Using VASP

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no initial positions read in

Last post by admin « Thu Jan 02, 2014 1:05 pm
Replies: 9
by linglin » Wed Apr 09, 2008 1:40 am

9 Replies

11355 Views

Last post by admin
Thu Jan 02, 2014 1:05 pm
How to set kpoints file in simulation of surfaces.

Last post by sanghongqian « Tue Dec 31, 2013 3:20 pm
Replies: 1
by shyam » Tue Dec 24, 2013 3:56 pm

1 Replies

1881 Views

Last post by sanghongqian
Tue Dec 31, 2013 3:20 pm
Spin and magnetic for the

Last post by mwchang « Thu Dec 26, 2013 1:14 pm
Replies: 1
by mwchang » Thu Dec 26, 2013 11:09 am

1 Replies

2280 Views

Last post by mwchang
Thu Dec 26, 2013 1:14 pm
negative frequency-dependent imaginary dielectric constant in GW calculation

Last post by kamalch « Tue Dec 24, 2013 2:42 pm
Replies: 1
by nanofish » Wed Nov 10, 2010 3:26 pm

1 Replies

2856 Views

Last post by kamalch
Tue Dec 24, 2013 2:42 pm
Cr2O3 in pure state

Last post by TarekHammad « Sun Dec 22, 2013 3:42 pm
Replies: 3
by superyoyo » Mon Nov 29, 2010 5:29 am

3 Replies

4296 Views

Last post by TarekHammad
Sun Dec 22, 2013 3:42 pm
modified becke-johnson mBJ

Last post by wyxsdu « Tue Dec 17, 2013 11:30 am
Replies: 5
by user224 » Sat Aug 10, 2013 8:05 pm

5 Replies

4107 Views

Last post by wyxsdu
Tue Dec 17, 2013 11:30 am
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

7841 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

2750 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

2343 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

3761 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

1952 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

2383 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

1717 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

3809 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

3539 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

2850 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

2117 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

2782 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

2816 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

2370 Views

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

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