Using VASP

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Using meta-GGA in vasp

Last post by FyneMan « Wed May 29, 2013 1:16 pm
Replies: 8
by a.soon » Sun Dec 05, 2010 11:29 pm

8 Replies

13414 Views

Last post by FyneMan
Wed May 29, 2013 1:16 pm
EIGENVALUE file: What are these numbers?

Last post by jlbettis « Wed May 29, 2013 7:46 am
Replies: 5
by lahaye » Mon May 01, 2006 8:43 am

5 Replies

18752 Views

Last post by jlbettis
Wed May 29, 2013 7:46 am
Band structure

Last post by lalitha « Wed May 29, 2013 6:29 am
Replies: 2
by rrpalanichamy » Mon May 27, 2013 12:30 pm

2 Replies

3472 Views

Last post by lalitha
Wed May 29, 2013 6:29 am
band structure: getting the correct band ordering

Last post by tlchan « Wed May 29, 2013 4:15 am
Replies: 2
by alpha » Fri May 24, 2013 11:29 pm

2 Replies

3090 Views

Last post by tlchan
Wed May 29, 2013 4:15 am
which PAW pseudo-potential for PBEsol

Last post by alistar « Tue May 28, 2013 10:46 am
Replies: 2
by alistar » Mon May 27, 2013 6:24 pm

2 Replies

4481 Views

Last post by alistar
Tue May 28, 2013 10:46 am
Lattice constant

Last post by nulakani « Mon May 27, 2013 7:00 pm
Replies: 1
by lalitha » Sat May 18, 2013 1:13 pm

1 Replies

2636 Views

Last post by nulakani
Mon May 27, 2013 7:00 pm
Spin Isomers

Last post by WolverBean « Sat May 25, 2013 8:31 pm
Replies: 3
by M Dave » Sun May 19, 2013 5:15 pm

3 Replies

3621 Views

Last post by WolverBean
Sat May 25, 2013 8:31 pm
Self-consistent Hubbard U-term

Last post by tilak « Fri May 24, 2013 4:46 pm
Replies: 1
by tilak » Fri May 24, 2013 4:45 pm

1 Replies

2674 Views

Last post by tilak
Fri May 24, 2013 4:46 pm
HOMO- LUMO gap

Last post by M Dave « Fri May 24, 2013 1:28 pm
Replies: 6
by Isha » Tue Nov 30, 2010 7:20 am

6 Replies

13013 Views

Last post by M Dave
Fri May 24, 2013 1:28 pm
HSE06 with wurtzite structure

Last post by haj « Thu May 23, 2013 5:31 pm
Replies: 2
by haj » Wed May 22, 2013 2:45 pm

2 Replies

3773 Views

Last post by haj
Thu May 23, 2013 5:31 pm
bandstructure

Last post by nulakani « Thu May 23, 2013 11:43 am
Replies: 1
by jyoti » Tue May 07, 2013 6:27 am

1 Replies

2677 Views

Last post by nulakani
Thu May 23, 2013 11:43 am
error in DFT+U

Last post by ccccc « Wed May 22, 2013 10:48 am
Replies: 5
by ccccc » Fri May 03, 2013 11:46 am

5 Replies

7476 Views

Last post by ccccc
Wed May 22, 2013 10:48 am
Total Energy difference between 2 different structures of the same phase

Last post by jlbettis « Tue May 21, 2013 5:21 am
Replies: 3
by hosfa » Thu May 09, 2013 11:04 am

3 Replies

3506 Views

Last post by jlbettis
Tue May 21, 2013 5:21 am
Energy in OUTCAR

Last post by admin « Fri May 17, 2013 10:44 am
Replies: 2
by lalitha » Fri May 17, 2013 8:03 am

2 Replies

3163 Views

Last post by admin
Fri May 17, 2013 10:44 am
entropy of the transition state and reaction rate

Last post by abmo « Thu May 16, 2013 12:18 pm
Replies: 2
by abmo » Tue May 14, 2013 10:45 am

2 Replies

3619 Views

Last post by abmo
Thu May 16, 2013 12:18 pm
K-point file for band structure and DOS of a cluster.

Last post by admin « Tue May 14, 2013 2:45 pm
Replies: 1
by shyam » Tue May 14, 2013 6:47 am

1 Replies

2457 Views

Last post by admin
Tue May 14, 2013 2:45 pm
Finding band gap of a polymer.

Last post by shyam « Tue May 14, 2013 7:10 am
Replies: 5
by shyam » Mon Apr 29, 2013 11:25 am

5 Replies

5477 Views

Last post by shyam
Tue May 14, 2013 7:10 am
Kpoints Vs Energy

Last post by Faculty22 « Tue May 14, 2013 3:46 am
Replies: 1
by kmkumar » Mon Apr 22, 2013 2:55 pm

1 Replies

3042 Views

Last post by Faculty22
Tue May 14, 2013 3:46 am
Is it possible to calculate the Mulliken overlap populations between atoms?

Last post by alex « Mon May 13, 2013 11:55 am
Replies: 1
by zsjan » Sat May 11, 2013 6:00 am

1 Replies

2960 Views

Last post by alex
Mon May 13, 2013 11:55 am
MBJLDA calculations

Last post by davalenciah « Thu May 09, 2013 7:46 pm
Replies: 6
by anurag » Sun May 20, 2012 6:32 am

6 Replies

9016 Views

Last post by davalenciah
Thu May 09, 2013 7:46 pm

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