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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

3195 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

1806 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

989 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

4903 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

1036 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

3270 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

994 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

1483 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

4426 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

1461 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

1575 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

5709 Views

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

Last post by sharma « Mon Sep 05, 2011 5:47 am
Replies: 2
by sharma » Fri Sep 02, 2011 1:43 pm

2 Replies

1345 Views

Last post by sharma
Mon Sep 05, 2011 5:47 am
How to calculate surface energy of alloy ?

Last post by sharma « Mon Sep 05, 2011 5:03 am
Replies: 2
by weizz » Sun Aug 09, 2009 7:33 am

2 Replies

3242 Views

Last post by sharma
Mon Sep 05, 2011 5:03 am
dipol+quadrupol energy correction too large

Last post by admin « Wed Aug 31, 2011 4:48 pm
Replies: 1
by zsoltrak » Thu Aug 11, 2011 8:28 pm

1 Replies

2121 Views

Last post by admin
Wed Aug 31, 2011 4:48 pm
Negative work function

Last post by admin « Wed Aug 31, 2011 4:46 pm
Replies: 2
by ukponga » Wed Aug 03, 2011 6:09 pm

2 Replies

1681 Views

Last post by admin
Wed Aug 31, 2011 4:46 pm
Total Self Consistent Potential from Medea-VASP

Last post by admin « Wed Aug 31, 2011 4:41 pm
Replies: 1
by ukponga » Wed Aug 03, 2011 4:16 pm

1 Replies

1561 Views

Last post by admin
Wed Aug 31, 2011 4:41 pm
Rotation for local coordinates

Last post by admin « Wed Aug 31, 2011 4:34 pm
Replies: 1
by leostorm10 » Tue Aug 16, 2011 8:11 pm

1 Replies

1607 Views

Last post by admin
Wed Aug 31, 2011 4:34 pm
New functionals and their keywords

Last post by admin « Wed Aug 31, 2011 4:32 pm
Replies: 1
by Dr Vitaly V. G. Chaban » Wed Aug 24, 2011 1:09 am

1 Replies

1105 Views

Last post by admin
Wed Aug 31, 2011 4:32 pm
Relaxing problem for Pd cluster (2atoms)

Last post by admin « Wed Aug 31, 2011 4:29 pm
Replies: 1
by s9811016 » Wed Aug 24, 2011 1:51 pm

1 Replies

1635 Views

Last post by admin
Wed Aug 31, 2011 4:29 pm

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