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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

7596 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

6741 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

5230 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

7494 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

4794 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

5436 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

5864 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

8983 Views

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

Last post by admin « Thu Jan 04, 2007 3:47 pm
Replies: 4
by shellingford » Tue Dec 26, 2006 6:44 pm

4 Replies

8783 Views

Last post by admin
Thu Jan 04, 2007 3:47 pm
How to calulcate the bandstructure for nanowires

Last post by tjf « Wed Jan 03, 2007 7:55 am
Replies: 4
by sagar5284 » Mon Aug 14, 2006 4:03 pm

4 Replies

8127 Views

Last post by tjf
Wed Jan 03, 2007 7:55 am
Band level filling has no sharp cut-off at Fermi energy !?

Last post by simly « Thu Dec 28, 2006 1:12 am
Replies: 2
by lahaye » Tue Nov 28, 2006 11:08 am

2 Replies

6099 Views

Last post by simly
Thu Dec 28, 2006 1:12 am
Step function

Last post by tjf « Thu Dec 28, 2006 12:58 am
Replies: 2
by mff7d » Thu Dec 21, 2006 8:39 pm

2 Replies

6020 Views

Last post by tjf
Thu Dec 28, 2006 12:58 am
external electric field

Last post by admin « Wed Dec 27, 2006 2:09 pm
Replies: 1
by gutk » Tue Dec 26, 2006 1:31 am

1 Replies

5252 Views

Last post by admin
Wed Dec 27, 2006 2:09 pm
work function and fermi energy

Last post by admin « Wed Dec 27, 2006 1:59 pm
Replies: 3
by simly » Wed Dec 20, 2006 3:28 am

3 Replies

8359 Views

Last post by admin
Wed Dec 27, 2006 1:59 pm
I don't understand Non-Collinear results

Last post by admin « Wed Dec 27, 2006 1:54 pm
Replies: 1
by lahaye » Fri Dec 22, 2006 10:53 am

1 Replies

6565 Views

Last post by admin
Wed Dec 27, 2006 1:54 pm
Units of magnetic moment on CHG file

Last post by admin « Wed Dec 27, 2006 1:42 pm
Replies: 1
by salva » Tue Dec 26, 2006 6:46 pm

1 Replies

6065 Views

Last post by admin
Wed Dec 27, 2006 1:42 pm
about CHGCAR file for the ISPIN=2 self-consistent static calculation ?

Last post by admin « Wed Dec 27, 2006 1:05 pm
Replies: 1
by vasp-newer » Wed Dec 27, 2006 5:02 am

1 Replies

6505 Views

Last post by admin
Wed Dec 27, 2006 1:05 pm
how to access to the vibrational frequency in the OUTCAR file

Last post by mramirez « Fri Dec 22, 2006 1:51 am
Replies: 4
by ouarda » Tue Nov 14, 2006 3:46 pm

4 Replies

9570 Views

Last post by mramirez
Fri Dec 22, 2006 1:51 am
Visiluazation of charge density with Matlab

Last post by graeme « Thu Dec 21, 2006 5:33 am
Replies: 2
by ouarda » Wed Dec 06, 2006 2:36 pm

2 Replies

7439 Views

Last post by graeme
Thu Dec 21, 2006 5:33 am
Platinum(111) surface. total energy calculation

Last post by neogien « Wed Dec 20, 2006 3:37 am
Replies: 2
by neogien » Thu Dec 14, 2006 2:30 pm

2 Replies

6766 Views

Last post by neogien
Wed Dec 20, 2006 3:37 am

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