Using VASP

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Negative and local-maximum charge in OUTCAR file for small and big RWIGS radius respectively

Last post by ledssiul « Mon Jun 14, 2010 10:27 am
Replies: 2
by ledssiul » Tue Jun 01, 2010 6:49 pm

2 Replies

1762 Views

Last post by ledssiul
Mon Jun 14, 2010 10:27 am
setting the total magnetic moment

Last post by alex « Thu Jun 10, 2010 1:15 pm
Replies: 4
by Danny » Wed Jun 09, 2010 3:14 pm

4 Replies

2979 Views

Last post by alex
Thu Jun 10, 2010 1:15 pm
H2 molecule orbitals

Last post by superyoyo « Tue Jun 08, 2010 11:53 am
Replies: 2
by superyoyo » Sat Jun 05, 2010 11:41 am

2 Replies

2326 Views

Last post by superyoyo
Tue Jun 08, 2010 11:53 am
electric field and the total system energy

Last post by tholme « Tue Jun 08, 2010 1:31 am
Replies: 1
by tholme » Mon May 17, 2010 7:58 pm

1 Replies

2129 Views

Last post by tholme
Tue Jun 08, 2010 1:31 am
How do I calculate the atomic orbital energy using Vasp?

Last post by panda « Mon Jun 07, 2010 4:37 pm
Replies: 4
by zzhlax » Wed Jun 02, 2010 1:16 am

4 Replies

2451 Views

Last post by panda
Mon Jun 07, 2010 4:37 pm
nupdown

Last post by cpopa « Fri Jun 04, 2010 11:28 am
Replies: 2
by cpopa » Thu Jun 03, 2010 9:35 am

2 Replies

2610 Views

Last post by cpopa
Fri Jun 04, 2010 11:28 am
Phonon density of states

Last post by forsdan « Fri Jun 04, 2010 7:55 am
Replies: 10
by Danny » Wed Apr 14, 2010 1:43 pm

10 Replies

9475 Views

Last post by forsdan
Fri Jun 04, 2010 7:55 am
How to incorporate Atomic Site Occupancy ?

Last post by forsdan « Thu Jun 03, 2010 6:11 pm
Replies: 1
by Phani Kanth » Thu Jun 03, 2010 10:15 am

1 Replies

2124 Views

Last post by forsdan
Thu Jun 03, 2010 6:11 pm
why does the density of states look so spiky?

Last post by riche « Tue Jun 01, 2010 4:49 pm
Replies: 3
by riche » Fri May 28, 2010 11:15 am

3 Replies

3923 Views

Last post by riche
Tue Jun 01, 2010 4:49 pm
About the GW computation

Last post by panda « Mon May 31, 2010 6:27 pm
Replies: 1
by VASP001 » Fri May 28, 2010 8:09 am

1 Replies

4555 Views

Last post by panda
Mon May 31, 2010 6:27 pm
Change Binary files to ASCII

Last post by admin « Fri May 28, 2010 3:16 pm
Replies: 6
by mamini » Tue May 18, 2010 1:48 pm

6 Replies

4203 Views

Last post by admin
Fri May 28, 2010 3:16 pm
how to extract the bands of surface states from the band structure plot?

Last post by forsdan « Fri May 28, 2010 12:49 pm
Replies: 6
by zzhlax » Mon May 24, 2010 3:09 pm

6 Replies

4300 Views

Last post by forsdan
Fri May 28, 2010 12:49 pm
Different results in DOSCAR file when NUPDOWN flag is used

Last post by ledssiul « Thu May 27, 2010 7:08 pm
Replies: 2
by ledssiul » Wed May 26, 2010 9:04 am

2 Replies

2457 Views

Last post by ledssiul
Thu May 27, 2010 7:08 pm
Hydrogen termination of Si(100)

Last post by Danny « Thu May 27, 2010 8:01 am
Replies: 5
by supreme_general » Wed May 26, 2010 8:02 am

5 Replies

3682 Views

Last post by Danny
Thu May 27, 2010 8:01 am
problem in HSE calculation!

Last post by fzcsydl « Wed May 26, 2010 10:59 pm
Replies: 2
by fzcsydl » Tue May 25, 2010 11:00 pm

2 Replies

2333 Views

Last post by fzcsydl
Wed May 26, 2010 10:59 pm
Surface Si(111) Hydrogen terminated + Molecule

Last post by Oscar_rp « Wed May 26, 2010 7:44 pm
Replies: 2
by Oscar_rp » Wed May 26, 2010 9:09 am

2 Replies

1944 Views

Last post by Oscar_rp
Wed May 26, 2010 7:44 pm
negative fermi energy- surface calculations

Last post by forsdan « Wed May 26, 2010 5:22 pm
Replies: 5
by kamala » Fri May 21, 2010 7:45 am

5 Replies

3916 Views

Last post by forsdan
Wed May 26, 2010 5:22 pm
Problems with GaAs bandgap with HSE hybrid functional (VASP 5.2)

Last post by dhfphysics « Wed May 26, 2010 3:20 am
Replies: 1
by Eugene » Mon Jul 27, 2009 7:44 pm

1 Replies

5243 Views

Last post by dhfphysics
Wed May 26, 2010 3:20 am
Magnetic anisotropy energy of bulk Cobalt

Last post by vasp16888 « Tue May 25, 2010 9:24 pm
Replies: 3
by prasen » Mon Mar 15, 2010 6:08 am

3 Replies

4117 Views

Last post by vasp16888
Tue May 25, 2010 9:24 pm
About the calculation of magnetic anistropies energy

Last post by vasp16888 « Tue May 25, 2010 6:32 pm
Replies: 5
by okuno » Fri Oct 17, 2008 1:35 pm

5 Replies

7319 Views

Last post by vasp16888
Tue May 25, 2010 6:32 pm

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