Using VASP

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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

2178 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

2208 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

1667 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

2311 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

1425 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

23636 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

1908 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

2132 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

2844 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

9587 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

1610 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

1741 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

1892 Views

Last post by zhaohs.dft
Mon May 30, 2011 6:52 pm
Spin orbit using initial CHGCAR file from previoulsy converged spin-polarized calculation

Last post by chelman « Mon May 30, 2011 6:13 pm
Replies: 2
by chelman » Thu May 12, 2011 12:47 am

2 Replies

2544 Views

Last post by chelman
Mon May 30, 2011 6:13 pm
Au VdW parameters

Last post by ahromero « Mon May 30, 2011 4:11 pm
Replies: 2
by ahromero » Fri May 13, 2011 4:04 pm

2 Replies

2511 Views

Last post by ahromero
Mon May 30, 2011 4:11 pm
Wannier functions

Last post by yyrwater « Fri May 27, 2011 7:49 am
Replies: 4
by edurgun » Sat Apr 02, 2011 11:11 pm

4 Replies

3989 Views

Last post by yyrwater
Fri May 27, 2011 7:49 am
Elastic moduli for IBRION=8

Last post by admin « Thu May 26, 2011 4:59 pm
Replies: 1
by nkxirainbow » Fri May 20, 2011 6:18 am

1 Replies

2409 Views

Last post by admin
Thu May 26, 2011 4:59 pm
Finite temperature

Last post by admin « Thu May 26, 2011 4:52 pm
Replies: 1
by farzaneh » Sat May 21, 2011 11:10 pm

1 Replies

1810 Views

Last post by admin
Thu May 26, 2011 4:52 pm
B3LYP_Calculation_Procedure

Last post by admin « Thu May 26, 2011 4:47 pm
Replies: 1
by kmkumar » Tue May 24, 2011 12:29 pm

1 Replies

1556 Views

Last post by admin
Thu May 26, 2011 4:47 pm
The stress mapping

Last post by admin « Thu May 26, 2011 4:46 pm
Replies: 1
by yjwang » Tue May 24, 2011 11:38 am

1 Replies

1831 Views

Last post by admin
Thu May 26, 2011 4:46 pm

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