Using VASP

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H+ in vasp

Last post by esantos « Sun Apr 08, 2012 2:14 am
Replies: 6
by esantos » Thu Mar 29, 2012 10:58 pm

6 Replies

5035 Views

Last post by esantos
Sun Apr 08, 2012 2:14 am
Average electrostatic potential in PBE and HSE06

Last post by davionknight « Sat Apr 07, 2012 9:40 pm
Replies: 1
by davionknight » Sat Apr 07, 2012 4:39 am

1 Replies

3888 Views

Last post by davionknight
Sat Apr 07, 2012 9:40 pm
GLLB potential in vasp?

Last post by admin « Thu Apr 05, 2012 3:02 pm
Replies: 1
by jber » Wed Apr 04, 2012 3:19 pm

1 Replies

2841 Views

Last post by admin
Thu Apr 05, 2012 3:02 pm
convergence problem with isolated Ti atom

Last post by rpf « Thu Apr 05, 2012 1:32 pm
Replies: 3
by linpo » Wed Feb 20, 2008 5:53 pm

3 Replies

3789 Views

Last post by rpf
Thu Apr 05, 2012 1:32 pm
Band decomposed chargedensity for Spinpolarized calculation (magnetic system)

Last post by grybos « Wed Apr 04, 2012 11:33 am
Replies: 1
by giacomo giorgi » Wed Jun 01, 2011 12:36 pm

1 Replies

5023 Views

Last post by grybos
Wed Apr 04, 2012 11:33 am
How can I get the value of band gap.

Last post by tlchan « Wed Apr 04, 2012 5:29 am
Replies: 2
by Lee » Sun Apr 01, 2012 6:09 pm

2 Replies

3865 Views

Last post by tlchan
Wed Apr 04, 2012 5:29 am
VASP crashes when I use bigger atoms in POTCAR

Last post by tlchan « Wed Apr 04, 2012 5:25 am
Replies: 2
by vasp_user » Tue Apr 03, 2012 5:27 am

2 Replies

2461 Views

Last post by tlchan
Wed Apr 04, 2012 5:25 am
coverage determination

Last post by tlchan « Wed Apr 04, 2012 5:06 am
Replies: 1
by apple » Sun Mar 25, 2012 4:53 am

1 Replies

2178 Views

Last post by tlchan
Wed Apr 04, 2012 5:06 am
ISIF=8 : relaxation of the ions, of the volume but not of the cell shape.

Last post by lzhang09 « Tue Apr 03, 2012 9:49 pm
Replies: 1
by jp » Fri Jul 08, 2011 1:15 pm

1 Replies

3796 Views

Last post by lzhang09
Tue Apr 03, 2012 9:49 pm
VASP calculation while maintaining the ratio of the lattice constants

Last post by admin « Tue Apr 03, 2012 12:33 pm
Replies: 1
by arkulkarni245 » Mon Mar 26, 2012 6:34 am

1 Replies

2110 Views

Last post by admin
Tue Apr 03, 2012 12:33 pm
OUTCAR and CONTCAR

Last post by admin « Tue Apr 03, 2012 12:20 pm
Replies: 1
by Leny » Tue Mar 27, 2012 4:18 pm

1 Replies

2058 Views

Last post by admin
Tue Apr 03, 2012 12:20 pm
Calculating zero-field splitting within VASP

Last post by admin « Tue Apr 03, 2012 12:11 pm
Replies: 1
by ltrgordon » Mon Apr 02, 2012 9:15 pm

1 Replies

2509 Views

Last post by admin
Tue Apr 03, 2012 12:11 pm
HSE06 calculation - improving the convergence

Last post by Lee « Sun Apr 01, 2012 9:47 am
Replies: 3
by giacomo giorgi » Wed Nov 16, 2011 12:06 pm

3 Replies

3533 Views

Last post by Lee
Sun Apr 01, 2012 9:47 am
Rerun NEB calculation

Last post by Leny « Fri Mar 30, 2012 3:21 am
Replies: 6
by Leny » Tue Mar 27, 2012 3:43 pm

6 Replies

4412 Views

Last post by Leny
Fri Mar 30, 2012 3:21 am
is Andersen thermostat available in 4.6? -Dtbdyn ?

Last post by admin « Wed Mar 28, 2012 10:57 am
Replies: 1
by hess8 » Tue Mar 27, 2012 11:31 pm

1 Replies

2104 Views

Last post by admin
Wed Mar 28, 2012 10:57 am
help,how can I get the potential energy of each atom in a structure using DFT package

Last post by weikexueerzhan « Tue Mar 27, 2012 5:07 am
Replies: 11
by weikexueerzhan » Thu Mar 15, 2012 6:44 am

11 Replies

11737 Views

Last post by weikexueerzhan
Tue Mar 27, 2012 5:07 am
neb.dat

Last post by Leny « Tue Mar 27, 2012 1:42 am
Replies: 2
by Leny » Mon Mar 26, 2012 12:20 pm

2 Replies

3705 Views

Last post by Leny
Tue Mar 27, 2012 1:42 am
dipole correction

Last post by apple « Sun Mar 25, 2012 6:58 pm
Replies: 2
by apple » Mon Mar 19, 2012 9:46 pm

2 Replies

2605 Views

Last post by apple
Sun Mar 25, 2012 6:58 pm
Si bandgap

Last post by kuntalroy « Sun Mar 25, 2012 4:04 am
Replies: 2
by kuntalroy » Wed Mar 14, 2012 5:52 am

2 Replies

2499 Views

Last post by kuntalroy
Sun Mar 25, 2012 4:04 am
Energy vs Volume for Silicon Diamond in VASP

Last post by jess « Fri Mar 23, 2012 11:19 pm
Replies: 7
by jess » Thu Feb 02, 2012 11:26 pm

7 Replies

7009 Views

Last post by jess
Fri Mar 23, 2012 11:19 pm

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