Using VASP

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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

4549 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

5638 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

4905 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

3055 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

2643 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

4478 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

2684 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

2562 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

3050 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

4406 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

5404 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

2582 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

13817 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

4590 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

3164 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

3050 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

8335 Views

Last post by jess
Fri Mar 23, 2012 11:19 pm
cell drift during MD

Last post by Michael « Fri Mar 23, 2012 6:36 pm
Replies: 4
by lucyyang » Fri Mar 09, 2012 1:03 am

4 Replies

6562 Views

Last post by Michael
Fri Mar 23, 2012 6:36 pm
Plotting wave functions

Last post by Danny « Fri Mar 23, 2012 2:59 pm
Replies: 3
by maryam » Thu Mar 22, 2012 8:09 am

3 Replies

4716 Views

Last post by Danny
Fri Mar 23, 2012 2:59 pm
A question about PARCHG

Last post by repent03 « Thu Mar 22, 2012 6:48 am
Replies: 2
by repent03 » Wed Mar 21, 2012 6:53 am

2 Replies

4305 Views

Last post by repent03
Thu Mar 22, 2012 6:48 am

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