Using VASP

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How can I determine the reaction barrier after a NEB calculation.

Last post by admin « Tue Jun 13, 2006 8:09 am
Replies: 3
by pqyuan » Sun Jun 04, 2006 3:27 am

3 Replies

4695 Views

Last post by admin
Tue Jun 13, 2006 8:09 am
RPBE calculations

Last post by admin « Tue Jun 13, 2006 8:04 am
Replies: 3
by busnengo » Wed May 24, 2006 4:30 pm

3 Replies

8616 Views

Last post by admin
Tue Jun 13, 2006 8:04 am
lm-decomposed DOS

Last post by admin « Tue Jun 13, 2006 7:42 am
Replies: 1
by hwsheng » Mon Jun 12, 2006 9:53 pm

1 Replies

4412 Views

Last post by admin
Tue Jun 13, 2006 7:42 am
CHGCAR and Opendx

Last post by lahaye « Fri Jun 09, 2006 6:10 am
Replies: 4
by opvu » Wed May 10, 2006 10:23 am

4 Replies

7037 Views

Last post by lahaye
Fri Jun 09, 2006 6:10 am
RWIGS: don't get 'volume' line in OUTCAR !?!?

Last post by job « Wed Jun 07, 2006 10:25 am
Replies: 1
by lahaye » Tue Jun 06, 2006 2:04 am

1 Replies

3788 Views

Last post by job
Wed Jun 07, 2006 10:25 am
frequency calculations

Last post by mhyman « Mon Jun 05, 2006 1:46 am
Replies: 2
by mhyman » Mon May 22, 2006 8:12 pm

2 Replies

4316 Views

Last post by mhyman
Mon Jun 05, 2006 1:46 am
Magmom setup

Last post by admin « Thu Jun 01, 2006 2:23 pm
Replies: 1
by bruent » Thu Jun 01, 2006 8:17 am

1 Replies

3796 Views

Last post by admin
Thu Jun 01, 2006 2:23 pm
problem with relaxation

Last post by admin « Thu Jun 01, 2006 2:16 pm
Replies: 2
by Hanna » Fri May 26, 2006 1:36 pm

2 Replies

3988 Views

Last post by admin
Thu Jun 01, 2006 2:16 pm
From hands-on session: 2_8_fccNi_dos: don't understand DOSCAR file

Last post by forsdan « Thu Jun 01, 2006 1:20 pm
Replies: 1
by lahaye » Thu Jun 01, 2006 7:27 am

1 Replies

4061 Views

Last post by forsdan
Thu Jun 01, 2006 1:20 pm
Drawing the spin polarized bands

Last post by admin « Wed May 24, 2006 1:20 pm
Replies: 2
by hacret » Wed May 24, 2006 1:17 am

2 Replies

7523 Views

Last post by admin
Wed May 24, 2006 1:20 pm
which energy is correct?

Last post by Charles W. Bauschlicher « Tue May 23, 2006 10:30 pm
Replies: 5
by Charles W. Bauschlicher » Thu May 11, 2006 4:32 pm

5 Replies

6556 Views

Last post by Charles W. Bauschlicher
Tue May 23, 2006 10:30 pm
what is the energy reference of eigenvalues and potential?

Last post by admin « Tue May 23, 2006 2:40 pm
Replies: 1
by cpp6f » Mon May 08, 2006 3:46 am

1 Replies

4185 Views

Last post by admin
Tue May 23, 2006 2:40 pm
wavefunction format

Last post by admin « Tue May 23, 2006 2:27 pm
Replies: 1
by priya » Fri May 19, 2006 8:43 am

1 Replies

3732 Views

Last post by admin
Tue May 23, 2006 2:27 pm
Pressure unit

Last post by Tyx « Tue May 23, 2006 9:09 am
Replies: 1
by forsdan » Tue May 23, 2006 6:47 am

1 Replies

8006 Views

Last post by Tyx
Tue May 23, 2006 9:09 am
Can I trust this calculation?

Last post by Tyx « Fri May 19, 2006 1:05 pm
Replies: 2
by Tyx » Thu May 18, 2006 3:31 pm

2 Replies

4209 Views

Last post by Tyx
Fri May 19, 2006 1:05 pm
The Error in the relaxatioion of atom positions

Last post by admin « Thu May 18, 2006 2:49 pm
Replies: 1
by okuno » Tue May 16, 2006 9:50 am

1 Replies

3861 Views

Last post by admin
Thu May 18, 2006 2:49 pm
Can I extract electron probability distribution for a particular band and K value?

Last post by admin « Thu May 18, 2006 2:11 pm
Replies: 1
by lahaye » Mon May 15, 2006 6:32 am

1 Replies

3967 Views

Last post by admin
Thu May 18, 2006 2:11 pm
How can I calculate the appropriate RWIGS

Last post by admin « Thu May 18, 2006 1:58 pm
Replies: 1
by hehui » Wed May 10, 2006 3:06 am

1 Replies

3978 Views

Last post by admin
Thu May 18, 2006 1:58 pm
relativistic pseudo potential for gold

Last post by admin « Thu May 18, 2006 1:54 pm
Replies: 3
by davide ricci » Fri Mar 25, 2005 12:27 am

3 Replies

6592 Views

Last post by admin
Thu May 18, 2006 1:54 pm
Restricted movement

Last post by tjf « Mon May 15, 2006 1:46 pm
Replies: 6
by forsdan » Wed May 10, 2006 11:05 am

6 Replies

7325 Views

Last post by tjf
Mon May 15, 2006 1:46 pm

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