Using VASP

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calculate the dipole moment of a slab

Last post by dhfphysics « Tue Dec 17, 2013 2:48 am
Replies: 1
by hanhanfudan » Tue Oct 16, 2012 6:33 am

1 Replies

6685 Views

Last post by dhfphysics
Tue Dec 17, 2013 2:48 am
Simulated STM images with vasp

Last post by kambiz « Mon Dec 16, 2013 3:28 am
Replies: 2
by shyam » Thu Sep 05, 2013 12:41 pm

2 Replies

1867 Views

Last post by kambiz
Mon Dec 16, 2013 3:28 am
Which PAW for Hartree-Fock calculations?

Last post by eariel « Thu Dec 12, 2013 12:42 pm
Replies: 1
by ahyla » Wed Dec 11, 2013 9:50 pm

1 Replies

1477 Views

Last post by eariel
Thu Dec 12, 2013 12:42 pm
Relaxation of ions with EFIELD_PEAD

Last post by eariel « Tue Dec 10, 2013 12:11 pm
Replies: 1
by jq » Fri Apr 06, 2012 5:59 am

1 Replies

2872 Views

Last post by eariel
Tue Dec 10, 2013 12:11 pm
van der waal force

Last post by yundong « Tue Dec 10, 2013 9:37 am
Replies: 1
by yundong » Mon Nov 04, 2013 10:37 am

1 Replies

1192 Views

Last post by yundong
Tue Dec 10, 2013 9:37 am
noncollinear spin density

Last post by admin « Mon Dec 09, 2013 2:52 pm
Replies: 1
by ntuxi » Fri Nov 29, 2013 10:48 am

1 Replies

1623 Views

Last post by admin
Mon Dec 09, 2013 2:52 pm
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

980 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

2927 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

2068 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

1786 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

1365 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

1720 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

1670 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

1368 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

1262 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

1297 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

2460 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

3833 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

973 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

5302 Views

Last post by ccccc
Wed Nov 27, 2013 11:53 pm

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