Using VASP

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Why the optimized structure is different with those of literature ??

Last post by admin « Mon Dec 09, 2013 2:50 pm
Replies: 1
by ilmarekw » Mon Dec 02, 2013 3:51 pm

1 Replies

1925 Views

Last post by admin
Mon Dec 09, 2013 2:50 pm
Volume Optimization for tetragonal, rhombohedral and orthorhombic lattices

Last post by admin « Mon Dec 09, 2013 2:40 pm
Replies: 1
by poorvasingh » Fri Dec 06, 2013 8:28 pm

1 Replies

4012 Views

Last post by admin
Mon Dec 09, 2013 2:40 pm
sleazy optimization to save time

Last post by alex « Mon Dec 09, 2013 10:50 am
Replies: 6
by jasius » Thu Dec 05, 2013 2:52 pm

6 Replies

3857 Views

Last post by alex
Mon Dec 09, 2013 10:50 am
Relaxation of N2 molecule

Last post by karthik1124 « Fri Dec 06, 2013 10:53 pm
Replies: 2
by karthik1124 » Wed Dec 04, 2013 4:54 pm

2 Replies

3099 Views

Last post by karthik1124
Fri Dec 06, 2013 10:53 pm
Band structure and Dos calculations give different Fermi levels

Last post by admin « Fri Dec 06, 2013 3:42 pm
Replies: 1
by hosfa » Fri Dec 06, 2013 12:23 am

1 Replies

2330 Views

Last post by admin
Fri Dec 06, 2013 3:42 pm
Efficient NEB setup

Last post by duncand « Thu Dec 05, 2013 12:41 am
Replies: 2
by duncand » Wed Dec 04, 2013 1:52 am

2 Replies

3038 Views

Last post by duncand
Thu Dec 05, 2013 12:41 am
Relaxation of monoclinic WO3 with tilting

Last post by butt sb « Wed Dec 04, 2013 2:01 pm
Replies: 3
by wwwennie » Tue Nov 19, 2013 10:40 pm

3 Replies

3100 Views

Last post by butt sb
Wed Dec 04, 2013 2:01 pm
Relaxation of Graphite

Last post by farzaneh « Mon Dec 02, 2013 6:33 pm
Replies: 2
by farzaneh » Sun Dec 01, 2013 8:53 am

2 Replies

2619 Views

Last post by farzaneh
Mon Dec 02, 2013 6:33 pm
MD Restart Pbm

Last post by admin « Mon Dec 02, 2013 4:14 pm
Replies: 1
by kmkumar » Sun Nov 24, 2013 11:56 pm

1 Replies

2153 Views

Last post by admin
Mon Dec 02, 2013 4:14 pm
site projected DOS for a spin-polarized system

Last post by admin « Mon Dec 02, 2013 4:12 pm
Replies: 1
by elhmo » Wed Nov 27, 2013 1:37 pm

1 Replies

2256 Views

Last post by admin
Mon Dec 02, 2013 4:12 pm
Positive Energy and Hanging on first few electronic steps in supercell

Last post by admin « Mon Dec 02, 2013 4:08 pm
Replies: 4
by wwwennie » Mon Nov 18, 2013 2:20 am

4 Replies

4088 Views

Last post by admin
Mon Dec 02, 2013 4:08 pm
Too Small Band Gap of Silicon (~0.65 eV) Calculated by VASP

Last post by kzhuo3 « Mon Dec 02, 2013 7:28 am
Replies: 1
by wenpengzhu » Sun Dec 01, 2013 10:22 pm

1 Replies

5087 Views

Last post by kzhuo3
Mon Dec 02, 2013 7:28 am
Band structure for a non relaxed cell

Last post by Nice « Thu Nov 28, 2013 3:14 pm
Replies: 1
by Nice » Wed Nov 27, 2013 1:50 pm

1 Replies

1866 Views

Last post by Nice
Thu Nov 28, 2013 3:14 pm
KPOINT effect in surface energy calculations

Last post by ccccc « Wed Nov 27, 2013 11:53 pm
Replies: 9
by ccccc » Mon Nov 25, 2013 6:22 pm

9 Replies

8108 Views

Last post by ccccc
Wed Nov 27, 2013 11:53 pm
lattice basis and selective dynamics

Last post by Nice « Wed Nov 27, 2013 5:36 pm
Replies: 2
by rpnabar » Mon Jul 17, 2006 1:53 pm

2 Replies

3140 Views

Last post by Nice
Wed Nov 27, 2013 5:36 pm
BSE calculation

Last post by yunhailiseu « Wed Nov 27, 2013 2:31 pm
Replies: 18
by giacomo giorgi » Sat Feb 16, 2013 7:12 am
1

2
18 Replies

21380 Views

Last post by yunhailiseu
Wed Nov 27, 2013 2:31 pm
Can't reproduce antiferromagnetic behavior

Last post by elhmo « Wed Nov 27, 2013 2:29 pm
Replies: 3
by TLV » Sun Nov 24, 2013 11:00 am

3 Replies

3312 Views

Last post by elhmo
Wed Nov 27, 2013 2:29 pm
format of spin polarized LOCPOT

Last post by elhmo « Wed Nov 27, 2013 2:22 pm
Replies: 1
by alpha » Fri Nov 22, 2013 2:45 am

1 Replies

2353 Views

Last post by elhmo
Wed Nov 27, 2013 2:22 pm
How do I simulate Scanning Tunneling microscope image?

Last post by alizah « Wed Nov 20, 2013 11:17 am
Replies: 3
by vasplover » Wed Oct 31, 2007 7:55 pm

3 Replies

5696 Views

Last post by alizah
Wed Nov 20, 2013 11:17 am
Fluorine INCAR

Last post by alex « Mon Nov 18, 2013 4:56 pm
Replies: 1
by nawwara » Mon Nov 18, 2013 4:10 pm

1 Replies

2037 Views

Last post by alex
Mon Nov 18, 2013 4:56 pm

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