Using VASP

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A theoretical question about DFT+U method.

Last post by tlchan « Sat Feb 16, 2013 7:24 am
Replies: 1
by askhetan » Mon Jan 28, 2013 1:45 pm

1 Replies

1197 Views

Last post by tlchan
Sat Feb 16, 2013 7:24 am
madelung correction for charged system

Last post by tlchan « Sat Feb 16, 2013 7:15 am
Replies: 1
by nwan » Mon Jan 14, 2013 6:17 am

1 Replies

1302 Views

Last post by tlchan
Sat Feb 16, 2013 7:15 am
how to identify KS orbitals occupied by the impurity atom?

Last post by tlchan « Sat Feb 16, 2013 7:13 am
Replies: 1
by bsmile » Thu Jan 17, 2013 2:51 am

1 Replies

957 Views

Last post by tlchan
Sat Feb 16, 2013 7:13 am
Hybrid functionals with tetrahedron method

Last post by admin « Fri Feb 15, 2013 4:14 pm
Replies: 1
by magal » Thu Feb 14, 2013 2:15 pm

1 Replies

2491 Views

Last post by admin
Fri Feb 15, 2013 4:14 pm
ELECTROSTATIC POTENTIAL MAP

Last post by gelemsso « Thu Feb 14, 2013 3:39 am
Replies: 2
by gelemsso » Fri Feb 08, 2013 6:35 pm

2 Replies

4748 Views

Last post by gelemsso
Thu Feb 14, 2013 3:39 am
Gibbs Free energy

Last post by alex « Mon Feb 11, 2013 4:09 pm
Replies: 5
by cappri » Mon Feb 04, 2013 5:28 pm

5 Replies

2870 Views

Last post by alex
Mon Feb 11, 2013 4:09 pm
New Pseudopotentials

Last post by fan27713 « Mon Feb 11, 2013 6:52 am
Replies: 4
by askhetan » Thu Jan 10, 2013 1:14 pm

4 Replies

1792 Views

Last post by fan27713
Mon Feb 11, 2013 6:52 am
Formation Energy

Last post by admin « Thu Feb 07, 2013 12:38 pm
Replies: 1
by sunny » Tue Feb 05, 2013 3:39 pm

1 Replies

1273 Views

Last post by admin
Thu Feb 07, 2013 12:38 pm
Band structure calcualtions

Last post by admin « Tue Feb 05, 2013 4:49 pm
Replies: 1
by sunny » Tue Feb 05, 2013 3:36 pm

1 Replies

956 Views

Last post by admin
Tue Feb 05, 2013 4:49 pm
How to perform GW calculation in vasp5.2?

Last post by mika « Tue Feb 05, 2013 10:13 am
Replies: 1
by xfh00 » Wed Sep 16, 2009 6:53 am

1 Replies

1324 Views

Last post by mika
Tue Feb 05, 2013 10:13 am
converging M06L calculations

Last post by WolverBean « Sat Feb 02, 2013 3:20 am
Replies: 3
by WolverBean » Thu Nov 08, 2012 7:58 pm

3 Replies

4382 Views

Last post by WolverBean
Sat Feb 02, 2013 3:20 am
Time Dependent DFT (TDDFT)

Last post by fme3535 « Wed Jan 30, 2013 10:47 pm
Replies: 1
by cmuhich » Mon Jan 07, 2013 6:49 pm

1 Replies

3198 Views

Last post by fme3535
Wed Jan 30, 2013 10:47 pm
Why my adatom is precipited inside my surface?

Last post by admin « Wed Jan 30, 2013 4:30 pm
Replies: 1
by danith » Mon Jan 07, 2013 11:11 am

1 Replies

1105 Views

Last post by admin
Wed Jan 30, 2013 4:30 pm
Charge density in z-direction

Last post by admin « Wed Jan 30, 2013 4:22 pm
Replies: 1
by Sandra787 » Fri Jan 11, 2013 11:45 am

1 Replies

1376 Views

Last post by admin
Wed Jan 30, 2013 4:22 pm
Potassium atom ground state energy

Last post by admin « Wed Jan 30, 2013 4:12 pm
Replies: 1
by asaivenk » Tue Jan 22, 2013 6:52 am

1 Replies

1344 Views

Last post by admin
Wed Jan 30, 2013 4:12 pm
weird ordering of band-energies

Last post by admin « Wed Jan 30, 2013 4:09 pm
Replies: 1
by magnon963 » Wed Jan 23, 2013 3:08 pm

1 Replies

2448 Views

Last post by admin
Wed Jan 30, 2013 4:09 pm
AECCAR0 content?

Last post by admin « Wed Jan 30, 2013 11:15 am
Replies: 1
by yargk » Tue Jan 29, 2013 7:24 am

1 Replies

1038 Views

Last post by admin
Wed Jan 30, 2013 11:15 am
setting orbital occupancy matrix

Last post by kamalch « Wed Jan 30, 2013 3:26 am
Replies: 2
by ajsmth » Thu May 03, 2012 4:21 pm

2 Replies

2759 Views

Last post by kamalch
Wed Jan 30, 2013 3:26 am
PROCAR - d orbitals

Last post by admin « Mon Jan 28, 2013 3:33 pm
Replies: 1
by zrfssh » Sat Jan 26, 2013 6:55 pm

1 Replies

1628 Views

Last post by admin
Mon Jan 28, 2013 3:33 pm
External Electric Field in VASP

Last post by zhangjinmt « Fri Jan 25, 2013 11:58 am
Replies: 6
by Eugene » Tue Apr 12, 2005 1:48 am

6 Replies

12735 Views

Last post by zhangjinmt
Fri Jan 25, 2013 11:58 am

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