

1 Replies

1500 Views

Last post by aron
Sun Feb 14, 2010 4:34 pm
question on berry phase calculation

Last post by Shahla Chowdhury « Thu Feb 11, 2010 10:35 pm
Replies: 1
by yingma » Mon May 11, 2009 2:21 am

1 Replies

1602 Views

Last post by Shahla Chowdhury
Thu Feb 11, 2010 10:35 pm
U in POTPAR

Last post by boris « Thu Feb 11, 2010 8:10 am
Replies: 1
by rudra-b » Wed Feb 10, 2010 4:27 pm

1 Replies

1199 Views

Last post by boris
Thu Feb 11, 2010 8:10 am
Is there a way to 'lock' molecules as a group during relaxation/dynamics?

Last post by peterklaver « Wed Feb 10, 2010 8:18 pm
Replies: 3
by peterklaver » Fri Jan 29, 2010 11:24 am

3 Replies

1825 Views

Last post by peterklaver
Wed Feb 10, 2010 8:18 pm
HSE and Ultrasoft

Last post by miaoms « Wed Feb 10, 2010 5:43 pm
Replies: 2
by miaoms » Wed Feb 10, 2010 12:18 am

2 Replies

1720 Views

Last post by miaoms
Wed Feb 10, 2010 5:43 pm
Units of LDAUU

Last post by boris « Wed Feb 10, 2010 9:26 am
Replies: 3
by kpkuhl » Mon Feb 08, 2010 10:43 pm

3 Replies

2016 Views

Last post by boris
Wed Feb 10, 2010 9:26 am
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

4355 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

3197 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

2294 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

4021 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

1891 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

10148 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

1393 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

1653 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

2548 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

3131 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

1232 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

4045 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

1988 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

3539 Views

Last post by aron
Wed Feb 03, 2010 8:50 pm

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