Using VASP

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Large SLab from small slab

Last post by panda « Tue Aug 04, 2009 4:10 am
Replies: 1
by rajeshc » Wed Jul 29, 2009 6:28 am

1 Replies

1884 Views

Last post by panda
Tue Aug 04, 2009 4:10 am
How to calculate the excitonic optical properties in vasp?

Last post by irene « Thu Jul 30, 2009 4:52 pm
Replies: 8
by xfh00 » Mon Jul 20, 2009 11:50 pm

8 Replies

4288 Views

Last post by irene
Thu Jul 30, 2009 4:52 pm
How to calculate phonon spectra with VASP

Last post by panda « Thu Jul 30, 2009 4:46 pm
Replies: 3
by linglin » Tue Jul 21, 2009 2:31 am

3 Replies

2661 Views

Last post by panda
Thu Jul 30, 2009 4:46 pm
band structure calculation, error KPOINTS

Last post by panda « Thu Jul 30, 2009 4:36 pm
Replies: 1
by ben1978 » Tue Jul 28, 2009 1:08 pm

1 Replies

3331 Views

Last post by panda
Thu Jul 30, 2009 4:36 pm
Molecular Dynamtic calculation problem

Last post by pkroll « Wed Jul 29, 2009 2:33 pm
Replies: 1
by tsanghsiu » Mon Jul 27, 2009 10:13 pm

1 Replies

1723 Views

Last post by pkroll
Wed Jul 29, 2009 2:33 pm
how are the DOS energies referenced?

Last post by Modey3 « Tue Jul 28, 2009 2:58 pm
Replies: 2
by mhyman » Mon Dec 11, 2006 10:08 pm

2 Replies

3312 Views

Last post by Modey3
Tue Jul 28, 2009 2:58 pm
How to calculate energy associated with each individual atom and bond in a solid?

Last post by panda « Fri Jul 24, 2009 5:45 pm
Replies: 2
by prithwish » Tue Jul 14, 2009 3:34 am

2 Replies

1983 Views

Last post by panda
Fri Jul 24, 2009 5:45 pm
How to calculate Fermi Energy ?

Last post by Modey3 « Wed Jul 22, 2009 7:08 pm
Replies: 2
by phoudha » Thu Jan 11, 2007 9:07 pm

2 Replies

4292 Views

Last post by Modey3
Wed Jul 22, 2009 7:08 pm
PAW Potentials

Last post by ZachTexas « Wed Jul 22, 2009 3:21 pm
Replies: 1
by TAT » Tue Jul 21, 2009 10:27 pm

1 Replies

1779 Views

Last post by ZachTexas
Wed Jul 22, 2009 3:21 pm
why are the Ewald energy negative and decreaseing as pressure increases?

Last post by Modey3 « Mon Jul 20, 2009 4:55 pm
Replies: 4
by pigguo » Sat Mar 08, 2008 5:48 pm

4 Replies

4047 Views

Last post by Modey3
Mon Jul 20, 2009 4:55 pm
Gd-LDA psedopotential

Last post by linglin « Sat Jul 18, 2009 2:56 am
Replies: 2
by linglin » Fri Jul 17, 2009 9:42 am

2 Replies

1585 Views

Last post by linglin
Sat Jul 18, 2009 2:56 am
IALGO for MD calculation

Last post by admin « Fri Jul 17, 2009 1:14 pm
Replies: 1
by okuno » Thu Jul 09, 2009 6:02 am

1 Replies

1960 Views

Last post by admin
Fri Jul 17, 2009 1:14 pm
Ionization energy

Last post by panda « Fri Jul 17, 2009 3:27 am
Replies: 1
by giacomo giorgi » Sat Jul 11, 2009 6:01 am

1 Replies

2598 Views

Last post by panda
Fri Jul 17, 2009 3:27 am
Question on the Total Energy and the Electronic DOS

Last post by Modey3 « Thu Jul 16, 2009 5:56 pm
Replies: 3
by Modey3 » Sun Jul 12, 2009 9:15 pm

3 Replies

2304 Views

Last post by Modey3
Thu Jul 16, 2009 5:56 pm
have problem optimizing nanotubes(convergence....)

Last post by forsdan « Thu Jul 16, 2009 2:35 pm
Replies: 1
by srikanth.pedireddy » Thu Jul 16, 2009 10:36 am

1 Replies

1406 Views

Last post by forsdan
Thu Jul 16, 2009 2:35 pm
convergence problem

Last post by zhu « Thu Jul 16, 2009 10:10 am
Replies: 2
by zhu » Tue Jul 14, 2009 12:37 am

2 Replies

1897 Views

Last post by zhu
Thu Jul 16, 2009 10:10 am
How to fix a space group for a given supercell ?

Last post by centauris « Sat Jul 11, 2009 6:06 pm
Replies: 3
by ypipon » Fri Jun 12, 2009 10:49 am

3 Replies

3287 Views

Last post by centauris
Sat Jul 11, 2009 6:06 pm
SOC

Last post by forsdan « Fri Jul 10, 2009 7:30 pm
Replies: 2
by linglin » Fri Jul 10, 2009 11:01 am

2 Replies

1871 Views

Last post by forsdan
Fri Jul 10, 2009 7:30 pm
constraining in magnetic moments

Last post by eltonjose « Fri Jul 10, 2009 10:13 am
Replies: 4
by eltonjose » Thu Jul 09, 2009 11:44 am

4 Replies

4065 Views

Last post by eltonjose
Fri Jul 10, 2009 10:13 am
about dielectric function

Last post by linglin « Wed Jul 08, 2009 2:18 am
Replies: 7
by linglin » Thu Jun 18, 2009 10:08 am

7 Replies

3130 Views

Last post by linglin
Wed Jul 08, 2009 2:18 am

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