Using VASP

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how to set the KPOINTS when I want to calculation the partial charge density

Last post by hatdau « Thu Sep 29, 2011 9:55 pm
Replies: 1
by eli » Wed Sep 28, 2011 1:48 pm

1 Replies

2944 Views

Last post by hatdau
Thu Sep 29, 2011 9:55 pm
OPT with IBRION=2 then NEB with IBRION=3

Last post by admin « Thu Sep 29, 2011 5:54 pm
Replies: 1
by sigi14 » Wed Sep 28, 2011 3:56 pm

1 Replies

2907 Views

Last post by admin
Thu Sep 29, 2011 5:54 pm
Removing a Specific electron

Last post by admin « Thu Sep 29, 2011 5:43 pm
Replies: 5
by kmkumar » Tue Sep 27, 2011 3:29 pm

5 Replies

7522 Views

Last post by admin
Thu Sep 29, 2011 5:43 pm
NMR shifts?

Last post by admin « Thu Sep 29, 2011 2:34 pm
Replies: 1
by ehm » Tue Sep 27, 2011 12:25 am

1 Replies

2589 Views

Last post by admin
Thu Sep 29, 2011 2:34 pm
HSE06 band structure -- occupied and unoccupied bands problem

Last post by dvdcprague « Tue Sep 27, 2011 11:09 pm
Replies: 2
by dvdcprague » Tue Sep 27, 2011 8:29 pm

2 Replies

3636 Views

Last post by dvdcprague
Tue Sep 27, 2011 11:09 pm
No initial positions read in

Last post by jfjobidon « Tue Sep 27, 2011 4:47 pm
Replies: 1
by jfjobidon » Tue Sep 27, 2011 4:25 pm

1 Replies

3009 Views

Last post by jfjobidon
Tue Sep 27, 2011 4:47 pm
HSE Calculation

Last post by kambiz « Thu Sep 22, 2011 5:36 am
Replies: 1
by kmkumar » Wed Sep 21, 2011 1:39 pm

1 Replies

4038 Views

Last post by kambiz
Thu Sep 22, 2011 5:36 am
VASP-5.2 calculate elastic constants

Last post by vistawanted « Tue Sep 20, 2011 3:13 pm
Replies: 1
by asvini » Tue Sep 20, 2011 1:37 pm

1 Replies

5217 Views

Last post by vistawanted
Tue Sep 20, 2011 3:13 pm
about the fixed magnetic moment

Last post by forsdan « Tue Sep 20, 2011 12:17 pm
Replies: 1
by wenzhouchen » Tue Sep 20, 2011 6:31 am

1 Replies

5424 Views

Last post by forsdan
Tue Sep 20, 2011 12:17 pm
Basis vector database

Last post by agupta16 « Mon Sep 19, 2011 7:16 pm
Replies: 4
by agupta16 » Fri Sep 16, 2011 10:55 pm

4 Replies

4683 Views

Last post by agupta16
Mon Sep 19, 2011 7:16 pm
puzzled with Occupation

Last post by forsdan « Mon Sep 19, 2011 11:34 am
Replies: 1
by kmkumar » Fri Sep 16, 2011 6:48 pm

1 Replies

2586 Views

Last post by forsdan
Mon Sep 19, 2011 11:34 am
Different oxidation states

Last post by kambiz « Mon Sep 19, 2011 9:57 am
Replies: 6
by kambiz » Thu Sep 15, 2011 10:00 am

6 Replies

8732 Views

Last post by kambiz
Mon Sep 19, 2011 9:57 am
Bandstructure for more than 2 atoms

Last post by lexa « Fri Sep 16, 2011 12:59 pm
Replies: 2
by lexa » Tue Sep 13, 2011 6:10 pm

2 Replies

3057 Views

Last post by lexa
Fri Sep 16, 2011 12:59 pm
Relaxation based on forces in only one direction

Last post by biswaranjandash « Fri Sep 16, 2011 4:24 am
Replies: 3
by lindmana » Tue Sep 13, 2011 1:20 pm

3 Replies

6156 Views

Last post by biswaranjandash
Fri Sep 16, 2011 4:24 am
starting NonCollinear NEB calculations

Last post by Neutrino « Wed Sep 14, 2011 8:11 pm
Replies: 1
by Neutrino » Wed Sep 14, 2011 8:05 pm

1 Replies

2759 Views

Last post by Neutrino
Wed Sep 14, 2011 8:11 pm
Bulk Charge State, Correcting for the Supercell charge interaction

Last post by Neutrino « Wed Sep 14, 2011 7:53 pm
Replies: 1
by mff7d » Wed Sep 14, 2011 3:47 am

1 Replies

3238 Views

Last post by Neutrino
Wed Sep 14, 2011 7:53 pm
Gibb's Free energy and Chemical Potential

Last post by vistawanted « Wed Sep 14, 2011 6:10 am
Replies: 2
by sharma » Mon Sep 05, 2011 5:16 am

2 Replies

6944 Views

Last post by vistawanted
Wed Sep 14, 2011 6:10 am
Relaxation of atoms in one direction [MedeA]

Last post by biswaranjandash « Sat Sep 10, 2011 3:42 am
Replies: 2
by biswaranjandash » Wed Aug 31, 2011 8:08 pm

2 Replies

3669 Views

Last post by biswaranjandash
Sat Sep 10, 2011 3:42 am
metal's ion

Last post by sharma « Fri Sep 09, 2011 8:00 am
Replies: 4
by Alice » Fri Sep 02, 2011 2:12 pm

4 Replies

4352 Views

Last post by sharma
Fri Sep 09, 2011 8:00 am
Surface energy calculation

Last post by forsdan « Tue Sep 06, 2011 11:25 pm
Replies: 1
by sharma » Tue Sep 06, 2011 6:55 am

1 Replies

8268 Views

Last post by forsdan
Tue Sep 06, 2011 11:25 pm

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