Using VASP

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Volume of unit cell not consistent with experimental values

Last post by Neutrino « Sat Oct 29, 2011 5:28 am
Replies: 4
by agupta16 » Thu Oct 27, 2011 12:42 am

4 Replies

4726 Views

Last post by Neutrino
Sat Oct 29, 2011 5:28 am
GW doubts

Last post by giacomo giorgi « Wed Oct 26, 2011 5:51 pm
Replies: 1
by giacomo giorgi » Tue Oct 11, 2011 7:03 am

1 Replies

3273 Views

Last post by giacomo giorgi
Wed Oct 26, 2011 5:51 pm
H binding energy

Last post by Dr Vitaly V. G. Chaban « Wed Oct 26, 2011 5:31 pm
Replies: 3
by apple » Tue Oct 25, 2011 2:51 am

3 Replies

3754 Views

Last post by Dr Vitaly V. G. Chaban
Wed Oct 26, 2011 5:31 pm
calculations of a charged molecule with spin

Last post by imcnab « Wed Oct 26, 2011 3:00 am
Replies: 2
by imcnab » Wed Oct 26, 2011 12:05 am

2 Replies

4477 Views

Last post by imcnab
Wed Oct 26, 2011 3:00 am
Meaning and ordering of f-orbitals in DOS

Last post by ehftz943315 « Wed Oct 26, 2011 1:54 am
Replies: 4
by ehftz943315 » Wed Oct 19, 2011 8:10 am

4 Replies

16435 Views

Last post by ehftz943315
Wed Oct 26, 2011 1:54 am
Relaxation with constrained bonds or anlges is possible?

Last post by imcnab « Wed Oct 26, 2011 12:40 am
Replies: 1
by kjt0314 » Fri Oct 21, 2011 5:14 am

1 Replies

2702 Views

Last post by imcnab
Wed Oct 26, 2011 12:40 am
Initial spin multiplicity

Last post by imcnab « Tue Oct 25, 2011 11:40 pm
Replies: 7
by aarondesk » Fri Dec 07, 2007 5:03 pm

7 Replies

13362 Views

Last post by imcnab
Tue Oct 25, 2011 11:40 pm
partial DOS

Last post by elenaaleksandrovna « Tue Oct 25, 2011 10:27 pm
Replies: 3
by elenaaleksandrovna » Mon Oct 17, 2011 10:13 pm

3 Replies

3440 Views

Last post by elenaaleksandrovna
Tue Oct 25, 2011 10:27 pm
How can I define the MEP from the NEB calculation?

Last post by cyc99 « Tue Oct 25, 2011 10:31 am
Replies: 2
by cyc99 » Tue Aug 23, 2011 5:56 am

2 Replies

3849 Views

Last post by cyc99
Tue Oct 25, 2011 10:31 am
Can I control each cell parameter during cell optimization?

Last post by Dr Vitaly V. G. Chaban « Tue Oct 25, 2011 4:47 am
Replies: 1
by cyc99 » Mon Oct 17, 2011 1:22 pm

1 Replies

2534 Views

Last post by Dr Vitaly V. G. Chaban
Tue Oct 25, 2011 4:47 am
ISMEAR

Last post by Dr Vitaly V. G. Chaban « Tue Oct 25, 2011 4:46 am
Replies: 2
by vasp_user » Thu Oct 13, 2011 8:34 am

2 Replies

3092 Views

Last post by Dr Vitaly V. G. Chaban
Tue Oct 25, 2011 4:46 am
DOS and Band structure plotting

Last post by agupta16 « Mon Oct 24, 2011 11:33 pm
Replies: 3
by agupta16 » Sat Oct 22, 2011 11:46 pm

3 Replies

7315 Views

Last post by agupta16
Mon Oct 24, 2011 11:33 pm
Problem with DOS calcuation by hybrid density functional

Last post by opvu « Sat Oct 22, 2011 12:38 pm
Replies: 1
by opvu » Fri Oct 21, 2011 12:17 pm

1 Replies

4043 Views

Last post by opvu
Sat Oct 22, 2011 12:38 pm
hcp Mg and Monkhorst Pack grids

Last post by tlchan « Sat Oct 22, 2011 7:31 am
Replies: 2
by vasp_user » Mon Oct 17, 2011 11:08 pm

2 Replies

6216 Views

Last post by tlchan
Sat Oct 22, 2011 7:31 am
PBE0 band structure: occupied bands are wrong

Last post by hatdau « Tue Oct 18, 2011 10:28 am
Replies: 1
by hatdau » Sun Sep 25, 2011 6:25 pm

1 Replies

3402 Views

Last post by hatdau
Tue Oct 18, 2011 10:28 am
Magnetism of dilute alloys

Last post by jlrch « Fri Oct 14, 2011 9:16 pm
Replies: 5
by corbin » Fri May 21, 2010 9:57 am

5 Replies

6879 Views

Last post by jlrch
Fri Oct 14, 2011 9:16 pm
How to simulate STACKING FAULT?

Last post by dyc_2008 « Thu Oct 13, 2011 5:22 am
Replies: 2
by dyc_2008 » Mon Oct 10, 2011 5:48 am

2 Replies

3101 Views

Last post by dyc_2008
Thu Oct 13, 2011 5:22 am
ISPIN=2 for Eu_2 pseudopotential

Last post by blazing « Wed Oct 12, 2011 12:09 pm
Replies: 3
by blazing » Mon Oct 10, 2011 7:58 pm

3 Replies

4185 Views

Last post by blazing
Wed Oct 12, 2011 12:09 pm
odd number of electrons

Last post by apple « Wed Oct 12, 2011 1:04 am
Replies: 2
by apple » Fri Oct 07, 2011 7:39 am

2 Replies

3779 Views

Last post by apple
Wed Oct 12, 2011 1:04 am
Potentials with improved f scattering properties

Last post by jber « Sat Oct 08, 2011 3:23 pm
Replies: 3
by jber » Thu Jul 07, 2011 5:16 pm

3 Replies

3457 Views

Last post by jber
Sat Oct 08, 2011 3:23 pm

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