Using VASP

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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

3128 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

2346 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

11049 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

3231 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

2329 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

5794 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

3037 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

2724 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

3164 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

2093 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

4522 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

2628 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

2521 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

8236 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

3634 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

2124 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

3786 Views

Last post by terencelz
Wed May 08, 2013 7:43 am
How to calculate the energy of Co

Last post by lu_wei07 « Sun May 05, 2013 2:32 pm
Replies: 2
by lu_wei07 » Wed May 01, 2013 3:24 pm

2 Replies

2488 Views

Last post by lu_wei07
Sun May 05, 2013 2:32 pm
Gamma point degeneracy in SiC phonon dispersion curve

Last post by liulcc « Fri May 03, 2013 3:03 am
Replies: 3
by buddyzyw » Sun Jan 13, 2013 11:31 pm

3 Replies

4227 Views

Last post by liulcc
Fri May 03, 2013 3:03 am
Uranium with DFT+U

Last post by ccccc « Wed May 01, 2013 1:52 pm
Replies: 3
by ccccc » Thu Mar 28, 2013 7:22 pm

3 Replies

3411 Views

Last post by ccccc
Wed May 01, 2013 1:52 pm

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