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Constrained bond lengths, angles, etc.

Last post by admin « Mon Nov 28, 2005 10:26 am
Replies: 1
by cdt9f » Sun Nov 20, 2005 3:22 am

1 Replies

11698 Views

Last post by admin
Mon Nov 28, 2005 10:26 am
H2 binding energy

Last post by oyos « Mon Nov 28, 2005 10:17 am
Replies: 2
by oyos » Thu Nov 17, 2005 7:03 am

2 Replies

22967 Views

Last post by oyos
Mon Nov 28, 2005 10:17 am
Role of ISMEAR in insulator-conductor transition

Last post by admin « Fri Nov 25, 2005 3:34 pm
Replies: 1
by Graciani » Tue Oct 04, 2005 9:24 am

1 Replies

12901 Views

Last post by admin
Fri Nov 25, 2005 3:34 pm
DOS from DOSCAR file

Last post by admin « Thu Nov 24, 2005 1:36 pm
Replies: 1
by lmiao » Tue Nov 08, 2005 7:47 pm

1 Replies

14069 Views

Last post by admin
Thu Nov 24, 2005 1:36 pm
Fermi surface 2D or 3D

Last post by admin « Thu Nov 24, 2005 11:51 am
Replies: 1
by brsahu » Fri Nov 18, 2005 6:24 pm

1 Replies

11843 Views

Last post by admin
Thu Nov 24, 2005 11:51 am
scalar relativistic calculations

Last post by admin « Wed Nov 16, 2005 3:52 pm
Replies: 1
by avan » Thu Oct 20, 2005 5:01 am

1 Replies

13402 Views

Last post by admin
Wed Nov 16, 2005 3:52 pm
Calculation of core-level shifts

Last post by admin « Wed Nov 16, 2005 3:41 pm
Replies: 2
by Oettking » Mon Nov 07, 2005 7:50 am

2 Replies

15662 Views

Last post by admin
Wed Nov 16, 2005 3:41 pm
Total Energy

Last post by cdt9f « Tue Nov 15, 2005 1:58 pm
Replies: 6
by fabella » Sat Nov 12, 2005 1:16 pm

6 Replies

28677 Views

Last post by cdt9f
Tue Nov 15, 2005 1:58 pm
phase factor in PROCAR

Last post by georg « Wed Nov 02, 2005 10:35 pm
Replies: 1
by brsahu » Tue Nov 01, 2005 4:40 pm

1 Replies

13207 Views

Last post by georg
Wed Nov 02, 2005 10:35 pm
Crystal/Structure Builder Software

Last post by bruent « Tue Oct 25, 2005 9:26 am
Replies: 3
by grassman » Fri Oct 07, 2005 12:13 am

3 Replies

19597 Views

Last post by bruent
Tue Oct 25, 2005 9:26 am
local density of states

Last post by bruent « Tue Oct 25, 2005 9:23 am
Replies: 2
by edurgun » Fri Oct 14, 2005 10:00 pm

2 Replies

17705 Views

Last post by bruent
Tue Oct 25, 2005 9:23 am
final state core level shift calculations

Last post by abitees « Sat Oct 08, 2005 10:47 am
Replies: 2
by abitees » Thu Sep 29, 2005 2:01 am

2 Replies

15763 Views

Last post by abitees
Sat Oct 08, 2005 10:47 am
new nudged elastic band questions

Last post by graeme « Mon Oct 03, 2005 2:34 pm
Replies: 1
by mhyman » Sun Oct 02, 2005 8:06 pm

1 Replies

13749 Views

Last post by graeme
Mon Oct 03, 2005 2:34 pm
about dipole moment and electronic polarization

Last post by xianghjun « Sun Oct 02, 2005 12:11 pm
Replies: 3
by zj » Wed Jun 15, 2005 9:50 am

3 Replies

21994 Views

Last post by xianghjun
Sun Oct 02, 2005 12:11 pm
Dos of different moleculs

Last post by des « Wed Sep 21, 2005 8:45 pm
Replies: 2
by des » Sun Sep 18, 2005 8:23 pm

2 Replies

14098 Views

Last post by des
Wed Sep 21, 2005 8:45 pm
atomic charge in OUTCAR file

Last post by priya « Wed Sep 21, 2005 7:22 am
Replies: 1
by Gilles » Mon Sep 19, 2005 8:48 am

1 Replies

16773 Views

Last post by priya
Wed Sep 21, 2005 7:22 am
neb of spontaneous reactions

Last post by admin « Fri Sep 16, 2005 12:25 pm
Replies: 4
by mhyman » Sun Aug 14, 2005 2:26 am

4 Replies

17716 Views

Last post by admin
Fri Sep 16, 2005 12:25 pm
what is the meaning of this?

Last post by admin « Fri Sep 16, 2005 12:09 pm
Replies: 2
by konglt » Tue Aug 30, 2005 12:18 pm

2 Replies

15361 Views

Last post by admin
Fri Sep 16, 2005 12:09 pm
when will the NEB calculation coverge?

Last post by admin « Fri Sep 16, 2005 11:30 am
Replies: 8
by whzhang » Thu Jul 21, 2005 2:16 pm

8 Replies

32227 Views

Last post by admin
Fri Sep 16, 2005 11:30 am
interatomic potentials

Last post by konglt « Wed Sep 07, 2005 4:44 pm
Replies: 2
by brsahu » Tue Aug 30, 2005 8:40 pm

2 Replies

14540 Views

Last post by konglt
Wed Sep 07, 2005 4:44 pm

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