Using VASP

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Atomization energy of small molecules

Last post by jber « Thu Jul 21, 2011 7:15 pm
Replies: 2
by Joan Adler » Wed Jul 20, 2011 2:28 pm

2 Replies

3646 Views

Last post by jber
Thu Jul 21, 2011 7:15 pm
Problem with Spin polarized DOS calculation

Last post by bikash « Thu Jul 21, 2011 5:28 pm
Replies: 2
by bikash » Wed Jul 20, 2011 7:00 pm

2 Replies

2262 Views

Last post by bikash
Thu Jul 21, 2011 5:28 pm
occupation of one-electron states

Last post by liurong19884000 « Wed Jul 20, 2011 6:56 pm
Replies: 2
by simmi » Sun Jul 10, 2011 7:01 am

2 Replies

2454 Views

Last post by liurong19884000
Wed Jul 20, 2011 6:56 pm
Singlet and Triplet states Calculations

Last post by alex « Tue Jul 19, 2011 10:38 pm
Replies: 18
by Neutrino » Sun Jul 10, 2011 2:44 pm
1

2
18 Replies

15522 Views

Last post by alex
Tue Jul 19, 2011 10:38 pm
optimizing lattice vectors

Last post by tlchan « Tue Jul 19, 2011 6:39 am
Replies: 2
by asaf » Mon Jul 18, 2011 12:00 pm

2 Replies

2589 Views

Last post by tlchan
Tue Jul 19, 2011 6:39 am
Interface between wannier90 and vasp

Last post by tlchan « Tue Jul 19, 2011 6:35 am
Replies: 1
by yyrwater » Sun Jul 17, 2011 7:42 pm

1 Replies

2554 Views

Last post by tlchan
Tue Jul 19, 2011 6:35 am
PBE0 calculation

Last post by alex « Sun Jul 17, 2011 12:03 pm
Replies: 1
by emily.t » Fri Jul 15, 2011 10:22 pm

1 Replies

1975 Views

Last post by alex
Sun Jul 17, 2011 12:03 pm
excess electron

Last post by Danny « Tue Jul 12, 2011 12:30 pm
Replies: 3
by phtobias » Sat Jul 02, 2011 4:03 pm

3 Replies

3035 Views

Last post by Danny
Tue Jul 12, 2011 12:30 pm
need help with HSE and GW band gap calculations

Last post by panda « Mon Jul 11, 2011 6:33 pm
Replies: 2
by panda » Fri Jul 08, 2011 10:47 pm

2 Replies

6320 Views

Last post by panda
Mon Jul 11, 2011 6:33 pm
spin spiral in linear chains

Last post by tanveer « Mon Jul 11, 2011 4:52 pm
Replies: 1
by tanveer » Mon Jul 11, 2011 4:43 pm

1 Replies

3409 Views

Last post by tanveer
Mon Jul 11, 2011 4:52 pm
Error in GW of Aluminum

Last post by Vahid Askarpour « Sun Jul 10, 2011 3:22 pm
Replies: 3
by Vahid Askarpour » Tue Jul 05, 2011 9:08 pm

3 Replies

2962 Views

Last post by Vahid Askarpour
Sun Jul 10, 2011 3:22 pm
convergence problem

Last post by forsdan « Sat Jul 09, 2011 3:34 am
Replies: 1
by asaf » Tue Jul 05, 2011 4:36 pm

1 Replies

2420 Views

Last post by forsdan
Sat Jul 09, 2011 3:34 am
Relaxtion of Specific Ions using VASP

Last post by alex « Fri Jul 08, 2011 11:04 am
Replies: 9
by jlbettis » Wed Jul 06, 2011 5:43 am

9 Replies

5201 Views

Last post by alex
Fri Jul 08, 2011 11:04 am
Non-collinear Density of states calculation

Last post by jlbettis « Thu Jul 07, 2011 7:28 am
Replies: 1
by leostorm10 » Tue Jul 05, 2011 7:48 am

1 Replies

3246 Views

Last post by jlbettis
Thu Jul 07, 2011 7:28 am
band structure calculation for insulators with strong correlation of metals

Last post by boris « Wed Jul 06, 2011 7:40 pm
Replies: 1
by GRYTSYSY » Sat Jun 25, 2011 5:52 pm

1 Replies

2787 Views

Last post by boris
Wed Jul 06, 2011 7:40 pm
About the Fermi energy in VASP

Last post by tlchan « Wed Jul 06, 2011 3:46 pm
Replies: 1
by fzcsydl » Tue Jul 05, 2011 6:25 am

1 Replies

7699 Views

Last post by tlchan
Wed Jul 06, 2011 3:46 pm
Wavefunction coefficient (Cn(k+G)) and reciprocal lattice vectors (G)

Last post by sswt « Tue Jul 05, 2011 3:57 am
Replies: 1
by sswt » Wed Jun 29, 2011 4:50 am

1 Replies

2513 Views

Last post by sswt
Tue Jul 05, 2011 3:57 am
DOS of magnetic materials

Last post by mbtvasp « Mon Jul 04, 2011 8:56 pm
Replies: 2
by xffan » Tue Mar 27, 2007 8:43 am

2 Replies

3185 Views

Last post by mbtvasp
Mon Jul 04, 2011 8:56 pm
HSE06 bandstructure - what about ICHARG?

Last post by superyoyo « Mon Jul 04, 2011 8:35 am
Replies: 2
by giacomo giorgi » Tue Jun 28, 2011 6:30 am

2 Replies

18858 Views

Last post by superyoyo
Mon Jul 04, 2011 8:35 am
B3LYP functional error

Last post by animusfracto « Wed Jun 29, 2011 5:13 pm
Replies: 1
by kambiz » Mon Jun 20, 2011 7:50 am

1 Replies

2077 Views

Last post by animusfracto
Wed Jun 29, 2011 5:13 pm

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