Using VASP

Moderators: Global Moderator, Moderator

New Topic

5828 topics

Page 242 of 292
- Jump to page:
Previous
1
…
240
241
242
243
244
…
292
Next

Topics

Replies

Views

Last post

after the NEB calculation, how to determine the value of reaction coordinate?

Last post by tracy « Thu May 21, 2009 2:20 am
Replies: 1
by tracy » Mon May 11, 2009 10:05 pm

1 Replies

4347 Views

Last post by tracy
Thu May 21, 2009 2:20 am
how to relax cell under specific pressure

Last post by linglin « Wed May 20, 2009 1:02 pm
Replies: 5
by linglin » Wed May 20, 2009 9:00 am

5 Replies

8257 Views

Last post by linglin
Wed May 20, 2009 1:02 pm
How to choose smearing method

Last post by yuxiao_zihan « Tue May 19, 2009 10:12 am
Replies: 1
by yuxiao_zihan » Wed Apr 22, 2009 8:21 pm

1 Replies

5807 Views

Last post by yuxiao_zihan
Tue May 19, 2009 10:12 am
Electron occupation above Fermi level

Last post by giacomo giorgi « Mon May 18, 2009 2:43 am
Replies: 1
by mhyman » Fri May 15, 2009 2:38 pm

1 Replies

4004 Views

Last post by giacomo giorgi
Mon May 18, 2009 2:43 am
how to calulate dos of molecular

Last post by panda « Sun May 17, 2009 7:04 pm
Replies: 4
by crazylili » Tue Apr 28, 2009 2:32 am

4 Replies

5603 Views

Last post by panda
Sun May 17, 2009 7:04 pm
optimization of the surface-dye complex

Last post by Danny « Tue May 12, 2009 1:23 am
Replies: 2
by imsam100 » Thu Apr 23, 2009 9:49 am

2 Replies

4841 Views

Last post by Danny
Tue May 12, 2009 1:23 am
convergence problem with single atoms in a cell

Last post by Danny « Tue May 12, 2009 12:56 am
Replies: 5
by Danny » Thu Apr 30, 2009 8:29 pm

5 Replies

6264 Views

Last post by Danny
Tue May 12, 2009 12:56 am
How to calculate the occupation number of the electrons?

Last post by jlrch « Sat May 09, 2009 1:44 am
Replies: 2
by joannase » Thu Apr 23, 2009 1:29 pm

2 Replies

6225 Views

Last post by jlrch
Sat May 09, 2009 1:44 am
SURFACE OXIDE CALCULATIONS - IDIPOL ?

Last post by panda « Sun May 03, 2009 12:14 am
Replies: 1
by jelenajelic » Fri Apr 17, 2009 7:58 am

1 Replies

4069 Views

Last post by panda
Sun May 03, 2009 12:14 am
How do I confirm that the Molecular dynamics run right or wrong?

Last post by panda « Fri May 01, 2009 7:13 pm
Replies: 2
by utpalsarkar » Tue Apr 28, 2009 7:50 am

2 Replies

4435 Views

Last post by panda
Fri May 01, 2009 7:13 pm
what is the appropriate convergence criterium for CI-NEB calculations?

Last post by tracy « Fri May 01, 2009 3:28 pm
Replies: 5
by tracy » Mon Apr 20, 2009 10:34 pm

5 Replies

11953 Views

Last post by tracy
Fri May 01, 2009 3:28 pm
how to calculate thermodynamics properties of mixture using vasp simulation results

Last post by lqzhang « Tue Apr 28, 2009 3:24 pm
Replies: 1
by lqzhang » Sat Apr 11, 2009 9:06 pm

1 Replies

4089 Views

Last post by lqzhang
Tue Apr 28, 2009 3:24 pm
Problem with the bands calculation

Last post by PSorokin « Mon Apr 27, 2009 9:55 am
Replies: 1
by PSorokin » Fri Apr 24, 2009 9:44 am

1 Replies

4544 Views

Last post by PSorokin
Mon Apr 27, 2009 9:55 am
Orbital symmetry in band structure

Last post by hra « Fri Apr 24, 2009 5:02 am
Replies: 2
by physicalattraction » Wed Apr 15, 2009 7:00 am

2 Replies

4867 Views

Last post by hra
Fri Apr 24, 2009 5:02 am
How can I get the Bloch wavefunction?

Last post by panda « Thu Apr 23, 2009 4:13 pm
Replies: 2
by hehui » Tue May 22, 2007 12:55 am

2 Replies

4936 Views

Last post by panda
Thu Apr 23, 2009 4:13 pm
LAECHG and CHGCAR

Last post by Franky « Thu Apr 23, 2009 10:25 am
Replies: 1
by Franky » Wed Apr 22, 2009 5:17 pm

1 Replies

4919 Views

Last post by Franky
Thu Apr 23, 2009 10:25 am
Constructing POSCAR and ideal INCAR for POLYMERS

Last post by ey « Fri Apr 17, 2009 8:39 am
Replies: 2
by ey » Thu Mar 26, 2009 3:06 pm

2 Replies

4697 Views

Last post by ey
Fri Apr 17, 2009 8:39 am
formation energy calculation in supercell Fe31CrC (or Fe31NiC)

Last post by tracy « Thu Apr 16, 2009 1:49 pm
Replies: 2
by tracy » Sun Apr 12, 2009 3:56 am

2 Replies

5860 Views

Last post by tracy
Thu Apr 16, 2009 1:49 pm
NEUTRAL & CHARGE DEFECTS

Last post by hra « Tue Apr 14, 2009 3:35 pm
Replies: 4
by giacomo giorgi » Fri Mar 13, 2009 10:04 am

4 Replies

15898 Views

Last post by hra
Tue Apr 14, 2009 3:35 pm
magnetic moment

Last post by Isha « Tue Apr 14, 2009 9:37 am
Replies: 2
by Isha » Mon Apr 06, 2009 12:28 pm

2 Replies

4501 Views

Last post by Isha
Tue Apr 14, 2009 9:37 am

New Topic

5828 topics

Page 242 of 292
- Jump to page:
Previous
1
…
240
241
242
243
244
…
292
Next

Return to Board Index

Forum permissions

You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum