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Relax first layer of atoms only

Last post by suchi « Wed Jan 24, 2007 12:14 pm
Replies: 2
by suchi » Wed Jan 24, 2007 11:43 am

2 Replies

5535 Views

Last post by suchi
Wed Jan 24, 2007 12:14 pm
[help] relax of hp structure

Last post by admin « Mon Jan 22, 2007 12:46 pm
Replies: 2
by admin » Thu Jan 18, 2007 10:34 am

2 Replies

5371 Views

Last post by admin
Mon Jan 22, 2007 12:46 pm
Static calculation with Selective dynamics switched on.

Last post by admin « Mon Jan 22, 2007 12:23 pm
Replies: 1
by Danny » Fri Jan 19, 2007 2:16 pm

1 Replies

4811 Views

Last post by admin
Mon Jan 22, 2007 12:23 pm
symmetrically equivalent structures have different energies

Last post by scerwin « Fri Jan 19, 2007 7:57 pm
Replies: 2
by admin » Fri Jan 12, 2007 2:46 pm

2 Replies

5627 Views

Last post by scerwin
Fri Jan 19, 2007 7:57 pm
Site-projected DOS

Last post by scerwin « Fri Jan 19, 2007 6:28 pm
Replies: 1
by zhuanghl » Thu Jan 18, 2007 10:53 am

1 Replies

4963 Views

Last post by scerwin
Fri Jan 19, 2007 6:28 pm
TST calculation

Last post by dido « Fri Jan 19, 2007 5:17 pm
Replies: 1
by dido » Fri Jan 19, 2007 4:07 pm

1 Replies

4763 Views

Last post by dido
Fri Jan 19, 2007 5:17 pm
about restarting the work

Last post by tjf « Fri Jan 19, 2007 4:54 pm
Replies: 3
by zhuanghl » Thu Jan 18, 2007 10:50 am

3 Replies

6115 Views

Last post by tjf
Fri Jan 19, 2007 4:54 pm
determinant error in Berry Phase calculation

Last post by okuno « Wed Jan 17, 2007 12:01 pm
Replies: 2
by okuno » Wed Jan 17, 2007 3:25 am

2 Replies

6104 Views

Last post by okuno
Wed Jan 17, 2007 12:01 pm
Geometry optimization

Last post by tjf « Wed Jan 17, 2007 11:15 am
Replies: 1
by VitOldy » Wed Jan 17, 2007 6:45 am

1 Replies

5139 Views

Last post by tjf
Wed Jan 17, 2007 11:15 am
Question on relaxing a crystal structure

Last post by admin « Wed Jan 17, 2007 9:26 am
Replies: 9
by TomÃ¡s » Fri Jan 12, 2007 12:04 pm

9 Replies

11878 Views

Last post by admin
Wed Jan 17, 2007 9:26 am
What is the "reduce length"?

Last post by admin « Tue Jan 16, 2007 1:17 pm
Replies: 3
by xfh » Sun Dec 17, 2006 12:48 pm

3 Replies

6149 Views

Last post by admin
Tue Jan 16, 2007 1:17 pm
Curie temperature via molecular dynamics

Last post by admin « Tue Jan 16, 2007 1:13 pm
Replies: 1
by VitOldy » Sat Jan 06, 2007 5:59 am

1 Replies

4825 Views

Last post by admin
Tue Jan 16, 2007 1:13 pm
How to calculate the single point energy?

Last post by tjf « Mon Jan 15, 2007 11:13 am
Replies: 3
by lanjh » Tue Jan 09, 2007 12:31 pm

3 Replies

6910 Views

Last post by tjf
Mon Jan 15, 2007 11:13 am
"Overshooting" of the free energy

Last post by tjf « Wed Jan 10, 2007 4:49 pm
Replies: 3
by salva » Fri Jan 05, 2007 4:04 pm

3 Replies

6076 Views

Last post by tjf
Wed Jan 10, 2007 4:49 pm
fatal internal error at ISIF=3 Structure Optimization

Last post by admin « Wed Jan 10, 2007 3:56 pm
Replies: 1
by okuno » Wed Jan 10, 2007 1:11 am

1 Replies

4750 Views

Last post by admin
Wed Jan 10, 2007 3:56 pm
"wrap arround errors" and relaxation?

Last post by admin « Tue Jan 09, 2007 4:22 pm
Replies: 4
by lahaye » Tue Sep 19, 2006 2:04 am

4 Replies

6773 Views

Last post by admin
Tue Jan 09, 2007 4:22 pm
relaxation question of insulator

Last post by admin « Tue Jan 09, 2007 4:21 pm

by admin » Tue Jan 09, 2007 4:21 pm

0 Replies

4451 Views

Last post by admin
Tue Jan 09, 2007 4:21 pm
caculate work-function of cnt(carbon nanotube) need dipole correction?

Last post by admin « Tue Jan 09, 2007 3:57 pm
Replies: 1
by baoailin » Tue Jan 09, 2007 12:35 pm

1 Replies

4986 Views

Last post by admin
Tue Jan 09, 2007 3:57 pm
How could I get the orbital occupation information?

Last post by admin « Mon Jan 08, 2007 1:32 pm
Replies: 1
by sondon » Sat Jan 06, 2007 12:13 pm

1 Replies

5366 Views

Last post by admin
Mon Jan 08, 2007 1:32 pm
Question on STM image calculation

Last post by admin « Mon Jan 08, 2007 1:12 pm
Replies: 3
by jjhskang » Sat Dec 30, 2006 2:30 am

3 Replies

8289 Views

Last post by admin
Mon Jan 08, 2007 1:12 pm

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