Using VASP

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SURFACE CONSTRUCTION

Last post by konglt « Fri Aug 11, 2006 6:29 pm
Replies: 2
by bandy » Thu Aug 10, 2006 6:01 pm

2 Replies

3804 Views

Last post by konglt
Fri Aug 11, 2006 6:29 pm
bulk modulus

Last post by wdv « Thu Aug 10, 2006 4:43 pm
Replies: 1
by loschen » Mon Aug 07, 2006 2:54 pm

1 Replies

3713 Views

Last post by wdv
Thu Aug 10, 2006 4:43 pm
Vibration calculation - Increased computer time

Last post by tjf « Thu Aug 10, 2006 12:32 pm
Replies: 3
by forsdan » Wed Aug 09, 2006 8:01 am

3 Replies

4039 Views

Last post by tjf
Thu Aug 10, 2006 12:32 pm
Dipole correction and forces

Last post by admin « Thu Aug 10, 2006 11:07 am
Replies: 1
by Vlad » Tue Aug 08, 2006 5:36 pm

1 Replies

3597 Views

Last post by admin
Thu Aug 10, 2006 11:07 am
Question on total energy of free atom.

Last post by admin « Thu Aug 10, 2006 10:53 am
Replies: 4
by lahaye » Mon Aug 07, 2006 5:09 am

4 Replies

4825 Views

Last post by admin
Thu Aug 10, 2006 10:53 am
SCF convergence

Last post by admin « Thu Aug 10, 2006 9:44 am
Replies: 3
by neeti » Tue Aug 01, 2006 3:20 pm

3 Replies

4874 Views

Last post by admin
Thu Aug 10, 2006 9:44 am
What is the direction of the external electric field?

Last post by admin « Tue Aug 08, 2006 1:57 pm
Replies: 2
by Sharani » Mon Aug 07, 2006 4:48 pm

2 Replies

4701 Views

Last post by admin
Tue Aug 08, 2006 1:57 pm
about band structure

Last post by admin « Tue Aug 08, 2006 1:54 pm
Replies: 1
by hehui » Tue Aug 08, 2006 12:27 am

1 Replies

3364 Views

Last post by admin
Tue Aug 08, 2006 1:54 pm
Calculation of Dipole Moment

Last post by bandy « Tue Aug 08, 2006 5:28 am
Replies: 1
by Sharani » Wed Aug 02, 2006 2:35 pm

1 Replies

4222 Views

Last post by bandy
Tue Aug 08, 2006 5:28 am
How to calculate accurate binding energy between atom and large system?

Last post by tjf « Mon Aug 07, 2006 9:48 am
Replies: 9
by lahaye » Fri Aug 04, 2006 6:20 am

9 Replies

10695 Views

Last post by tjf
Mon Aug 07, 2006 9:48 am
about free energy

Last post by admin « Mon Aug 07, 2006 9:08 am
Replies: 1
by hehui » Mon Aug 07, 2006 6:49 am

1 Replies

4263 Views

Last post by admin
Mon Aug 07, 2006 9:08 am
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

3790 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

3361 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

3522 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

3304 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

4390 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

4656 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

3541 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

5415 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

5579 Views

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

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