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Charged cluster optimization problem

Last post by Vlad « Fri Aug 04, 2006 2:06 pm
Replies: 2
by Vlad » Fri Aug 04, 2006 6:42 am

2 Replies

5817 Views

Last post by Vlad
Fri Aug 04, 2006 2:06 pm
How to calculate the charge density of spin-up electrons?

Last post by admin « Fri Aug 04, 2006 1:10 pm
Replies: 1
by MDrizzle » Wed Aug 02, 2006 6:33 pm

1 Replies

5054 Views

Last post by admin
Fri Aug 04, 2006 1:10 pm
How to calculate the total energy of bulk Ni in the paramagnetic state?

Last post by admin « Tue Aug 01, 2006 1:52 pm
Replies: 1
by hlzya » Mon Jul 31, 2006 7:28 am

1 Replies

5198 Views

Last post by admin
Tue Aug 01, 2006 1:52 pm
A strange problem!!!

Last post by admin « Tue Aug 01, 2006 1:06 pm
Replies: 1
by zhuanghl » Mon Jul 31, 2006 5:28 am

1 Replies

4895 Views

Last post by admin
Tue Aug 01, 2006 1:06 pm
Energy calculation in the presence of an external electric field

Last post by Sharani « Mon Jul 24, 2006 3:28 pm
Replies: 2
by Sharani » Fri Jul 21, 2006 8:52 pm

2 Replies

6742 Views

Last post by Sharani
Mon Jul 24, 2006 3:28 pm
negative charge density values

Last post by pmignon « Mon Jul 24, 2006 2:10 pm
Replies: 3
by pmignon » Mon Jul 03, 2006 11:36 am

3 Replies

7327 Views

Last post by pmignon
Mon Jul 24, 2006 2:10 pm
MAGMOM and afm

Last post by admin « Mon Jul 24, 2006 11:38 am
Replies: 1
by Tyx » Sun Jul 23, 2006 2:31 am

1 Replies

5231 Views

Last post by admin
Mon Jul 24, 2006 11:38 am
How set DIPOL for the case Berry phase calculation

Last post by okuno « Mon Jul 24, 2006 9:21 am
Replies: 2
by okuno » Fri Jul 21, 2006 4:19 am

2 Replies

7437 Views

Last post by okuno
Mon Jul 24, 2006 9:21 am
Accurate DOS and Band-structure calculations

Last post by admin « Fri Jul 21, 2006 8:14 am
Replies: 3
by bth20 » Wed Jul 12, 2006 12:21 am

3 Replies

8276 Views

Last post by admin
Fri Jul 21, 2006 8:14 am
restart NEB jobs

Last post by admin « Fri Jul 21, 2006 8:07 am
Replies: 1
by hu007 » Fri Jul 21, 2006 5:31 am

1 Replies

5706 Views

Last post by admin
Fri Jul 21, 2006 8:07 am
setting RWIGS for a slab with vacuum

Last post by admin « Fri Jul 21, 2006 8:02 am
Replies: 1
by rpnabar » Wed Jul 19, 2006 1:53 pm

1 Replies

5615 Views

Last post by admin
Fri Jul 21, 2006 8:02 am
charge

Last post by admin « Thu Jul 20, 2006 10:03 am
Replies: 1
by acharyachethan » Wed Jul 19, 2006 10:07 pm

1 Replies

4865 Views

Last post by admin
Thu Jul 20, 2006 10:03 am
default values of LDAUU and LDAUJ in LDA+U method?

Last post by pankajnerikar « Wed Jul 19, 2006 5:20 pm
Replies: 2
by gabral » Sat Dec 10, 2005 10:50 am

2 Replies

8180 Views

Last post by pankajnerikar
Wed Jul 19, 2006 5:20 pm
DOSCAR empty?

Last post by admin « Wed Jul 19, 2006 9:26 am
Replies: 8
by rpnabar » Fri Jul 14, 2006 6:06 pm

8 Replies

15045 Views

Last post by admin
Wed Jul 19, 2006 9:26 am
PROCAR file for LSORBIT=.true.

Last post by admin « Tue Jul 18, 2006 10:42 am
Replies: 1
by leegeunsik » Tue Jul 18, 2006 6:04 am

1 Replies

5844 Views

Last post by admin
Tue Jul 18, 2006 10:42 am
electronic surface states of Si(111)-7x7

Last post by leegeunsik « Mon Jul 17, 2006 5:58 am
Replies: 2
by leegeunsik » Mon Jul 10, 2006 5:39 am

2 Replies

6539 Views

Last post by leegeunsik
Mon Jul 17, 2006 5:58 am
Relaxation of metals: what to do with entropy term?

Last post by admin « Fri Jul 14, 2006 11:57 am
Replies: 1
by lahaye » Fri Jul 14, 2006 4:00 am

1 Replies

5212 Views

Last post by admin
Fri Jul 14, 2006 11:57 am
sample input for O2/O

Last post by Charles W. Bauschlicher « Thu Jul 13, 2006 9:14 pm
Replies: 2
by Charles W. Bauschlicher » Wed Jul 12, 2006 7:37 pm

2 Replies

6721 Views

Last post by Charles W. Bauschlicher
Thu Jul 13, 2006 9:14 pm
unit cell relaxation ISIF=3

Last post by admin « Wed Jul 12, 2006 11:06 am
Replies: 2
by rpnabar » Tue Jul 11, 2006 4:52 pm

2 Replies

11038 Views

Last post by admin
Wed Jul 12, 2006 11:06 am
SPIN polarized calculation

Last post by baki « Wed Jul 12, 2006 10:52 am
Replies: 3
by baki » Wed Jul 05, 2006 12:00 pm

3 Replies

7565 Views

Last post by baki
Wed Jul 12, 2006 10:52 am

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