Using VASP

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IBRION=2

Last post by tjf « Sun Jan 22, 2006 12:26 pm
Replies: 5
by fabella » Thu Jan 19, 2006 6:16 pm

5 Replies

11168 Views

Last post by tjf
Sun Jan 22, 2006 12:26 pm
About"WARNING: wrap around errors must be expected"

Last post by Tyx « Fri Jan 20, 2006 11:48 am
Replies: 3
by zhuanghl » Tue Jan 03, 2006 9:31 am

3 Replies

12531 Views

Last post by Tyx
Fri Jan 20, 2006 11:48 am
SIGMA effect on the total energy

Last post by admin « Wed Jan 18, 2006 2:42 pm
Replies: 1
by zhuanghl » Wed Jan 11, 2006 1:15 pm

1 Replies

6637 Views

Last post by admin
Wed Jan 18, 2006 2:42 pm
calcs on 4f-transition metals

Last post by admin « Wed Jan 18, 2006 10:52 am
Replies: 1
by Tiger-paw » Tue Jan 17, 2006 11:16 pm

1 Replies

5421 Views

Last post by admin
Wed Jan 18, 2006 10:52 am
about "external pressure"

Last post by admin « Tue Jan 17, 2006 11:29 am
Replies: 1
by zhuanghl » Sun Jan 01, 2006 9:04 am

1 Replies

6068 Views

Last post by admin
Tue Jan 17, 2006 11:29 am
What does it mean?

Last post by admin « Mon Jan 16, 2006 1:45 pm
Replies: 1
by zhuanghl » Thu Jan 12, 2006 12:38 pm

1 Replies

5293 Views

Last post by admin
Mon Jan 16, 2006 1:45 pm
magnetization density of overlapping atoms calculated

Last post by admin « Mon Jan 16, 2006 1:21 pm
Replies: 1
by hyon-jee » Fri Jan 13, 2006 12:55 am

1 Replies

7077 Views

Last post by admin
Mon Jan 16, 2006 1:21 pm
No convergence with Pr

Last post by tjf « Thu Jan 12, 2006 11:06 am
Replies: 1
by tjf » Tue Jan 10, 2006 3:19 pm

1 Replies

5659 Views

Last post by tjf
Thu Jan 12, 2006 11:06 am
Real space projector?

Last post by fabella « Tue Jan 10, 2006 5:15 pm
Replies: 2
by fabella » Mon Jan 09, 2006 10:03 pm

2 Replies

7391 Views

Last post by fabella
Tue Jan 10, 2006 5:15 pm
Dealing with the unconverged problem

Last post by admin « Tue Jan 10, 2006 10:15 am
Replies: 2
by zhuanghl » Fri Jan 06, 2006 6:25 pm

2 Replies

7805 Views

Last post by admin
Tue Jan 10, 2006 10:15 am
Meta GGA

Last post by admin « Tue Jan 10, 2006 8:34 am
Replies: 1
by bruent » Mon Jan 09, 2006 7:10 am

1 Replies

6379 Views

Last post by admin
Tue Jan 10, 2006 8:34 am
Where to find a complete list of supported tags

Last post by wdv « Fri Jan 06, 2006 7:37 pm
Replies: 2
by wdv » Thu Jan 05, 2006 9:59 pm

2 Replies

7160 Views

Last post by wdv
Fri Jan 06, 2006 7:37 pm
Relationship between mixing parameter and total energy

Last post by Veronika « Mon Jan 02, 2006 3:19 pm
Replies: 1
by zhuanghl » Mon Jan 02, 2006 9:49 am

1 Replies

5906 Views

Last post by Veronika
Mon Jan 02, 2006 3:19 pm
Specifying Unit Cell in POSTCAR

Last post by Veronika « Mon Jan 02, 2006 3:16 pm
Replies: 1
by Rad Balu » Wed Dec 28, 2005 2:09 pm

1 Replies

6252 Views

Last post by Veronika
Mon Jan 02, 2006 3:16 pm
Handling f electrons

Last post by admin « Tue Dec 20, 2005 8:44 am
Replies: 2
by tjf » Sat Dec 17, 2005 9:21 pm

2 Replies

8433 Views

Last post by admin
Tue Dec 20, 2005 8:44 am
Visualizing charge-density differencies

Last post by Amy « Sun Dec 18, 2005 6:18 am
Replies: 3
by pabi » Mon Dec 05, 2005 1:53 pm

3 Replies

10092 Views

Last post by Amy
Sun Dec 18, 2005 6:18 am
calculate PARCHG, erro reading WAVCAR

Last post by bossten « Fri Dec 16, 2005 3:13 pm
Replies: 4
by bossten » Mon Dec 12, 2005 2:34 am

4 Replies

11478 Views

Last post by bossten
Fri Dec 16, 2005 3:13 pm
How can I set constant pressure in VASP?

Last post by gabral « Tue Dec 13, 2005 7:52 am
Replies: 1
by pga » Mon Dec 12, 2005 6:52 pm

1 Replies

6667 Views

Last post by gabral
Tue Dec 13, 2005 7:52 am
questions about ISYM-tag in spin-orbital coupling case

Last post by dxs571 « Sun Dec 11, 2005 1:22 pm
Replies: 2
by dxs571 » Sun Dec 04, 2005 2:54 am

2 Replies

8953 Views

Last post by dxs571
Sun Dec 11, 2005 1:22 pm
Simulated Annealing

Last post by admin « Tue Dec 06, 2005 11:24 am
Replies: 1
by arijit » Sat Dec 03, 2005 11:51 am

1 Replies

8248 Views

Last post by admin
Tue Dec 06, 2005 11:24 am

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