Using VASP

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energy-volume minimisation

Last post by admin « Tue Jun 13, 2006 1:40 pm
Replies: 1
by Shreevant » Mon Jun 12, 2006 8:56 am

1 Replies

6634 Views

Last post by admin
Tue Jun 13, 2006 1:40 pm
cluster calculation - forces

Last post by admin « Tue Jun 13, 2006 1:30 pm
Replies: 1
by AuD » Fri Jun 09, 2006 10:25 pm

1 Replies

7463 Views

Last post by admin
Tue Jun 13, 2006 1:30 pm
MD

Last post by admin « Tue Jun 13, 2006 8:13 am
Replies: 1
by acharyachethan » Thu Jun 08, 2006 4:31 pm

1 Replies

6710 Views

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

9454 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

13190 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

7349 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

12223 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

7296 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

8399 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

6876 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

7781 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

7326 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

11840 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

13063 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

8188 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

6680 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

11192 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

8224 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

7242 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

7212 Views

Last post by admin
Thu May 18, 2006 2:11 pm

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