Using VASP

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Ionic Radius computation

Last post by tlchan « Wed Sep 26, 2012 4:01 am
Replies: 2
by Eduard » Mon Sep 17, 2012 5:24 pm

2 Replies

2846 Views

Last post by tlchan
Wed Sep 26, 2012 4:01 am
setting lda + U parameter

Last post by jedidi « Tue Sep 25, 2012 5:35 pm
Replies: 2
by satish2414 » Fri Sep 14, 2012 9:57 am

2 Replies

3029 Views

Last post by jedidi
Tue Sep 25, 2012 5:35 pm
potential energy as a collective variable in metadynamics

Last post by admin « Tue Sep 25, 2012 3:43 pm
Replies: 1
by liding » Thu Sep 20, 2012 11:55 am

1 Replies

2057 Views

Last post by admin
Tue Sep 25, 2012 3:43 pm
La2CuO4 DOS for LDA & LDA+U

Last post by b_lack « Tue Sep 25, 2012 9:59 am
Replies: 2
by b_lack » Mon Sep 24, 2012 8:17 am

2 Replies

2267 Views

Last post by b_lack
Tue Sep 25, 2012 9:59 am
how to perform constant pressure MD?

Last post by pblanko « Tue Sep 25, 2012 12:43 am
Replies: 1
by nanology » Mon Sep 24, 2012 11:27 pm

1 Replies

1781 Views

Last post by pblanko
Tue Sep 25, 2012 12:43 am
Exchange of atoms...

Last post by Danny « Sun Sep 23, 2012 9:33 pm
Replies: 1
by danith » Wed Sep 12, 2012 4:51 pm

1 Replies

1654 Views

Last post by Danny
Sun Sep 23, 2012 9:33 pm
thermostat

Last post by cenwanglai « Sun Sep 16, 2012 2:39 am
Replies: 1
by poivre » Wed Sep 12, 2012 3:52 pm

1 Replies

2165 Views

Last post by cenwanglai
Sun Sep 16, 2012 2:39 am
spin density visualization

Last post by jlrch « Fri Sep 14, 2012 2:59 am
Replies: 1
by d7cf88 » Thu Aug 23, 2012 6:05 pm

1 Replies

2935 Views

Last post by jlrch
Fri Sep 14, 2012 2:59 am
calculating NiO slab energy

Last post by satish2414 « Thu Sep 13, 2012 5:48 pm
Replies: 2
by siva » Tue Oct 18, 2005 5:06 am

2 Replies

3498 Views

Last post by satish2414
Thu Sep 13, 2012 5:48 pm
Van der waal interaction calculation

Last post by kelum « Wed Sep 12, 2012 4:29 pm
Replies: 3
by naresh124 » Tue Sep 11, 2012 9:50 am

3 Replies

4934 Views

Last post by kelum
Wed Sep 12, 2012 4:29 pm
Geometric optimization and Temperature

Last post by saran6187 « Tue Sep 11, 2012 8:48 pm
Replies: 2
by saran6187 » Mon Sep 10, 2012 4:46 pm

2 Replies

2540 Views

Last post by saran6187
Tue Sep 11, 2012 8:48 pm
Question on the surpercell size

Last post by vistawanted « Tue Sep 11, 2012 8:27 am
Replies: 2
by xskong » Wed Sep 05, 2012 10:48 am

2 Replies

2071 Views

Last post by vistawanted
Tue Sep 11, 2012 8:27 am
vdW-DF functional

Last post by silviautpl « Wed Sep 05, 2012 11:37 am
Replies: 2
by silviautpl » Sun Sep 02, 2012 5:57 pm

2 Replies

2785 Views

Last post by silviautpl
Wed Sep 05, 2012 11:37 am
Useing vasp4.6 and 5.2 results in different energies

Last post by boris « Wed Sep 05, 2012 11:16 am
Replies: 3
by dyc_2008 » Sun Sep 02, 2012 5:15 am

3 Replies

2481 Views

Last post by boris
Wed Sep 05, 2012 11:16 am
PhD.-thesis G. Kresse

Last post by alex « Tue Sep 04, 2012 9:02 am
Replies: 6
by maartendft » Thu Jun 21, 2012 6:08 am

6 Replies

4399 Views

Last post by alex
Tue Sep 04, 2012 9:02 am
FERWE & FERDO tags

Last post by matusalem « Thu Aug 30, 2012 11:02 pm
Replies: 2
by windiks » Tue Aug 16, 2005 1:01 pm

2 Replies

8814 Views

Last post by matusalem
Thu Aug 30, 2012 11:02 pm
Orbital energies of molecules

Last post by admin « Thu Aug 30, 2012 3:49 pm
Replies: 2
by ...andRobin! » Fri Aug 10, 2012 4:01 am

2 Replies

2879 Views

Last post by admin
Thu Aug 30, 2012 3:49 pm
DFT without atoms

Last post by tlchan « Thu Aug 30, 2012 4:05 am
Replies: 1
by efang » Fri Aug 10, 2012 1:54 am

1 Replies

1670 Views

Last post by tlchan
Thu Aug 30, 2012 4:05 am
Fractional occupancies in the Ni free atom

Last post by kelum « Wed Aug 22, 2012 9:27 am
Replies: 3
by Free Electron » Tue Aug 21, 2012 12:53 pm

3 Replies

3264 Views

Last post by kelum
Wed Aug 22, 2012 9:27 am
How to apply uniaxial stress?

Last post by maartendft « Tue Aug 21, 2012 8:23 pm
Replies: 2
by zrfssh » Thu Aug 02, 2012 6:16 am

2 Replies

4909 Views

Last post by maartendft
Tue Aug 21, 2012 8:23 pm

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