Using VASP

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Bandgap from multiple k-points

Last post by tlchan « Wed Aug 10, 2011 10:46 am
Replies: 1
by Dr Vitaly V. G. Chaban » Mon Aug 08, 2011 10:51 pm

1 Replies

3191 Views

Last post by tlchan
Wed Aug 10, 2011 10:46 am
Hybrid functional spin-polarized calculation

Last post by whao137 « Tue Aug 09, 2011 5:54 pm
Replies: 2
by whao137 » Tue Aug 09, 2011 2:35 pm

2 Replies

3505 Views

Last post by whao137
Tue Aug 09, 2011 5:54 pm
converging ions with VASP5.2

Last post by Danny « Sun Aug 07, 2011 3:11 pm
Replies: 4
by Danny » Tue Jul 12, 2011 7:37 pm

4 Replies

4787 Views

Last post by Danny
Sun Aug 07, 2011 3:11 pm
How to determine fermi level in DOS calculation of a bulk crystallite

Last post by tlchan « Sat Aug 06, 2011 7:56 pm
Replies: 1
by lamha » Thu Aug 04, 2011 3:47 am

1 Replies

4331 Views

Last post by tlchan
Sat Aug 06, 2011 7:56 pm
Problem on Berry phase calculation

Last post by jlbettis « Thu Aug 04, 2011 2:00 am
Replies: 2
by ericsun » Sun Apr 09, 2006 9:09 am

2 Replies

4826 Views

Last post by jlbettis
Thu Aug 04, 2011 2:00 am
entropy calculations

Last post by kambiz « Wed Aug 03, 2011 7:09 am
Replies: 1
by Babeusz » Tue Aug 02, 2011 12:57 pm

1 Replies

3564 Views

Last post by kambiz
Wed Aug 03, 2011 7:09 am
Elastic band method

Last post by sharma « Mon Aug 01, 2011 7:08 am
Replies: 2
by sharma » Thu Jul 28, 2011 4:37 am

2 Replies

3281 Views

Last post by sharma
Mon Aug 01, 2011 7:08 am
cohesive energy

Last post by forsdan « Fri Jul 29, 2011 11:20 am
Replies: 4
by musharaf » Wed Jul 27, 2011 4:48 pm

4 Replies

6389 Views

Last post by forsdan
Fri Jul 29, 2011 11:20 am
Ce 4f U=5 and intermetallic bonding with Rh

Last post by rgc « Thu Jul 28, 2011 3:21 pm
Replies: 1
by Sonny » Thu Jul 14, 2011 7:07 am

1 Replies

2782 Views

Last post by rgc
Thu Jul 28, 2011 3:21 pm
How to do Accurate spin polarized DOS calculation?

Last post by vasp_fan « Wed Jul 27, 2011 11:28 am
Replies: 1
by bikash » Tue Jul 19, 2011 7:59 pm

1 Replies

6079 Views

Last post by vasp_fan
Wed Jul 27, 2011 11:28 am
Unit Density of States

Last post by tlchan « Tue Jul 26, 2011 4:30 pm
Replies: 6
by hpaudel » Sun Jul 17, 2011 9:37 pm

6 Replies

7490 Views

Last post by tlchan
Tue Jul 26, 2011 4:30 pm
Negative and positive charge density isosurface mix up?

Last post by kzhuo3 « Tue Jul 26, 2011 12:06 pm
Replies: 2
by kzhuo3 » Fri Jul 15, 2011 11:18 am

2 Replies

5109 Views

Last post by kzhuo3
Tue Jul 26, 2011 12:06 pm
How to consider a charge ordering?

Last post by odkhuu « Tue Jul 26, 2011 10:04 am
Replies: 7
by odkhuu » Sun Jul 17, 2011 6:19 am

7 Replies

7326 Views

Last post by odkhuu
Tue Jul 26, 2011 10:04 am
RMSD from VASP output

Last post by s9811016 « Sun Jul 24, 2011 12:02 am
Replies: 1
by Dr Vitaly V. G. Chaban » Mon Jul 18, 2011 11:15 pm

1 Replies

3018 Views

Last post by s9811016
Sun Jul 24, 2011 12:02 am
formation energy of N in ZnO

Last post by superyoyo « Fri Jul 22, 2011 5:57 am
Replies: 2
by mila880227 » Thu Jul 14, 2011 4:29 am

2 Replies

3511 Views

Last post by superyoyo
Fri Jul 22, 2011 5:57 am
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

4749 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

3093 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

3247 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

29812 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

3484 Views

Last post by tlchan
Tue Jul 19, 2011 6:39 am

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