Using VASP

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Wavefunction coefficient (Cn(k+G)) and reciprocal lattice vectors (G)

Last post by sswt « Tue Jul 05, 2011 3:57 am
Replies: 1
by sswt » Wed Jun 29, 2011 4:50 am

1 Replies

2840 Views

Last post by sswt
Tue Jul 05, 2011 3:57 am
DOS of magnetic materials

Last post by mbtvasp « Mon Jul 04, 2011 8:56 pm
Replies: 2
by xffan » Tue Mar 27, 2007 8:43 am

2 Replies

3421 Views

Last post by mbtvasp
Mon Jul 04, 2011 8:56 pm
HSE06 bandstructure - what about ICHARG?

Last post by superyoyo « Mon Jul 04, 2011 8:35 am
Replies: 2
by giacomo giorgi » Tue Jun 28, 2011 6:30 am

2 Replies

19067 Views

Last post by superyoyo
Mon Jul 04, 2011 8:35 am
B3LYP functional error

Last post by animusfracto « Wed Jun 29, 2011 5:13 pm
Replies: 1
by kambiz » Mon Jun 20, 2011 7:50 am

1 Replies

2283 Views

Last post by animusfracto
Wed Jun 29, 2011 5:13 pm
sigma

Last post by apple « Mon Jun 27, 2011 11:33 pm
Replies: 2
by apple » Wed Jun 15, 2011 7:28 am

2 Replies

3785 Views

Last post by apple
Mon Jun 27, 2011 11:33 pm
Binding energy (convergence)

Last post by apple « Mon Jun 27, 2011 11:31 pm
Replies: 2
by apple » Fri Jun 24, 2011 8:21 pm

2 Replies

2424 Views

Last post by apple
Mon Jun 27, 2011 11:31 pm
Physics of LOCPOT

Last post by juhL « Mon Jun 27, 2011 4:20 pm
Replies: 9
by protonic » Mon Jan 31, 2011 10:28 am

9 Replies

15500 Views

Last post by juhL
Mon Jun 27, 2011 4:20 pm
relaxation calculations with NELECT set

Last post by tlchan « Sat Jun 25, 2011 5:44 pm
Replies: 1
by hanhan » Wed Jun 15, 2011 1:03 pm

1 Replies

2599 Views

Last post by tlchan
Sat Jun 25, 2011 5:44 pm
HSE optimization

Last post by zhantian « Wed Jun 22, 2011 9:30 pm
Replies: 2
by zhantian » Tue Jun 21, 2011 7:18 pm

2 Replies

3070 Views

Last post by zhantian
Wed Jun 22, 2011 9:30 pm
Convergence Problems with EuOPt Supercell

Last post by Danny « Wed Jun 22, 2011 3:44 pm
Replies: 1
by captainalright » Fri Jun 17, 2011 7:57 pm

1 Replies

2338 Views

Last post by Danny
Wed Jun 22, 2011 3:44 pm
Failure in GW0 calculations

Last post by dpj « Sun Jun 19, 2011 6:52 pm
Replies: 1
by giacomo giorgi » Thu Oct 15, 2009 2:59 am

1 Replies

2829 Views

Last post by dpj
Sun Jun 19, 2011 6:52 pm
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

3338 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

9630 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

3158 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

3279 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

2903 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

7254 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

3611 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

2926 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

2944 Views

Last post by tak
Thu Jun 09, 2011 6:14 pm

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