Using VASP

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band question

Last post by magal « Wed Nov 02, 2011 2:25 pm
Replies: 1
by parnian » Wed Nov 02, 2011 2:14 pm

1 Replies

2252 Views

Last post by magal
Wed Nov 02, 2011 2:25 pm
HSE06 band structure

Last post by husl « Mon Oct 31, 2011 7:22 pm
Replies: 27
by zoowe » Thu Jan 21, 2010 11:58 pm
1

2
27 Replies

52306 Views

Last post by husl
Mon Oct 31, 2011 7:22 pm
cpu time

Last post by Dr Vitaly V. G. Chaban « Mon Oct 31, 2011 3:27 am
Replies: 1
by parnian » Thu Oct 27, 2011 1:25 pm

1 Replies

2312 Views

Last post by Dr Vitaly V. G. Chaban
Mon Oct 31, 2011 3:27 am
NEB

Last post by Neutrino « Sat Oct 29, 2011 5:36 am
Replies: 3
by apple » Wed Oct 19, 2011 1:16 am

3 Replies

4131 Views

Last post by Neutrino
Sat Oct 29, 2011 5:36 am
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

4164 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

2859 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

3298 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

3991 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

15609 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

2428 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

12248 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

3036 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

3332 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

2232 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

2705 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

5699 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

3746 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

5606 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

3083 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

5800 Views

Last post by jlrch
Fri Oct 14, 2011 9:16 pm

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