Using VASP

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physical meaning of ISMEAR and SIGMA

Last post by forsdan « Sun Aug 16, 2009 9:39 am
Replies: 1
by luke419 » Sun Aug 16, 2009 3:37 am

1 Replies

3573 Views

Last post by forsdan
Sun Aug 16, 2009 9:39 am
Force accuracy

Last post by pkroll « Fri Aug 14, 2009 7:12 pm
Replies: 3
by dcurulla » Mon Jul 13, 2009 9:24 am

3 Replies

4060 Views

Last post by pkroll
Fri Aug 14, 2009 7:12 pm
problem in the frequence calculation of free molecule

Last post by physicalattraction « Fri Aug 14, 2009 9:28 am
Replies: 5
by rghomari » Thu Jul 30, 2009 9:19 pm

5 Replies

2720 Views

Last post by physicalattraction
Fri Aug 14, 2009 9:28 am
MAGMOM and GGA+U for Fe adsorption on SiO2 surface Si vancancy?

Last post by boris « Thu Aug 13, 2009 7:28 pm
Replies: 1
by fegg7502 » Thu Aug 13, 2009 3:47 pm

1 Replies

1908 Views

Last post by boris
Thu Aug 13, 2009 7:28 pm
problems on single Cu and H atom calculation

Last post by fegg7502 « Thu Aug 13, 2009 2:58 pm
Replies: 4
by fegg7502 » Mon Aug 03, 2009 12:44 pm

4 Replies

3033 Views

Last post by fegg7502
Thu Aug 13, 2009 2:58 pm
DOS analysis for metalorganic material including metal

Last post by alex « Tue Aug 11, 2009 2:25 pm
Replies: 3
by luke419 » Sat Aug 01, 2009 2:33 am

3 Replies

2368 Views

Last post by alex
Tue Aug 11, 2009 2:25 pm
Vasp utilities

Last post by panda « Tue Aug 04, 2009 4:02 pm
Replies: 3
by rajeshc » Thu Jul 30, 2009 4:46 am

3 Replies

1854 Views

Last post by panda
Tue Aug 04, 2009 4:02 pm
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

1674 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

3808 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

2351 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

3121 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

1528 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

2996 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

1682 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

3959 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

1595 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

3689 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

1343 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

1773 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

2388 Views

Last post by panda
Fri Jul 17, 2009 3:27 am

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