Using VASP

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B3LYP functional

Last post by kambiz « Sat Jun 18, 2011 1:39 pm
Replies: 3
by kambiz » Fri Jun 17, 2011 9:04 am

3 Replies

4149 Views

Last post by kambiz
Sat Jun 18, 2011 1:39 pm
PARCHG - band decomposed charge density (spin dependent)

Last post by bernstei « Thu Jun 16, 2011 5:37 pm
Replies: 4
by denis » Wed Aug 17, 2005 8:36 pm

4 Replies

10608 Views

Last post by bernstei
Thu Jun 16, 2011 5:37 pm
PBE Sm + LAPACK: Routine ZPOTRF failed! 52

Last post by Danny « Thu Jun 16, 2011 1:14 pm
Replies: 2
by Danny » Mon Jun 06, 2011 12:01 am

2 Replies

3866 Views

Last post by Danny
Thu Jun 16, 2011 1:14 pm
About the potential

Last post by ider « Tue Jun 14, 2011 6:33 pm
Replies: 2
by MDrizzle » Wed Nov 02, 2005 7:44 am

2 Replies

3947 Views

Last post by ider
Tue Jun 14, 2011 6:33 pm
How to creat my own psudopotential file?

Last post by ider « Tue Jun 14, 2011 6:31 pm
Replies: 2
by KurtG » Tue Apr 13, 2010 2:20 am

2 Replies

3634 Views

Last post by ider
Tue Jun 14, 2011 6:31 pm
HSE DOS convergence problem

Last post by kirby « Tue Jun 14, 2011 7:16 am
Replies: 5
by apple » Thu Oct 07, 2010 5:00 pm

5 Replies

8499 Views

Last post by kirby
Tue Jun 14, 2011 7:16 am
Linear Response Stops After 1st Degree of Freedom

Last post by yogurt « Mon Jun 13, 2011 6:59 pm
Replies: 2
by arunima » Mon Nov 15, 2010 5:43 pm

2 Replies

4370 Views

Last post by yogurt
Mon Jun 13, 2011 6:59 pm
core level shift

Last post by rashmi « Mon Jun 13, 2011 3:42 pm
Replies: 2
by rashmi » Wed Jun 08, 2011 4:59 pm

2 Replies

3641 Views

Last post by rashmi
Mon Jun 13, 2011 3:42 pm
Energy calculation instability for hcp Co(0001) surface

Last post by tak « Thu Jun 09, 2011 6:14 pm
Replies: 2
by tak » Fri Jun 03, 2011 12:25 am

2 Replies

3635 Views

Last post by tak
Thu Jun 09, 2011 6:14 pm
Which WAVECAR to use for band decomposed charge density?

Last post by admin « Thu Jun 09, 2011 2:20 pm
Replies: 1
by kzhuo3 » Wed Jun 08, 2011 7:41 am

1 Replies

2886 Views

Last post by admin
Thu Jun 09, 2011 2:20 pm
NEB calculation, how to know when it is completed.

Last post by sigi14 « Thu Jun 09, 2011 11:03 am
Replies: 2
by sigi14 » Wed Jun 08, 2011 5:42 pm

2 Replies

4061 Views

Last post by sigi14
Thu Jun 09, 2011 11:03 am
how to chose the energy in OUTCAR?

Last post by juhL « Wed Jun 08, 2011 4:02 pm
Replies: 1
by dyc_2008 » Wed Jun 08, 2011 2:51 pm

1 Replies

2609 Views

Last post by juhL
Wed Jun 08, 2011 4:02 pm
Contribution to the total Energy in VASP

Last post by juhL « Wed Jun 08, 2011 12:49 pm
Replies: 11
by florent.boucher » Mon Jul 11, 2005 4:06 pm

11 Replies

29943 Views

Last post by juhL
Wed Jun 08, 2011 12:49 pm
Workfunction of compound slab

Last post by tlchan « Tue Jun 07, 2011 6:07 pm
Replies: 1
by qql_2011 » Thu Jun 02, 2011 3:19 pm

1 Replies

3220 Views

Last post by tlchan
Tue Jun 07, 2011 6:07 pm
Newbie question: calculated bandgap of Si is not correct

Last post by qql_2011 « Sun Jun 05, 2011 4:53 am
Replies: 2
by qql_2011 » Sat Jun 04, 2011 2:16 pm

2 Replies

3720 Views

Last post by qql_2011
Sun Jun 05, 2011 4:53 am
Manganese in AFM fcc configuration

Last post by forsdan « Sat Jun 04, 2011 11:39 am
Replies: 3
by giacomo giorgi » Fri Jun 03, 2011 12:42 pm

3 Replies

4692 Views

Last post by forsdan
Sat Jun 04, 2011 11:39 am
B3LYP Calculations

Last post by emily.t « Thu Jun 02, 2011 8:55 pm
Replies: 9
by Mahlaga » Mon Jul 20, 2009 9:33 am

9 Replies

12819 Views

Last post by emily.t
Thu Jun 02, 2011 8:55 pm
magnetization from Self consisent and from non self consistent calculation

Last post by admin « Tue May 31, 2011 7:05 pm
Replies: 1
by giacomo giorgi » Mon May 30, 2011 2:37 pm

1 Replies

2855 Views

Last post by admin
Tue May 31, 2011 7:05 pm
How to set INCAR to distinguish Mn3+ and Mn4+ in the same system?

Last post by kambiz « Tue May 31, 2011 9:51 am
Replies: 1
by tssunrise » Fri May 27, 2011 4:59 am

1 Replies

3018 Views

Last post by kambiz
Tue May 31, 2011 9:51 am
Obtain the atomic orbital contribution to HOMO at special k point.

Last post by zhaohs.dft « Mon May 30, 2011 6:52 pm
Replies: 2
by zhaohs.dft » Mon May 30, 2011 12:46 pm

2 Replies

3481 Views

Last post by zhaohs.dft
Mon May 30, 2011 6:52 pm

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