Using VASP

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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

2931 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

4295 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

2504 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

3447 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

2553 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

12583 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

3582 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

2534 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

7183 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

3332 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

3009 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

3442 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

2315 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

5180 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

2905 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

2800 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

8684 Views

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

Last post by Leny « Wed May 08, 2013 12:46 pm
Replies: 4
by Leny » Thu May 02, 2013 11:56 am

4 Replies

4595 Views

Last post by Leny
Wed May 08, 2013 12:46 pm
Cu[Ga,In]Se2,S2

Last post by cappri « Wed May 08, 2013 12:42 pm
Replies: 1
by cappri » Tue May 07, 2013 1:49 pm

1 Replies

2304 Views

Last post by cappri
Wed May 08, 2013 12:42 pm
Integrated DOS and the total number of (valence) electrons

Last post by terencelz « Wed May 08, 2013 7:43 am
Replies: 1
by terencelz » Tue May 07, 2013 11:47 pm

1 Replies

4072 Views

Last post by terencelz
Wed May 08, 2013 7:43 am

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