Using VASP

Moderators: Global Moderator, Moderator

New Topic

5318 topics

Page 217 of 266
- Jump to page:
Previous
1
…
215
216
217
218
219
…
266
Next

Topics

Replies

Views

Last post

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

5538 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

1735 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

2024 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

1882 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

2262 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

1931 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

1758 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

3008 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

10328 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

1564 Views

Last post by Isha
Tue Apr 14, 2009 9:37 am
internal error in subroutine LATTYP

Last post by admin « Mon Apr 13, 2009 4:50 pm
Replies: 1
by yunfan » Mon Apr 13, 2009 2:27 am

1 Replies

2768 Views

Last post by admin
Mon Apr 13, 2009 4:50 pm
how accurately can VASP calculate the cohesive energy of Diamond and graphite?

Last post by tracy « Sun Apr 12, 2009 2:56 am
Replies: 2
by tracy » Mon Apr 06, 2009 7:24 pm

2 Replies

4019 Views

Last post by tracy
Sun Apr 12, 2009 2:56 am
"LAPACK: Routine ZPOTRF failed" error occurred in VASP CI-NEB calculation.

Last post by tracy « Sun Apr 12, 2009 2:53 am
Replies: 4
by tracy » Mon Apr 06, 2009 9:15 pm

4 Replies

3384 Views

Last post by tracy
Sun Apr 12, 2009 2:53 am
integrating the partial DOS

Last post by hra « Fri Apr 10, 2009 5:16 am
Replies: 2
by rgc » Mon Feb 16, 2009 3:19 pm

2 Replies

3993 Views

Last post by hra
Fri Apr 10, 2009 5:16 am
RWIGS value for magnetic Fe

Last post by hra « Fri Apr 10, 2009 4:51 am
Replies: 1
by hcchoi » Tue Apr 07, 2009 4:47 am

1 Replies

1825 Views

Last post by hra
Fri Apr 10, 2009 4:51 am
Is there anybody who calculated graphite with VASP?

Last post by tracy « Mon Apr 06, 2009 3:43 pm
Replies: 2
by tracy » Wed Apr 01, 2009 9:17 pm

2 Replies

2201 Views

Last post by tracy
Mon Apr 06, 2009 3:43 pm
error: No initial positions read in

Last post by acao « Mon Apr 06, 2009 12:15 pm
Replies: 2
by acao » Mon Apr 06, 2009 4:46 am

2 Replies

4043 Views

Last post by acao
Mon Apr 06, 2009 12:15 pm
Weird occupation numbers

Last post by jlrch « Fri Apr 03, 2009 5:15 pm
Replies: 2
by jlrch » Fri Mar 27, 2009 3:52 pm

2 Replies

1807 Views

Last post by jlrch
Fri Apr 03, 2009 5:15 pm
Spin Polarization & Bond Breaking/Forming

Last post by d-farrell2 « Wed Apr 01, 2009 5:55 pm
Replies: 3
by d-farrell2 » Sat Feb 07, 2009 3:27 pm

3 Replies

3951 Views

Last post by d-farrell2
Wed Apr 01, 2009 5:55 pm
How can I make PROOUT file in vasp 4.6?

Last post by admin « Tue Mar 31, 2009 4:34 pm
Replies: 1
by byhill » Wed Mar 25, 2009 2:56 am

1 Replies

1672 Views

Last post by admin
Tue Mar 31, 2009 4:34 pm

New Topic

5318 topics

Page 217 of 266
- Jump to page:
Previous
1
…
215
216
217
218
219
…
266
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