Using VASP

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How can I get the infromation of HOMO, LUMO and band gap

Last post by admin « Tue Dec 11, 2007 12:51 pm
Replies: 1
by lvchen » Sat Dec 08, 2007 5:18 am

1 Replies

6826 Views

Last post by admin
Tue Dec 11, 2007 12:51 pm
MD silulation with VASP

Last post by admin « Tue Dec 11, 2007 12:40 pm
Replies: 1
by whzhang » Mon Dec 10, 2007 4:41 pm

1 Replies

3130 Views

Last post by admin
Tue Dec 11, 2007 12:40 pm
set RWIGS

Last post by admin « Wed Dec 05, 2007 12:26 pm
Replies: 1
by lsam » Tue Dec 04, 2007 6:01 pm

1 Replies

3569 Views

Last post by admin
Wed Dec 05, 2007 12:26 pm
how to use the results to calculate thepolarization of PbTiO3

Last post by hbushubiao « Wed Dec 05, 2007 11:38 am
Replies: 2
by hbushubiao » Mon Dec 03, 2007 12:58 pm

2 Replies

3578 Views

Last post by hbushubiao
Wed Dec 05, 2007 11:38 am
SCF error with Lu atom

Last post by mattis « Wed Dec 05, 2007 7:53 am
Replies: 2
by okuno » Tue Nov 14, 2006 2:01 am

2 Replies

4258 Views

Last post by mattis
Wed Dec 05, 2007 7:53 am
Cell Volume 0

Last post by TAT « Mon Dec 03, 2007 5:53 pm
Replies: 2
by TAT » Sun Dec 02, 2007 10:35 pm

2 Replies

5289 Views

Last post by TAT
Mon Dec 03, 2007 5:53 pm
IBZKPT file

Last post by Danny « Mon Dec 03, 2007 5:48 pm
Replies: 1
by jhlee » Mon Dec 03, 2007 5:34 am

1 Replies

2648 Views

Last post by Danny
Mon Dec 03, 2007 5:48 pm
DOS/PDOS for covalent systems

Last post by lcyin « Mon Dec 03, 2007 12:03 pm
Replies: 1
by pen2kin » Tue Nov 20, 2007 5:15 pm

1 Replies

3161 Views

Last post by lcyin
Mon Dec 03, 2007 12:03 pm
band decomposed density of degenerate orbitals

Last post by lcyin « Mon Dec 03, 2007 11:39 am
Replies: 2
by sf » Wed Nov 21, 2007 4:39 pm

2 Replies

4137 Views

Last post by lcyin
Mon Dec 03, 2007 11:39 am
Why is the calculated energy of hexagonal In2Se3 lattice not accurate ?

Last post by lcyin « Mon Dec 03, 2007 11:18 am
Replies: 1
by Jeffreyfox » Thu Nov 22, 2007 10:40 pm

1 Replies

3058 Views

Last post by lcyin
Mon Dec 03, 2007 11:18 am
About Spin-orbital coupling calculation

Last post by mperezjigato « Sat Dec 01, 2007 5:11 pm
Replies: 1
by admin » Tue Nov 23, 2004 1:31 pm

1 Replies

7300 Views

Last post by mperezjigato
Sat Dec 01, 2007 5:11 pm
Problem in optimization

Last post by admin « Fri Nov 30, 2007 9:25 am
Replies: 1
by weizz » Fri Nov 30, 2007 3:12 am

1 Replies

3422 Views

Last post by admin
Fri Nov 30, 2007 9:25 am
symmetry of the ground electronic state

Last post by admin « Tue Nov 27, 2007 2:44 pm
Replies: 1
by zlch5 » Mon Nov 26, 2007 10:48 pm

1 Replies

3365 Views

Last post by admin
Tue Nov 27, 2007 2:44 pm
Charge density in a certain energy range

Last post by admin « Mon Nov 26, 2007 10:38 am
Replies: 1
by jhlee » Sat Nov 24, 2007 11:00 pm

1 Replies

3480 Views

Last post by admin
Mon Nov 26, 2007 10:38 am
The energy difference between seiral and parallel

Last post by admin « Fri Nov 23, 2007 2:19 pm
Replies: 3
by lanjh » Sat Nov 17, 2007 9:47 am

3 Replies

4434 Views

Last post by admin
Fri Nov 23, 2007 2:19 pm
about he negative frequency in bcc lithium.

Last post by admin « Wed Nov 21, 2007 11:27 am
Replies: 1
by tfb » Sun Nov 18, 2007 12:21 pm

1 Replies

3794 Views

Last post by admin
Wed Nov 21, 2007 11:27 am
Nanoparticle-Calculation

Last post by admin « Wed Nov 21, 2007 11:12 am
Replies: 3
by vaspman » Fri Nov 16, 2007 12:31 am

3 Replies

4428 Views

Last post by admin
Wed Nov 21, 2007 11:12 am
Questions about GGA-tag

Last post by admin « Wed Nov 21, 2007 11:07 am
Replies: 4
by tsanghsiu » Fri Nov 09, 2007 6:56 pm

4 Replies

4583 Views

Last post by admin
Wed Nov 21, 2007 11:07 am
E-fermi for band structure

Last post by user « Fri Nov 16, 2007 9:52 pm
Replies: 2
by user » Thu Nov 08, 2007 2:38 am

2 Replies

7954 Views

Last post by user
Fri Nov 16, 2007 9:52 pm
2pi/SCALE, what is the meaning of SCALE?

Last post by sigi14 « Fri Nov 16, 2007 4:11 pm
Replies: 2
by sigi14 » Thu Nov 15, 2007 8:29 pm

2 Replies

4892 Views

Last post by sigi14
Fri Nov 16, 2007 4:11 pm

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