Using VASP

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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

9309 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

8824 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

6303 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

8100 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

20337 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

7343 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

7877 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

6825 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

6819 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

6536 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

8907 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

9679 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

6867 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

9429 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

10826 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

7381 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

7252 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

6480 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

10164 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

19162 Views

Last post by admin
Wed Jul 19, 2006 9:26 am

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