Using VASP

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Constant-pressure molecular dynamics in VASP.5.3.2

Last post by maartendft « Wed Dec 19, 2012 8:39 pm
Replies: 22
by pblanko » Thu Sep 20, 2012 5:02 am
1

2
22 Replies

15377 Views

Last post by maartendft
Wed Dec 19, 2012 8:39 pm
Bandstructure calculation

Last post by mperezjigato « Wed Dec 19, 2012 10:59 am
Replies: 1
by bhinnema » Mon Dec 05, 2005 4:40 pm

1 Replies

2160 Views

Last post by mperezjigato
Wed Dec 19, 2012 10:59 am
MD (Nose Thermostat) decaying constant of motion and another error regarding timestep

Last post by rabi « Wed Dec 19, 2012 7:22 am
Replies: 4
by dodo » Fri May 11, 2012 5:36 pm

4 Replies

4506 Views

Last post by rabi
Wed Dec 19, 2012 7:22 am
Surface Defects and Relative Energies....

Last post by alex « Mon Dec 17, 2012 4:31 pm
Replies: 5
by danith » Mon Dec 17, 2012 9:36 am

5 Replies

1761 Views

Last post by alex
Mon Dec 17, 2012 4:31 pm
ELFCAR and PARCHG

Last post by jovisstar « Thu Dec 13, 2012 6:37 am
Replies: 3
by kmkumar » Wed Sep 21, 2011 1:43 pm

3 Replies

2782 Views

Last post by jovisstar
Thu Dec 13, 2012 6:37 am
how to design a suppercell which contain a dislocation

Last post by magal « Wed Dec 12, 2012 4:13 pm
Replies: 6
by dyc_2008 » Tue Mar 29, 2011 1:37 pm

6 Replies

2230 Views

Last post by magal
Wed Dec 12, 2012 4:13 pm
Still Bandstructure of Si in GW

Last post by juhL « Tue Dec 11, 2012 3:38 pm
Replies: 3
by liu » Fri Dec 07, 2012 10:19 am

3 Replies

1326 Views

Last post by juhL
Tue Dec 11, 2012 3:38 pm
Direction of external electric field

Last post by hadoan « Tue Dec 04, 2012 11:44 pm
Replies: 2
by hadoan » Tue Dec 04, 2012 2:07 am

2 Replies

2155 Views

Last post by hadoan
Tue Dec 04, 2012 11:44 pm
Bad convergance of 111 surface of Ni FCC for 16 and 20 atoms

Last post by smanos « Tue Dec 04, 2012 1:41 pm
Replies: 2
by smanos » Thu Nov 29, 2012 7:23 pm

2 Replies

11137 Views

Last post by smanos
Tue Dec 04, 2012 1:41 pm
KPOINTS right o wrong?

Last post by admin « Mon Dec 03, 2012 1:22 pm
Replies: 1
by danith » Mon Dec 03, 2012 6:42 am

1 Replies

1051 Views

Last post by admin
Mon Dec 03, 2012 1:22 pm
convergence of ionic steps when calculating uniaxial stress

Last post by admin « Wed Nov 28, 2012 6:14 pm
Replies: 1
by dengbanvs » Thu Nov 08, 2012 1:35 am

1 Replies

1493 Views

Last post by admin
Wed Nov 28, 2012 6:14 pm
Finer DOS plot of HSE calculation

Last post by dhfphysics « Wed Nov 21, 2012 8:24 am
Replies: 2
by laalitha » Fri Nov 09, 2012 7:15 pm

2 Replies

1619 Views

Last post by dhfphysics
Wed Nov 21, 2012 8:24 am
As on GaSb...

Last post by giacomo giorgi « Tue Nov 20, 2012 3:48 am
Replies: 1
by danith » Sun Nov 18, 2012 3:17 pm

1 Replies

1089 Views

Last post by giacomo giorgi
Tue Nov 20, 2012 3:48 am
centrosymmetric structure and Spontaneous polarization

Last post by jlbettis « Fri Nov 16, 2012 11:57 pm
Replies: 1
by swarnakamal » Fri Nov 16, 2012 9:38 am

1 Replies

1364 Views

Last post by jlbettis
Fri Nov 16, 2012 11:57 pm
LO-TO splitting in vasp 5.2

Last post by yiwang62 « Thu Nov 15, 2012 10:13 pm
Replies: 3
by boris » Mon May 03, 2010 1:09 pm

3 Replies

3080 Views

Last post by yiwang62
Thu Nov 15, 2012 10:13 pm
111 surface of an fcc structure

Last post by maartendft « Wed Nov 14, 2012 3:05 am
Replies: 1
by smanos » Tue Nov 06, 2012 2:08 pm

1 Replies

1076 Views

Last post by maartendft
Wed Nov 14, 2012 3:05 am
energy zero point

Last post by tlchan « Tue Nov 13, 2012 11:03 am
Replies: 2
by w6765579 » Thu Oct 25, 2012 4:38 pm

2 Replies

1062 Views

Last post by tlchan
Tue Nov 13, 2012 11:03 am
Strange total energy results for a graphene with positive and negative charges.

Last post by tlchan « Tue Nov 13, 2012 11:00 am
Replies: 1
by yige » Mon Oct 29, 2012 9:24 am

1 Replies

1717 Views

Last post by tlchan
Tue Nov 13, 2012 11:00 am
Visualizing band decomposed charge density

Last post by tlchan « Tue Nov 13, 2012 10:55 am
Replies: 1
by bhaskarchilukuri » Mon Nov 05, 2012 10:55 pm

1 Replies

1326 Views

Last post by tlchan
Tue Nov 13, 2012 10:55 am
Space group number of the Relaxed structure

Last post by maartendft « Sat Nov 10, 2012 1:29 am
Replies: 3
by swarnakamal » Mon Nov 05, 2012 2:59 pm

3 Replies

2041 Views

Last post by maartendft
Sat Nov 10, 2012 1:29 am

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