Using VASP

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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

3511 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

2180 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

15035 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

2418 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

2834 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

2135 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

2623 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

3119 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

9287 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

2939 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

2929 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

2693 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

6937 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

3393 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

2693 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

2738 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

2070 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

2855 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

1837 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

25375 Views

Last post by juhL
Wed Jun 08, 2011 12:49 pm

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